Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391106/Gau-2134841.inp" -scrdir="/scratch/webmo-1704971/391106/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 2134842. 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 3-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY --------------------------------------------------- 1/18=120,19=15,26=3,38=1/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C2H4O2 methyl formate --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 3 B7 4 A6 2 D5 0 Variables: B1 1.5 B2 1.5 B3 1.275 B4 1.09 B5 1.09 B6 1.09 B7 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 120. D1 0. D2 180. D3 -60. D4 60. D5 180. 3 tetrahedral angles replaced. The following ModRedundant input section has been read: D 1 2 3 4 S 360 1.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,5) 1.09 estimate D2E/DX2 ! ! R3 R(1,6) 1.09 estimate D2E/DX2 ! ! R4 R(1,7) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.275 estimate D2E/DX2 ! ! R7 R(3,8) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A9 A(2,3,8) 120.0 estimate D2E/DX2 ! ! A10 A(4,3,8) 120.0 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 0.0 Scan ! ! D5 D(1,2,3,8) 180.0 estimate D2E/DX2 ! ! D6 D(2,3,4,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of optimizations in scan= 361 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.299038 0.000000 2.250000 4 8 0 2.403220 0.000000 1.612500 5 1 0 -1.027662 0.000000 -0.363333 6 1 0 0.513831 0.889981 -0.363333 7 1 0 0.513831 -0.889981 -0.363333 8 1 0 1.299038 0.000000 3.340000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.598076 1.500000 0.000000 4 O 2.894067 2.405852 1.275000 0.000000 5 H 1.090000 2.127933 3.499006 3.959150 0.000000 6 H 1.090000 2.127933 2.870214 2.875026 1.779963 7 H 1.090000 2.127933 2.870214 2.875026 1.779963 8 H 3.583727 2.252354 1.090000 2.050238 4.373581 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 3.888868 3.888868 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Rotational constants (GHZ): 18.8003339 5.8041416 4.5628105 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 114.8450484139 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.33D-03 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.110753398 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0063 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.17752 -19.14519 -10.33527 -10.23717 -1.06273 Alpha occ. eigenvalues -- -1.00133 -0.72431 -0.62219 -0.52125 -0.47390 Alpha occ. eigenvalues -- -0.46729 -0.44165 -0.39896 -0.36601 -0.31186 Alpha occ. eigenvalues -- -0.29817 Alpha virt. eigenvalues -- -0.05469 0.00459 0.01488 0.01905 0.04505 Alpha virt. eigenvalues -- 0.04648 0.06891 0.08162 0.10575 0.12253 Alpha virt. eigenvalues -- 0.13931 0.14371 0.16688 0.18320 0.20102 Alpha virt. eigenvalues -- 0.22145 0.22335 0.24549 0.24687 0.25894 Alpha virt. eigenvalues -- 0.27482 0.30632 0.31089 0.39254 0.40811 Alpha virt. eigenvalues -- 0.43242 0.47778 0.51582 0.52157 0.55619 Alpha virt. eigenvalues -- 0.57642 0.60778 0.61271 0.63827 0.65207 Alpha virt. eigenvalues -- 0.69637 0.74580 0.79135 0.81971 0.82513 Alpha virt. eigenvalues -- 0.91606 1.03139 1.04808 1.05830 1.08088 Alpha virt. eigenvalues -- 1.08850 1.11512 1.13989 1.17318 1.21791 Alpha virt. eigenvalues -- 1.26621 1.28770 1.42787 1.44965 1.48368 Alpha virt. eigenvalues -- 1.52614 1.53263 1.61015 1.63428 1.65033 Alpha virt. eigenvalues -- 1.82059 1.82367 1.85104 1.95835 1.96449 Alpha virt. eigenvalues -- 2.02981 2.04769 2.14386 2.14786 2.17707 Alpha virt. eigenvalues -- 2.30061 2.33488 2.38566 2.40597 2.45462 Alpha virt. eigenvalues -- 2.57875 2.62360 2.68533 2.73519 2.74046 Alpha virt. eigenvalues -- 2.90852 3.09541 3.15515 3.18953 3.20140 Alpha virt. eigenvalues -- 3.27644 3.30101 3.32689 3.39180 3.42300 Alpha virt. eigenvalues -- 3.52864 3.71493 3.80292 3.91128 4.17044 Alpha virt. eigenvalues -- 4.18375 4.96203 4.99603 5.06145 5.17762 Alpha virt. eigenvalues -- 5.40488 5.80991 6.72873 6.81307 6.89248 Alpha virt. eigenvalues -- 6.92646 6.92764 7.01035 7.11246 7.18762 Alpha virt. eigenvalues -- 7.34875 7.40882 23.84946 23.92894 49.85187 Alpha virt. eigenvalues -- 49.93400 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.788075 0.163072 -0.072511 0.008928 0.406497 0.412098 2 O 0.163072 8.209646 0.220792 -0.050726 -0.035987 -0.028399 3 C -0.072511 0.220792 4.618094 0.441491 0.005511 -0.003175 4 O 0.008928 -0.050726 0.441491 8.070723 0.000873 -0.000148 5 H 0.406497 -0.035987 0.005511 0.000873 0.542346 -0.029075 6 H 0.412098 -0.028399 -0.003175 -0.000148 -0.029075 0.540712 7 H 0.412098 -0.028399 -0.003175 -0.000148 -0.029075 -0.033068 8 H 0.008167 -0.053283 0.416403 -0.038966 -0.000105 -0.000005 7 8 1 C 0.412098 0.008167 2 O -0.028399 -0.053283 3 C -0.003175 0.416403 4 O -0.000148 -0.038966 5 H -0.029075 -0.000105 6 H -0.033068 -0.000005 7 H 0.540712 -0.000005 8 H -0.000005 0.510334 Mulliken charges: 1 1 C -0.126424 2 O -0.396716 3 C 0.376569 4 O -0.432026 5 H 0.139016 6 H 0.141061 7 H 0.141061 8 H 0.157460 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.294713 2 O -0.396716 3 C 0.534029 4 O -0.432026 Electronic spatial extent (au): = 561.6229 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.5607 Y= -0.0000 Z= -0.1104 Tot= 1.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.9535 YY= -23.8090 ZZ= -18.0052 XY= -0.0000 XZ= 0.5588 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3642 YY= 0.7802 ZZ= 6.5840 XY= -0.0000 XZ= 0.5588 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -89.0699 YYY= -0.0000 ZZZ= -61.1412 XYY= -20.0238 XXY= -0.0000 XXZ= -40.8507 XZZ= -12.0391 YZZ= -0.0000 YYZ= -30.6059 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -353.7549 YYYY= -29.3010 ZZZZ= -273.3642 XXXY= -0.0000 XXXZ= -156.7001 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -77.7269 ZZZY= 0.0000 XXYY= -52.2356 XXZZ= -119.5481 YYZZ= -69.5801 XXYZ= -0.0000 YYXZ= -39.2933 ZZXY= -0.0000 N-N= 1.148450484139D+02 E-N=-7.673509406501D+02 KE= 2.276812729740D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.020175445 0.000000000 0.022796551 2 8 0.041574022 0.000000000 0.032555512 3 6 0.048096761 -0.000000000 -0.123590855 4 8 -0.090298457 -0.000000000 0.055323780 5 1 -0.001380011 -0.000000000 0.011978959 6 1 0.000772632 -0.000526848 0.001421221 7 1 0.000772632 0.000526848 0.001421221 8 1 -0.019713024 -0.000000000 -0.001906388 ------------------------------------------------------------------- Cartesian Forces: Max 0.123590855 RMS 0.037115219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.105862058 RMS 0.032041386 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.01857 0.09988 0.09988 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.22000 0.25000 Eigenvalues --- 0.32377 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.746431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.11423753D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.821 Iteration 1 RMS(Cart)= 0.11990257 RMS(Int)= 0.00234662 Iteration 2 RMS(Cart)= 0.00211567 RMS(Int)= 0.00013255 Iteration 3 RMS(Cart)= 0.00000942 RMS(Int)= 0.00013246 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013246 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.03762 0.00000 -0.08238 -0.08238 2.75221 R2 2.05980 -0.00269 0.00000 -0.00554 -0.00554 2.05427 R3 2.05980 -0.00054 0.00000 -0.00111 -0.00111 2.05869 R4 2.05980 -0.00054 0.00000 -0.00111 -0.00111 2.05869 R5 2.83459 -0.08871 0.00000 -0.19426 -0.19426 2.64033 R6 2.40940 -0.10586 0.00000 -0.10898 -0.10898 2.30042 R7 2.05980 -0.00191 0.00000 -0.00392 -0.00392 2.05588 A1 1.91063 -0.01772 0.00000 -0.07092 -0.07120 1.83943 A2 1.91063 0.00145 0.00000 0.00665 0.00643 1.91706 A3 1.91063 0.00145 0.00000 0.00665 0.00643 1.91706 A4 1.91063 0.00650 0.00000 0.02324 0.02294 1.93358 A5 1.91063 0.00650 0.00000 0.02324 0.02294 1.93358 A6 1.91063 0.00182 0.00000 0.01115 0.01097 1.92161 A7 2.09440 -0.03726 0.00000 -0.10159 -0.10159 1.99281 A8 2.09440 0.01797 0.00000 0.05442 0.05442 2.14881 A9 2.09440 -0.02929 0.00000 -0.10615 -0.10615 1.98824 A10 2.09440 0.01132 0.00000 0.05174 0.05174 2.14613 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00200 0.00000 -0.01090 -0.01079 -1.05799 D3 1.04720 0.00200 0.00000 0.01090 0.01079 1.05799 D4 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.105862 0.000450 NO RMS Force 0.032762 0.000300 NO Maximum Displacement 0.223279 0.001800 NO RMS Displacement 0.119878 0.001200 NO Predicted change in Energy=-2.705929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055385 -0.000000 0.063284 2 8 0 0.005128 0.000000 1.518821 3 6 0 1.259242 0.000000 2.134751 4 8 0 2.305694 0.000000 1.512793 5 1 0 -0.982116 0.000000 -0.261239 6 1 0 0.570614 0.892939 -0.288878 7 1 0 0.570614 -0.892939 -0.288878 8 1 0 1.216737 -0.000000 3.221846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.456404 0.000000 3 C 2.395882 1.397201 0.000000 4 O 2.676746 2.300574 1.217331 0.000000 5 H 1.087071 2.035501 3.280923 3.735892 0.000000 6 H 1.089412 2.094013 2.673112 2.655911 1.791389 7 H 1.089412 2.094013 2.673112 2.655911 1.791389 8 H 3.365301 2.090045 1.087925 2.026497 4.119082 6 7 8 6 H 0.000000 7 H 1.785878 0.000000 8 H 3.679674 3.679674 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Rotational constants (GHZ): 19.2829214 6.7489931 5.1634383 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4646435804 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.75D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.070410 -0.000000 -0.022707 Rot= 0.999970 0.000000 -0.007710 -0.000000 Ang= -0.88 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140110718 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000420652 0.000000000 0.008705523 2 8 0.030265324 0.000000000 0.017640508 3 6 0.003079945 -0.000000000 -0.046385099 4 8 -0.024715697 0.000000000 0.017322868 5 1 0.000062532 -0.000000000 0.001038419 6 1 0.000273482 -0.000840480 -0.000591194 7 1 0.000273482 0.000840480 -0.000591194 8 1 -0.009659720 0.000000000 0.002860169 ------------------------------------------------------------------- Cartesian Forces: Max 0.046385099 RMS 0.013662579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039640430 RMS 0.011249984 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.94D-02 DEPred=-2.71D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0117D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.01984 0.09982 0.10412 0.15413 Eigenvalues --- 0.16000 0.16000 0.16524 0.21291 0.26216 Eigenvalues --- 0.28893 0.33319 0.34811 0.34813 0.34813 Eigenvalues --- 0.35161 0.738131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.62671631D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.36917. Iteration 1 RMS(Cart)= 0.04129383 RMS(Int)= 0.00099282 Iteration 2 RMS(Cart)= 0.00103528 RMS(Int)= 0.00008993 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00008993 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75221 -0.00852 -0.03041 0.01234 -0.01807 2.73413 R2 2.05427 -0.00037 -0.00204 0.00171 -0.00033 2.05393 R3 2.05869 -0.00037 -0.00041 -0.00081 -0.00122 2.05747 R4 2.05869 -0.00037 -0.00041 -0.00081 -0.00122 2.05747 R5 2.64033 -0.03964 -0.07172 -0.05287 -0.12459 2.51574 R6 2.30042 -0.03010 -0.04023 -0.00394 -0.04418 2.25625 R7 2.05588 0.00324 -0.00145 0.01486 0.01341 2.06929 A1 1.83943 -0.00169 -0.02628 0.04388 0.01739 1.85683 A2 1.91706 0.00112 0.00237 0.00361 0.00585 1.92291 A3 1.91706 0.00112 0.00237 0.00361 0.00585 1.92291 A4 1.93358 0.00032 0.00847 -0.01335 -0.00508 1.92850 A5 1.93358 0.00032 0.00847 -0.01335 -0.00508 1.92850 A6 1.92161 -0.00117 0.00405 -0.02154 -0.01758 1.90403 A7 1.99281 -0.00086 -0.03750 0.06069 0.02319 2.01600 A8 2.14881 0.01001 0.02009 0.02460 0.04469 2.19351 A9 1.98824 -0.01481 -0.03919 -0.03256 -0.07174 1.91650 A10 2.14613 0.00480 0.01910 0.00795 0.02705 2.17318 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05799 0.00001 -0.00398 0.01106 0.00717 -1.05082 D3 1.05799 -0.00001 0.00398 -0.01106 -0.00717 1.05082 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.039640 0.000450 NO RMS Force 0.011503 0.000300 NO Maximum Displacement 0.115756 0.001800 NO RMS Displacement 0.041693 0.001200 NO Predicted change in Energy=-4.904801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060076 0.000000 0.081577 2 8 0 0.061322 -0.000000 1.528416 3 6 0 1.263319 -0.000000 2.100681 4 8 0 2.308962 -0.000000 1.524350 5 1 0 -0.982923 -0.000000 -0.224190 6 1 0 0.567530 0.886895 -0.294357 7 1 0 0.567530 -0.886895 -0.294357 8 1 0 1.155481 0.000000 3.190379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.446839 0.000000 3 C 2.350441 1.331272 0.000000 4 O 2.671906 2.247644 1.193954 0.000000 5 H 1.086894 2.040116 3.232743 3.727452 0.000000 6 H 1.088769 2.089337 2.647057 2.669619 1.787570 7 H 1.088769 2.089337 2.647057 2.669619 1.787570 8 H 3.296144 1.989801 1.095021 2.026369 4.028902 6 7 8 6 H 0.000000 7 H 1.773790 0.000000 8 H 3.643577 3.643577 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Rotational constants (GHZ): 20.1908350 6.9000172 5.3140554 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.5507026524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.59D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.019255 -0.000000 0.009620 Rot= 0.999999 -0.000000 -0.001685 -0.000000 Ang= -0.19 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143862141 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000587276 -0.000000000 0.000232649 2 8 -0.007730588 -0.000000000 -0.004576458 3 6 -0.003030259 0.000000000 0.004838295 4 8 0.011316888 -0.000000000 -0.005315204 5 1 -0.000157692 0.000000000 0.002119854 6 1 0.000245888 0.000421692 0.000260951 7 1 0.000245888 -0.000421692 0.000260950 8 1 -0.001477400 -0.000000000 0.002178963 ------------------------------------------------------------------- Cartesian Forces: Max 0.011316888 RMS 0.003428325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012477404 RMS 0.003237599 Search for a local minimum. Step number 3 out of a maximum of 33 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -3.75D-03 DEPred=-4.90D-03 R= 7.65D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 8.4853D-01 4.9506D-01 Trust test= 7.65D-01 RLast= 1.65D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02053 0.09937 0.10265 0.15906 Eigenvalues --- 0.16000 0.16001 0.16458 0.21185 0.26136 Eigenvalues --- 0.33025 0.33955 0.34812 0.34813 0.34833 Eigenvalues --- 0.37769 0.848211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.61381816D-04 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.10495. Iteration 1 RMS(Cart)= 0.01327773 RMS(Int)= 0.00011814 Iteration 2 RMS(Cart)= 0.00012436 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001127 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73413 -0.00288 0.00190 -0.01142 -0.00953 2.72460 R2 2.05393 -0.00044 0.00004 -0.00127 -0.00124 2.05270 R3 2.05747 0.00037 0.00013 0.00079 0.00092 2.05839 R4 2.05747 0.00037 0.00013 0.00079 0.00092 2.05839 R5 2.51574 0.00688 0.01308 0.00163 0.01471 2.53045 R6 2.25625 0.01248 0.00464 0.00951 0.01415 2.27039 R7 2.06929 0.00231 -0.00141 0.00736 0.00595 2.07524 A1 1.85683 -0.00312 -0.00183 -0.01855 -0.02040 1.83643 A2 1.92291 0.00003 -0.00061 0.00165 0.00102 1.92393 A3 1.92291 0.00003 -0.00061 0.00165 0.00102 1.92393 A4 1.92850 0.00117 0.00053 0.00560 0.00611 1.93461 A5 1.92850 0.00117 0.00053 0.00560 0.00611 1.93461 A6 1.90403 0.00067 0.00184 0.00369 0.00552 1.90955 A7 2.01600 0.00092 -0.00243 0.00372 0.00129 2.01729 A8 2.19351 0.00208 -0.00469 0.01519 0.01050 2.20401 A9 1.91650 -0.00234 0.00753 -0.02394 -0.01641 1.90009 A10 2.17318 0.00026 -0.00284 0.00875 0.00591 2.17909 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05082 -0.00043 -0.00075 -0.00336 -0.00410 -1.05492 D3 1.05082 0.00043 0.00075 0.00336 0.00410 1.05492 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.012477 0.000450 NO RMS Force 0.003310 0.000300 NO Maximum Displacement 0.035881 0.001800 NO RMS Displacement 0.013319 0.001200 NO Predicted change in Energy=-2.369751D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061024 -0.000000 0.078029 2 8 0 0.060716 0.000000 1.519828 3 6 0 1.268377 0.000000 2.098295 4 8 0 2.327949 0.000000 1.531935 5 1 0 -0.987057 0.000000 -0.207352 6 1 0 0.565278 0.889032 -0.298571 7 1 0 0.565278 -0.889032 -0.298571 8 1 0 1.139732 -0.000000 3.188906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441799 0.000000 3 C 2.353546 1.339056 0.000000 4 O 2.693101 2.267266 1.201440 0.000000 5 H 1.086240 2.020143 3.225368 3.743580 0.000000 6 H 1.089255 2.086033 2.651357 2.692238 1.791213 7 H 1.089255 2.086033 2.651357 2.692238 1.791213 8 H 3.292593 1.987486 1.098172 2.038973 4.007219 6 7 8 6 H 0.000000 7 H 1.778064 0.000000 8 H 3.644568 3.644568 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Rotational constants (GHZ): 20.2303059 6.8085456 5.2631480 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1266143792 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.90D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.012940 0.000000 -0.004686 Rot= 1.000000 0.000000 0.000757 -0.000000 Ang= 0.09 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144037780 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000685226 0.000000000 -0.000322219 2 8 0.001598375 0.000000000 -0.000258858 3 6 0.001444070 -0.000000000 0.001116031 4 8 -0.002781548 0.000000000 0.000158832 5 1 0.000016660 -0.000000000 -0.000593775 6 1 0.000014943 0.000031249 -0.000108637 7 1 0.000014943 -0.000031249 -0.000108637 8 1 0.000377783 0.000000000 0.000117262 ------------------------------------------------------------------- Cartesian Forces: Max 0.002781548 RMS 0.000785907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002527298 RMS 0.000832894 Search for a local minimum. Step number 4 out of a maximum of 33 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.76D-04 DEPred=-2.37D-04 R= 7.41D-01 TightC=F SS= 1.41D+00 RLast= 3.90D-02 DXNew= 8.4853D-01 1.1692D-01 Trust test= 7.41D-01 RLast= 3.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.02068 0.09976 0.10388 0.15502 Eigenvalues --- 0.16000 0.16000 0.16779 0.22665 0.26926 Eigenvalues --- 0.33608 0.34732 0.34810 0.34813 0.35896 Eigenvalues --- 0.37666 0.922501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.61312488D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of -0.19820. Iteration 1 RMS(Cart)= 0.00372061 RMS(Int)= 0.00001017 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000263 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000263 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72460 0.00113 0.00189 0.00063 0.00252 2.72712 R2 2.05270 0.00014 0.00025 0.00004 0.00028 2.05298 R3 2.05839 0.00007 -0.00018 0.00036 0.00018 2.05857 R4 2.05839 0.00007 -0.00018 0.00036 0.00018 2.05857 R5 2.53045 -0.00026 -0.00292 0.00316 0.00024 2.53069 R6 2.27039 -0.00253 -0.00280 0.00049 -0.00231 2.26808 R7 2.07524 0.00007 -0.00118 0.00128 0.00010 2.07535 A1 1.83643 0.00088 0.00404 -0.00030 0.00375 1.84018 A2 1.92393 -0.00004 -0.00020 -0.00013 -0.00033 1.92360 A3 1.92393 -0.00004 -0.00020 -0.00013 -0.00033 1.92360 A4 1.93461 -0.00031 -0.00121 0.00016 -0.00105 1.93356 A5 1.93461 -0.00031 -0.00121 0.00016 -0.00105 1.93356 A6 1.90955 -0.00016 -0.00109 0.00022 -0.00087 1.90868 A7 2.01729 0.00075 -0.00026 0.00203 0.00177 2.01906 A8 2.20401 -0.00204 -0.00208 -0.00529 -0.00737 2.19664 A9 1.90009 0.00143 0.00325 0.00264 0.00590 1.90598 A10 2.17909 0.00062 -0.00117 0.00265 0.00147 2.18056 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05492 0.00012 0.00081 -0.00005 0.00076 -1.05416 D3 1.05492 -0.00012 -0.00081 0.00005 -0.00076 1.05416 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000852 0.000300 NO Maximum Displacement 0.009430 0.001800 NO RMS Displacement 0.003720 0.001200 NO Predicted change in Energy=-1.921651D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060753 0.000000 0.077731 2 8 0 0.060898 -0.000000 1.520862 3 6 0 1.267828 -0.000000 2.101147 4 8 0 2.322959 -0.000000 1.529118 5 1 0 -0.986486 -0.000000 -0.211288 6 1 0 0.565665 0.888834 -0.298721 7 1 0 0.565665 -0.888834 -0.298721 8 1 0 1.144016 0.000000 3.192372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443130 0.000000 3 C 2.356107 1.339183 0.000000 4 O 2.687769 2.262076 1.200216 0.000000 5 H 1.086390 2.024193 3.229441 3.739177 0.000000 6 H 1.089348 2.087031 2.653757 2.686839 1.790766 7 H 1.089348 2.087031 2.653757 2.686839 1.790766 8 H 3.297642 1.991756 1.098227 2.038706 4.015463 6 7 8 6 H 0.000000 7 H 1.777669 0.000000 8 H 3.648596 3.648596 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.1932879 6.8269154 5.2715210 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1652051228 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.002968 -0.000000 0.000542 Rot= 1.000000 -0.000000 -0.000157 0.000000 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144055891 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000041047 -0.000000000 0.000181650 2 8 0.000104718 -0.000000000 0.000071414 3 6 0.000004273 0.000000001 -0.000256461 4 8 -0.000045752 -0.000000000 0.000141611 5 1 0.000006269 0.000000000 -0.000018007 6 1 0.000014273 -0.000004305 -0.000011616 7 1 0.000014273 0.000004305 -0.000011616 8 1 -0.000057005 -0.000000001 -0.000096976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000256461 RMS 0.000079691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000200329 RMS 0.000079062 Search for a local minimum. Step number 5 out of a maximum of 33 on scan point 1 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.81D-05 DEPred=-1.92D-05 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3494D-02 Trust test= 9.42D-01 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00369 0.02066 0.09955 0.10367 0.15329 Eigenvalues --- 0.15999 0.16000 0.16692 0.23539 0.26832 Eigenvalues --- 0.33506 0.34760 0.34794 0.34813 0.36344 Eigenvalues --- 0.39538 0.918421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-4.62527895D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93045 0.06955 Iteration 1 RMS(Cart)= 0.00042107 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72712 -0.00014 -0.00018 -0.00019 -0.00036 2.72676 R2 2.05298 -0.00000 -0.00002 0.00002 0.00000 2.05298 R3 2.05857 0.00001 -0.00001 0.00004 0.00003 2.05860 R4 2.05857 0.00001 -0.00001 0.00004 0.00003 2.05860 R5 2.53069 -0.00018 -0.00002 -0.00045 -0.00046 2.53023 R6 2.26808 -0.00011 0.00016 -0.00029 -0.00013 2.26795 R7 2.07535 -0.00009 -0.00001 -0.00017 -0.00018 2.07517 A1 1.84018 0.00003 -0.00026 0.00060 0.00034 1.84051 A2 1.92360 0.00000 0.00002 -0.00002 0.00000 1.92360 A3 1.92360 0.00000 0.00002 -0.00002 0.00000 1.92360 A4 1.93356 -0.00001 0.00007 -0.00011 -0.00004 1.93352 A5 1.93356 -0.00001 0.00007 -0.00011 -0.00004 1.93352 A6 1.90868 -0.00002 0.00006 -0.00031 -0.00025 1.90843 A7 2.01906 -0.00001 -0.00012 0.00029 0.00017 2.01923 A8 2.19664 0.00020 0.00051 0.00025 0.00076 2.19740 A9 1.90598 -0.00017 -0.00041 -0.00033 -0.00074 1.90524 A10 2.18056 -0.00003 -0.00010 0.00009 -0.00002 2.18055 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 -1.05416 0.00001 -0.00005 0.00021 0.00015 -1.05401 D3 1.05416 -0.00001 0.00005 -0.00021 -0.00015 1.05401 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 -3.14159 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.000943 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-2.312646D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0893 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3392 -DE/DX = -0.0002 ! ! R6 R(3,4) 1.2002 -DE/DX = -0.0001 ! ! R7 R(3,8) 1.0982 -DE/DX = -0.0001 ! ! A1 A(2,1,5) 105.4343 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2141 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2141 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7849 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7849 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3593 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6837 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8581 -DE/DX = 0.0002 ! ! A9 A(2,3,8) 109.2048 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.9371 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -60.3989 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 60.3989 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -180.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,8) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00398992 RMS(Int)= 0.00219331 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00219327 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219327 Iteration 1 RMS(Cart)= 0.00144918 RMS(Int)= 0.00079661 Iteration 2 RMS(Cart)= 0.00052636 RMS(Int)= 0.00088395 Iteration 3 RMS(Cart)= 0.00019118 RMS(Int)= 0.00095255 Iteration 4 RMS(Cart)= 0.00006944 RMS(Int)= 0.00098117 Iteration 5 RMS(Cart)= 0.00002522 RMS(Int)= 0.00099199 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099598 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099744 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099797 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060622 -0.000614 0.077900 2 8 0 0.061216 0.003080 1.520834 3 6 0 1.267997 -0.000681 2.100853 4 8 0 2.323419 0.010233 1.529604 5 1 0 -0.986601 0.003199 -0.211155 6 1 0 0.569418 0.884982 -0.300989 7 1 0 0.561690 -0.892530 -0.296436 8 1 0 1.143535 -0.007671 3.191889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442939 0.000000 3 C 2.355863 1.338938 0.000000 4 O 2.688459 2.262232 1.200150 0.000000 5 H 1.086390 2.024280 3.229336 3.739856 0.000000 6 H 1.089362 2.086878 2.653536 2.681935 1.790756 7 H 1.089362 2.086878 2.653536 2.693156 1.790756 8 H 3.296919 1.990968 1.098135 2.038538 4.014761 6 7 8 6 H 0.000000 7 H 1.777534 0.000000 8 H 3.650566 3.645535 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2044830 6.8248610 5.2710997 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1704545065 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000369 0.001369 0.000130 Rot= 0.999999 -0.000219 0.000007 -0.001429 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144049071 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004275 0.000360617 0.000052077 2 8 -0.000027349 -0.000755182 -0.000044922 3 6 0.000029572 0.001149772 0.000027362 4 8 -0.000009718 -0.000541759 -0.000006797 5 1 0.000004046 -0.000014067 -0.000000522 6 1 -0.000009992 -0.000013191 -0.000042287 7 1 0.000013227 -0.000018501 0.000020858 8 1 -0.000004061 -0.000167688 -0.000005768 ------------------------------------------------------------------- Cartesian Forces: Max 0.001149772 RMS 0.000313215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000514376 RMS 0.000143883 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 2 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.02067 0.09955 0.10364 0.15329 Eigenvalues --- 0.15999 0.16000 0.16692 0.23539 0.26832 Eigenvalues --- 0.33506 0.34760 0.34794 0.34813 0.36344 Eigenvalues --- 0.39538 0.918421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.45525009D-06 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246011 RMS(Int)= 0.00000710 Iteration 2 RMS(Cart)= 0.00000693 RMS(Int)= 0.00000262 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000262 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72676 -0.00003 0.00000 -0.00010 -0.00010 2.72666 R2 2.05298 -0.00000 0.00000 -0.00001 -0.00001 2.05297 R3 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05859 R4 2.05860 0.00001 0.00000 0.00004 0.00004 2.05864 R5 2.53023 0.00002 0.00000 0.00006 0.00006 2.53029 R6 2.26796 -0.00001 0.00000 -0.00001 -0.00001 2.26794 R7 2.07517 -0.00000 0.00000 -0.00001 -0.00001 2.07516 A1 1.84051 -0.00000 0.00000 -0.00003 -0.00003 1.84048 A2 1.92360 0.00009 0.00000 0.00057 0.00057 1.92418 A3 1.92360 -0.00006 0.00000 -0.00041 -0.00041 1.92319 A4 1.93352 -0.00001 0.00000 0.00001 0.00001 1.93354 A5 1.93352 -0.00000 0.00000 -0.00010 -0.00010 1.93343 A6 1.90843 -0.00001 0.00000 -0.00004 -0.00004 1.90839 A7 2.01923 -0.00000 0.00000 -0.00001 -0.00001 2.01922 A8 2.19739 -0.00001 0.00000 -0.00002 -0.00003 2.19736 A9 1.90525 -0.00000 0.00000 0.00000 -0.00001 1.90525 A10 2.18051 0.00001 0.00000 0.00007 0.00006 2.18057 D1 3.14159 -0.00003 0.00000 -0.00353 -0.00353 3.13806 D2 -1.05401 -0.00000 0.00000 -0.00323 -0.00323 -1.05724 D3 1.05401 0.00000 0.00000 -0.00318 -0.00318 1.05083 D4 0.01745 -0.00051 0.00000 0.00000 0.00000 0.01745 D5 -3.13164 -0.00015 0.00000 0.00683 0.00683 -3.12481 D6 3.13295 0.00042 0.00000 0.00787 0.00787 3.14083 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.006031 0.001800 NO RMS Displacement 0.002460 0.001200 NO Predicted change in Energy=-1.227345D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060644 -0.000062 0.077941 2 8 0 0.061207 0.006150 1.520815 3 6 0 1.267999 0.001069 2.100875 4 8 0 2.323427 0.008946 1.529600 5 1 0 -0.986582 0.001573 -0.211105 6 1 0 0.568188 0.885341 -0.303068 7 1 0 0.562917 -0.892155 -0.294414 8 1 0 1.143498 -0.010862 3.191857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442888 0.000000 3 C 2.355837 1.338970 0.000000 4 O 2.688416 2.262238 1.200143 0.000000 5 H 1.086385 2.024212 3.229302 3.739822 0.000000 6 H 1.089361 2.087236 2.655299 2.684698 1.790758 7 H 1.089383 2.086557 2.651867 2.690428 1.790709 8 H 3.296842 1.990986 1.098128 2.038559 4.014667 6 7 8 6 H 0.000000 7 H 1.777525 0.000000 8 H 3.653582 3.642505 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2046004 6.8249473 5.2711758 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1709008401 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000007 0.001340 0.000009 Rot= 1.000000 0.000485 0.000002 0.000660 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144049242 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000122 0.000319152 0.000019575 2 8 -0.000005113 -0.000566091 -0.000014222 3 6 0.000012188 0.000337994 0.000005679 4 8 -0.000007794 -0.000263792 -0.000000139 5 1 -0.000000411 0.000007885 -0.000005019 6 1 -0.000009398 0.000001061 -0.000007791 7 1 0.000012320 0.000000072 0.000002013 8 1 -0.000001913 0.000163719 -0.000000096 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566091 RMS 0.000162557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425107 RMS 0.000119586 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 2 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.71D-07 DEPred=-1.23D-06 R= 1.40D-01 Trust test= 1.40D-01 RLast= 1.19D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00349 0.04145 0.09954 0.10350 0.15325 Eigenvalues --- 0.15752 0.15999 0.16692 0.23537 0.26824 Eigenvalues --- 0.33506 0.34760 0.34791 0.34810 0.36308 Eigenvalues --- 0.39538 0.918401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07514356D-07 EMin= 3.48781135D-03 Quartic linear search produced a step of -0.46247. Iteration 1 RMS(Cart)= 0.00120988 RMS(Int)= 0.00000184 Iteration 2 RMS(Cart)= 0.00000172 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72666 -0.00001 0.00004 -0.00007 -0.00002 2.72664 R2 2.05297 0.00000 0.00000 -0.00000 0.00000 2.05297 R3 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 R4 2.05864 0.00000 -0.00002 0.00003 0.00001 2.05865 R5 2.53029 0.00000 -0.00003 0.00004 0.00001 2.53030 R6 2.26794 -0.00001 0.00001 -0.00001 -0.00001 2.26794 R7 2.07516 -0.00000 0.00001 -0.00001 -0.00000 2.07516 A1 1.84048 0.00000 0.00001 0.00000 0.00002 1.84050 A2 1.92418 0.00001 -0.00026 0.00032 0.00005 1.92423 A3 1.92319 -0.00001 0.00019 -0.00023 -0.00004 1.92316 A4 1.93354 -0.00001 -0.00001 -0.00005 -0.00005 1.93348 A5 1.93343 0.00001 0.00005 -0.00001 0.00003 1.93346 A6 1.90839 -0.00000 0.00002 -0.00003 -0.00001 1.90837 A7 2.01922 0.00000 0.00000 -0.00000 0.00000 2.01922 A8 2.19736 -0.00000 0.00001 -0.00002 -0.00001 2.19736 A9 1.90525 0.00000 0.00000 -0.00001 -0.00001 1.90524 A10 2.18057 0.00000 -0.00003 0.00003 0.00001 2.18058 D1 3.13806 -0.00000 0.00163 -0.00283 -0.00120 3.13686 D2 -1.05724 -0.00001 0.00149 -0.00272 -0.00122 -1.05846 D3 1.05083 -0.00001 0.00147 -0.00270 -0.00123 1.04960 D4 0.01745 -0.00043 -0.00000 0.00000 0.00000 0.01745 D5 -3.12481 -0.00038 -0.00316 -0.00013 -0.00329 -3.12809 D6 3.14083 0.00005 -0.00364 -0.00015 -0.00379 3.13704 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.003551 0.001800 NO RMS Displacement 0.001210 0.001200 NO Predicted change in Energy=-5.420107D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060642 0.000110 0.077947 2 8 0 0.061211 0.005753 1.520812 3 6 0 1.268005 -0.000085 2.100873 4 8 0 2.323429 0.007555 1.529595 5 1 0 -0.986584 0.001062 -0.211109 6 1 0 0.567477 0.886042 -0.302771 7 1 0 0.563626 -0.891454 -0.294729 8 1 0 1.143492 -0.008983 3.191881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442875 0.000000 3 C 2.355834 1.338976 0.000000 4 O 2.688409 2.262236 1.200140 0.000000 5 H 1.086387 2.024215 3.229308 3.739823 0.000000 6 H 1.089360 2.087263 2.655836 2.685641 1.790726 7 H 1.089388 2.086525 2.651338 2.689476 1.790734 8 H 3.296852 1.990985 1.098126 2.038558 4.014681 6 7 8 6 H 0.000000 7 H 1.777519 0.000000 8 H 3.653143 3.643000 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2047377 6.8249663 5.2711847 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1710640445 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000004 0.000003 0.000001 Rot= 1.000000 -0.000083 -0.000001 0.000192 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144049790 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001071 0.000257653 0.000012008 2 8 -0.000003332 -0.000621045 -0.000008965 3 6 0.000004855 0.000736785 0.000007719 4 8 -0.000003143 -0.000395274 -0.000002706 5 1 -0.000000158 0.000005852 -0.000003344 6 1 -0.000000346 0.000008090 0.000006229 7 1 0.000002779 0.000007546 -0.000010032 8 1 -0.000001727 0.000000392 -0.000000909 ------------------------------------------------------------------- Cartesian Forces: Max 0.000736785 RMS 0.000219073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462674 RMS 0.000121111 Search for a local minimum. Step number 3 out of a maximum of 33 on scan point 2 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.48D-07 DEPred=-5.42D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 5.44D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 Eigenvalues --- 0.00321 0.04130 0.09954 0.10452 0.15322 Eigenvalues --- 0.15982 0.16366 0.16685 0.23537 0.26809 Eigenvalues --- 0.33506 0.34756 0.34789 0.34823 0.36269 Eigenvalues --- 0.39538 0.918311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.89210648D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.11836 -0.11836 Iteration 1 RMS(Cart)= 0.00044794 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000009 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72664 -0.00001 -0.00000 -0.00002 -0.00003 2.72661 R2 2.05297 0.00000 0.00000 0.00000 0.00000 2.05298 R3 2.05859 0.00000 -0.00000 0.00001 0.00001 2.05860 R4 2.05865 -0.00000 0.00000 -0.00001 -0.00000 2.05864 R5 2.53030 0.00000 0.00000 0.00000 0.00001 2.53030 R6 2.26794 -0.00000 -0.00000 -0.00000 -0.00000 2.26793 R7 2.07516 -0.00000 -0.00000 -0.00000 -0.00000 2.07516 A1 1.84050 0.00000 0.00000 0.00002 0.00002 1.84052 A2 1.92423 -0.00002 0.00001 -0.00014 -0.00013 1.92410 A3 1.92316 0.00002 -0.00000 0.00016 0.00015 1.92331 A4 1.93348 -0.00000 -0.00001 -0.00006 -0.00006 1.93342 A5 1.93346 0.00000 0.00000 0.00004 0.00004 1.93350 A6 1.90837 -0.00000 -0.00000 -0.00002 -0.00002 1.90836 A7 2.01922 0.00000 0.00000 0.00000 0.00000 2.01923 A8 2.19736 -0.00000 -0.00000 -0.00000 -0.00000 2.19735 A9 1.90524 -0.00000 -0.00000 -0.00000 -0.00001 1.90524 A10 2.18058 0.00000 0.00000 0.00001 0.00001 2.18059 D1 3.13686 0.00001 -0.00014 -0.00067 -0.00081 3.13605 D2 -1.05846 -0.00001 -0.00014 -0.00081 -0.00095 -1.05941 D3 1.04960 -0.00001 -0.00015 -0.00081 -0.00096 1.04864 D4 0.01745 -0.00046 0.00000 0.00000 0.00000 0.01745 D5 -3.12809 -0.00026 -0.00039 0.00036 -0.00003 -3.12812 D6 3.13704 0.00023 -0.00045 0.00042 -0.00003 3.13701 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001296 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-8.016359D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4529 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2502 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1887 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7804 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.779 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6929 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8992 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1624 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.938 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.729 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -60.6454 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 60.1376 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 1.0 -DE/DX = -0.0005 ! ! D5 D(1,2,3,8) -179.2265 -DE/DX = -0.0003 ! ! D6 D(2,3,4,8) 179.739 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399004 RMS(Int)= 0.00219334 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219330 Iteration 1 RMS(Cart)= 0.00144922 RMS(Int)= 0.00079662 Iteration 2 RMS(Cart)= 0.00052638 RMS(Int)= 0.00088395 Iteration 3 RMS(Cart)= 0.00019118 RMS(Int)= 0.00095255 Iteration 4 RMS(Cart)= 0.00006944 RMS(Int)= 0.00098117 Iteration 5 RMS(Cart)= 0.00002522 RMS(Int)= 0.00099200 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099598 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099744 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099797 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060619 -0.000456 0.077951 2 8 0 0.061265 0.009178 1.520781 3 6 0 1.268038 -0.000852 2.100835 4 8 0 2.323465 0.017101 1.529793 5 1 0 -0.986602 0.003874 -0.211100 6 1 0 0.570879 0.882510 -0.305099 7 1 0 0.560128 -0.894925 -0.292426 8 1 0 1.143504 -0.016429 3.191766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442862 0.000000 3 C 2.355828 1.338980 0.000000 4 O 2.688610 2.262232 1.200141 0.000000 5 H 1.086389 2.024220 3.229315 3.739977 0.000000 6 H 1.089367 2.087163 2.656102 2.680917 1.790694 7 H 1.089387 2.086621 2.651076 2.694741 1.790762 8 H 3.296777 1.991002 1.098126 2.038526 4.014631 6 7 8 6 H 0.000000 7 H 1.777513 0.000000 8 H 3.655688 3.640286 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2069039 6.8241550 5.2710572 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1701796865 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000125 0.001492 0.000009 Rot= 0.999999 -0.000157 0.000014 -0.001260 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144030076 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005734 0.000644406 -0.000004081 2 8 -0.000015601 -0.001393483 -0.000010417 3 6 0.000013362 0.001890621 0.000036901 4 8 0.000000487 -0.000937366 -0.000016766 5 1 0.000001529 -0.000011732 -0.000003002 6 1 -0.000013362 -0.000011181 -0.000034175 7 1 0.000010500 -0.000012494 0.000032723 8 1 -0.000002648 -0.000168772 -0.000001184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001890621 RMS 0.000534003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976592 RMS 0.000260201 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 3 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00321 0.04130 0.09954 0.10452 0.15322 Eigenvalues --- 0.15982 0.16366 0.16685 0.23537 0.26809 Eigenvalues --- 0.33506 0.34756 0.34789 0.34823 0.36269 Eigenvalues --- 0.39538 0.918311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45217177D-06 EMin= 3.20824319D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00240352 RMS(Int)= 0.00000394 Iteration 2 RMS(Cart)= 0.00000451 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 0.00000 0.00000 -0.00000 -0.00000 2.72661 R2 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R3 2.05861 -0.00000 0.00000 -0.00002 -0.00002 2.05859 R4 2.05864 0.00000 0.00000 0.00002 0.00002 2.05867 R5 2.53030 0.00001 0.00000 0.00004 0.00004 2.53035 R6 2.26794 -0.00000 0.00000 -0.00002 -0.00002 2.26792 R7 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A1 1.84052 0.00000 0.00000 0.00001 0.00001 1.84053 A2 1.92410 0.00007 0.00000 0.00065 0.00065 1.92475 A3 1.92331 -0.00007 0.00000 -0.00062 -0.00062 1.92268 A4 1.93342 -0.00001 0.00000 -0.00000 -0.00000 1.93342 A5 1.93350 0.00000 0.00000 -0.00005 -0.00005 1.93346 A6 1.90836 0.00000 0.00000 0.00001 0.00001 1.90836 A7 2.01923 0.00001 0.00000 0.00004 0.00004 2.01927 A8 2.19734 0.00001 0.00000 0.00003 0.00003 2.19737 A9 1.90526 -0.00001 0.00000 -0.00002 -0.00002 1.90525 A10 2.18052 0.00000 0.00000 0.00002 0.00002 2.18054 D1 3.13605 -0.00003 0.00000 -0.00471 -0.00471 3.13134 D2 -1.05941 -0.00000 0.00000 -0.00436 -0.00436 -1.06377 D3 1.04864 -0.00000 0.00000 -0.00433 -0.00433 1.04431 D4 0.03491 -0.00098 0.00000 0.00000 0.00000 0.03491 D5 -3.11816 -0.00041 0.00000 0.00353 0.00353 -3.11463 D6 3.12837 0.00065 0.00000 0.00407 0.00407 3.13243 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.004986 0.001800 NO RMS Displacement 0.002403 0.001200 NO Predicted change in Energy=-7.254574D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060613 0.000295 0.077941 2 8 0 0.061310 0.011816 1.520755 3 6 0 1.268063 -0.000265 2.100864 4 8 0 2.323552 0.014481 1.529861 5 1 0 -0.986627 0.001757 -0.211070 6 1 0 0.568935 0.883565 -0.306949 7 1 0 0.562014 -0.893865 -0.290657 8 1 0 1.143437 -0.017784 3.191755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442860 0.000000 3 C 2.355876 1.339001 0.000000 4 O 2.688711 2.262262 1.200133 0.000000 5 H 1.086389 2.024226 3.229345 3.740092 0.000000 6 H 1.089357 2.087613 2.658476 2.684746 1.790684 7 H 1.089399 2.086187 2.648848 2.691170 1.790743 8 H 3.296767 1.991009 1.098127 2.038530 4.014570 6 7 8 6 H 0.000000 7 H 1.777519 0.000000 8 H 3.658334 3.637687 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2076513 6.8237080 5.2708594 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1690227101 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000071 0.001359 0.000011 Rot= 1.000000 0.000392 0.000006 0.000838 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144030808 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000010754 0.000525721 -0.000004965 2 8 -0.000008051 -0.001246963 -0.000001684 3 6 0.000000523 0.001479699 0.000027655 4 8 -0.000001600 -0.000791243 -0.000020401 5 1 -0.000000046 0.000009708 -0.000000956 6 1 -0.000001774 0.000012740 0.000015505 7 1 0.000002642 0.000012281 -0.000015664 8 1 -0.000002448 -0.000001942 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.001479699 RMS 0.000440132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924525 RMS 0.000241901 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 3 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.31D-07 DEPred=-7.25D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 9.47D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00297 0.04115 0.09954 0.10667 0.15322 Eigenvalues --- 0.15983 0.16680 0.17225 0.23546 0.26810 Eigenvalues --- 0.33508 0.34756 0.34789 0.34829 0.36274 Eigenvalues --- 0.39545 0.918311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.10681854D-08 EMin= 2.97068486D-03 Quartic linear search produced a step of 0.00796. Iteration 1 RMS(Cart)= 0.00068209 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 0.00000 -0.00000 -0.00000 -0.00000 2.72661 R2 2.05298 0.00000 -0.00000 0.00000 0.00000 2.05298 R3 2.05859 0.00000 -0.00000 0.00001 0.00001 2.05860 R4 2.05867 -0.00000 0.00000 -0.00001 -0.00001 2.05866 R5 2.53035 -0.00000 0.00000 -0.00001 -0.00001 2.53034 R6 2.26792 -0.00000 -0.00000 0.00000 0.00000 2.26792 R7 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A1 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84053 A2 1.92475 -0.00004 0.00001 -0.00024 -0.00024 1.92451 A3 1.92268 0.00004 -0.00000 0.00025 0.00025 1.92293 A4 1.93342 -0.00000 -0.00000 -0.00009 -0.00009 1.93333 A5 1.93346 0.00000 -0.00000 0.00008 0.00008 1.93354 A6 1.90836 0.00000 0.00000 0.00000 0.00000 1.90837 A7 2.01927 -0.00000 0.00000 -0.00001 -0.00001 2.01926 A8 2.19737 -0.00000 0.00000 -0.00002 -0.00002 2.19736 A9 1.90525 -0.00000 -0.00000 -0.00000 -0.00000 1.90524 A10 2.18054 0.00001 0.00000 0.00002 0.00002 2.18056 D1 3.13134 0.00001 -0.00004 -0.00121 -0.00125 3.13009 D2 -1.06377 -0.00001 -0.00003 -0.00145 -0.00148 -1.06525 D3 1.04431 -0.00001 -0.00003 -0.00144 -0.00148 1.04283 D4 0.03491 -0.00092 0.00000 0.00000 0.00000 0.03491 D5 -3.11463 -0.00053 0.00003 0.00008 0.00011 -3.11453 D6 3.13243 0.00046 0.00003 0.00009 0.00012 3.13256 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001968 0.001800 NO RMS Displacement 0.000682 0.001200 YES Predicted change in Energy=-2.049555D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060620 0.000361 0.077947 2 8 0 0.061316 0.012390 1.520755 3 6 0 1.268057 -0.000351 2.100864 4 8 0 2.323545 0.013440 1.529835 5 1 0 -0.986623 0.001160 -0.211059 6 1 0 0.568308 0.883971 -0.307015 7 1 0 0.562654 -0.893464 -0.290589 8 1 0 1.143419 -0.017505 3.191761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442858 0.000000 3 C 2.355864 1.338997 0.000000 4 O 2.688676 2.262248 1.200133 0.000000 5 H 1.086390 2.024224 3.229330 3.740064 0.000000 6 H 1.089362 2.087448 2.658863 2.685647 1.790635 7 H 1.089394 2.086356 2.648451 2.690196 1.790792 8 H 3.296757 1.991005 1.098128 2.038541 4.014550 6 7 8 6 H 0.000000 7 H 1.777520 0.000000 8 H 3.658530 3.637492 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2074102 6.8238496 5.2709285 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1694015693 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000014 0.000199 -0.000001 Rot= 1.000000 0.000102 -0.000002 0.000263 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144030833 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008860 0.000571671 -0.000007137 2 8 -0.000012433 -0.001274633 -0.000001222 3 6 0.000002528 0.001469180 0.000025133 4 8 -0.000000010 -0.000786672 -0.000016692 5 1 0.000000324 0.000003927 -0.000000844 6 1 0.000000458 0.000006241 -0.000002215 7 1 0.000000964 0.000006983 0.000002721 8 1 -0.000000691 0.000003303 0.000000256 ------------------------------------------------------------------- Cartesian Forces: Max 0.001469180 RMS 0.000443949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922831 RMS 0.000241149 Search for a local minimum. Step number 3 out of a maximum of 33 on scan point 3 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.52D-08 DEPred=-2.05D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.47D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 Eigenvalues --- 0.00207 0.04369 0.09954 0.10172 0.15327 Eigenvalues --- 0.15982 0.16680 0.18926 0.23584 0.26838 Eigenvalues --- 0.33517 0.34756 0.34789 0.34883 0.36271 Eigenvalues --- 0.39569 0.918301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.30005558D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.68576 -0.68576 Iteration 1 RMS(Cart)= 0.00049287 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 0.00000 -0.00000 0.00000 0.00000 2.72661 R2 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R3 2.05860 0.00001 0.00001 0.00002 0.00002 2.05862 R4 2.05866 -0.00001 -0.00001 -0.00002 -0.00002 2.05863 R5 2.53034 0.00000 -0.00001 0.00001 0.00000 2.53034 R6 2.26792 -0.00000 0.00000 -0.00000 -0.00000 2.26792 R7 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A1 1.84053 0.00000 -0.00000 0.00000 0.00000 1.84053 A2 1.92451 -0.00000 -0.00016 0.00013 -0.00003 1.92448 A3 1.92293 0.00000 0.00017 -0.00014 0.00003 1.92296 A4 1.93333 -0.00000 -0.00006 0.00001 -0.00006 1.93327 A5 1.93354 0.00000 0.00006 0.00000 0.00006 1.93360 A6 1.90837 0.00000 0.00000 -0.00000 -0.00000 1.90836 A7 2.01926 0.00000 -0.00001 0.00001 -0.00000 2.01926 A8 2.19736 0.00000 -0.00001 0.00001 0.00000 2.19736 A9 1.90524 -0.00000 -0.00000 0.00000 0.00000 1.90525 A10 2.18056 0.00000 0.00001 -0.00002 -0.00000 2.18055 D1 3.13009 0.00000 -0.00086 -0.00007 -0.00093 3.12916 D2 -1.06525 -0.00000 -0.00102 0.00000 -0.00101 -1.06627 D3 1.04283 -0.00000 -0.00101 -0.00000 -0.00102 1.04181 D4 0.03491 -0.00092 0.00000 0.00000 -0.00000 0.03491 D5 -3.11453 -0.00053 0.00007 -0.00011 -0.00004 -3.11457 D6 3.13256 0.00045 0.00008 -0.00013 -0.00004 3.13251 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001384 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-3.622210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4546 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2663 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1758 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7716 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7837 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3413 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.695 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8992 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1625 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9367 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.3409 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.0346 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 59.7497 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 2.0 -DE/DX = -0.0009 ! ! D5 D(1,2,3,8) -178.4493 -DE/DX = -0.0005 ! ! D6 D(2,3,4,8) 179.4823 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399005 RMS(Int)= 0.00219330 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219326 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219326 Iteration 1 RMS(Cart)= 0.00144922 RMS(Int)= 0.00079659 Iteration 2 RMS(Cart)= 0.00052636 RMS(Int)= 0.00088392 Iteration 3 RMS(Cart)= 0.00019117 RMS(Int)= 0.00095251 Iteration 4 RMS(Cart)= 0.00006943 RMS(Int)= 0.00098112 Iteration 5 RMS(Cart)= 0.00002522 RMS(Int)= 0.00099195 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099594 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099739 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099792 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060586 -0.000162 0.077935 2 8 0 0.061411 0.015835 1.520705 3 6 0 1.268107 -0.001141 2.100802 4 8 0 2.323623 0.022937 1.530160 5 1 0 -0.986663 0.003929 -0.211025 6 1 0 0.571635 0.880462 -0.309452 7 1 0 0.559173 -0.896886 -0.288194 8 1 0 1.143425 -0.024975 3.191569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442860 0.000000 3 C 2.355865 1.338998 0.000000 4 O 2.689020 2.262242 1.200136 0.000000 5 H 1.086391 2.024227 3.229328 3.740332 0.000000 6 H 1.089375 2.087434 2.659252 2.681228 1.790612 7 H 1.089382 2.086371 2.648065 2.695509 1.790819 8 H 3.296646 1.991031 1.098129 2.038490 4.014444 6 7 8 6 H 0.000000 7 H 1.777519 0.000000 8 H 3.661135 3.634602 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2107661 6.8224815 5.2706923 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1676313278 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000219 0.001535 0.000008 Rot= 0.999999 -0.000159 0.000024 -0.001248 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143998528 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015378 0.000946217 -0.000017805 2 8 -0.000034532 -0.002032107 -0.000012630 3 6 0.000021772 0.002624178 0.000073845 4 8 0.000002933 -0.001328225 -0.000039566 5 1 0.000002189 -0.000012945 -0.000003153 6 1 -0.000014178 -0.000013828 -0.000032369 7 1 0.000008913 -0.000015812 0.000032061 8 1 -0.000002475 -0.000167477 -0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.002624178 RMS 0.000755968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001435341 RMS 0.000378475 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 4 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00207 0.04369 0.09954 0.10172 0.15326 Eigenvalues --- 0.15982 0.16680 0.18925 0.23584 0.26838 Eigenvalues --- 0.33517 0.34756 0.34789 0.34883 0.36271 Eigenvalues --- 0.39568 0.918301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44129256D-06 EMin= 2.06774260D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333587 RMS(Int)= 0.00000681 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 0.00001 0.00000 0.00002 0.00002 2.72663 R2 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R3 2.05862 -0.00001 0.00000 0.00002 0.00002 2.05864 R4 2.05863 0.00001 0.00000 -0.00002 -0.00002 2.05861 R5 2.53034 0.00002 0.00000 0.00005 0.00005 2.53039 R6 2.26793 -0.00000 0.00000 -0.00002 -0.00002 2.26791 R7 2.07516 0.00000 0.00000 0.00001 0.00001 2.07517 A1 1.84053 0.00000 0.00000 0.00001 0.00001 1.84054 A2 1.92448 0.00007 0.00000 0.00043 0.00043 1.92490 A3 1.92296 -0.00007 0.00000 -0.00040 -0.00040 1.92256 A4 1.93327 -0.00001 0.00000 -0.00015 -0.00015 1.93313 A5 1.93360 0.00000 0.00000 0.00009 0.00009 1.93369 A6 1.90836 0.00000 0.00000 0.00002 0.00002 1.90838 A7 2.01926 0.00002 0.00000 0.00006 0.00006 2.01931 A8 2.19734 0.00001 0.00000 0.00004 0.00004 2.19738 A9 1.90528 -0.00001 0.00000 -0.00001 -0.00001 1.90527 A10 2.18046 0.00001 0.00000 0.00002 0.00002 2.18047 D1 3.12916 -0.00003 0.00000 -0.00668 -0.00668 3.12248 D2 -1.06627 -0.00000 0.00000 -0.00662 -0.00662 -1.07289 D3 1.04181 0.00000 0.00000 -0.00658 -0.00658 1.03523 D4 0.05236 -0.00144 0.00000 0.00000 0.00000 0.05236 D5 -3.10461 -0.00068 0.00000 0.00346 0.00346 -3.10116 D6 3.12387 0.00087 0.00000 0.00398 0.00398 3.12785 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008012 0.001800 NO RMS Displacement 0.003336 0.001200 NO Predicted change in Energy=-7.197055D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060580 0.000734 0.077913 2 8 0 0.061495 0.019281 1.520663 3 6 0 1.268134 -0.000776 2.100846 4 8 0 2.323756 0.018697 1.530248 5 1 0 -0.986702 0.000890 -0.210957 6 1 0 0.568683 0.882174 -0.311518 7 1 0 0.562047 -0.895164 -0.286267 8 1 0 1.143302 -0.025837 3.191572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442869 0.000000 3 C 2.355939 1.339027 0.000000 4 O 2.689157 2.262282 1.200125 0.000000 5 H 1.086391 2.024243 3.229353 3.740487 0.000000 6 H 1.089385 2.087752 2.662392 2.686628 1.790530 7 H 1.089371 2.086087 2.645146 2.690443 1.790868 8 H 3.296644 1.991050 1.098131 2.038492 4.014328 6 7 8 6 H 0.000000 7 H 1.777529 0.000000 8 H 3.664192 3.631659 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2115932 6.8218740 5.2704129 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1658659245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000099 0.001682 0.000013 Rot= 0.999999 0.000531 0.000008 0.001236 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143999248 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022168 0.000884530 -0.000012823 2 8 -0.000026694 -0.001913679 -0.000003771 3 6 0.000007271 0.002225938 0.000059515 4 8 -0.000001123 -0.001184124 -0.000043899 5 1 0.000000601 -0.000000581 -0.000000035 6 1 -0.000000080 -0.000003118 0.000006306 7 1 0.000001056 -0.000004009 -0.000006175 8 1 -0.000003200 -0.000004956 0.000000882 ------------------------------------------------------------------- Cartesian Forces: Max 0.002225938 RMS 0.000671086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382641 RMS 0.000361298 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 4 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.21D-07 DEPred=-7.20D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.04204 0.09954 0.10178 0.15326 Eigenvalues --- 0.15982 0.16682 0.19084 0.23600 0.26844 Eigenvalues --- 0.33521 0.34756 0.34789 0.34884 0.36277 Eigenvalues --- 0.39581 0.918301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12370521D-03 Quartic linear search produced a step of 0.00100. Iteration 1 RMS(Cart)= 0.00023885 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72663 0.00000 0.00000 0.00000 0.00000 2.72663 R2 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R3 2.05864 -0.00001 0.00000 -0.00002 -0.00002 2.05862 R4 2.05861 0.00001 -0.00000 0.00002 0.00002 2.05863 R5 2.53039 -0.00000 0.00000 -0.00001 -0.00001 2.53038 R6 2.26791 0.00000 -0.00000 0.00000 0.00000 2.26791 R7 2.07517 0.00000 0.00000 0.00000 0.00000 2.07517 A1 1.84054 -0.00000 0.00000 -0.00001 -0.00001 1.84053 A2 1.92490 -0.00001 0.00000 -0.00003 -0.00003 1.92487 A3 1.92256 0.00001 -0.00000 0.00003 0.00003 1.92259 A4 1.93313 0.00000 -0.00000 0.00002 0.00002 1.93315 A5 1.93369 -0.00000 0.00000 -0.00002 -0.00002 1.93368 A6 1.90838 0.00000 0.00000 0.00001 0.00001 1.90839 A7 2.01931 -0.00000 0.00000 -0.00001 -0.00001 2.01931 A8 2.19738 -0.00000 0.00000 -0.00002 -0.00002 2.19736 A9 1.90527 -0.00000 -0.00000 -0.00000 -0.00000 1.90526 A10 2.18047 0.00001 0.00000 0.00002 0.00002 2.18049 D1 3.12248 0.00000 -0.00001 0.00047 0.00046 3.12294 D2 -1.07289 0.00000 -0.00001 0.00047 0.00046 -1.07243 D3 1.03523 0.00000 -0.00001 0.00047 0.00047 1.03570 D4 0.05236 -0.00138 0.00000 0.00000 0.00000 0.05236 D5 -3.10116 -0.00078 0.00000 0.00008 0.00008 -3.10108 D6 3.12785 0.00069 0.00000 0.00009 0.00009 3.12795 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-1.301291D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4553 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2887 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1546 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7599 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7924 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3422 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6982 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9005 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1638 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9319 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.9051 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.472 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 59.3143 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 3.0 -DE/DX = -0.0014 ! ! D5 D(1,2,3,8) -177.6832 -DE/DX = -0.0008 ! ! D6 D(2,3,4,8) 179.2128 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399016 RMS(Int)= 0.00219328 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219324 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219324 Iteration 1 RMS(Cart)= 0.00144916 RMS(Int)= 0.00079651 Iteration 2 RMS(Cart)= 0.00052631 RMS(Int)= 0.00088383 Iteration 3 RMS(Cart)= 0.00019114 RMS(Int)= 0.00095241 Iteration 4 RMS(Cart)= 0.00006942 RMS(Int)= 0.00098102 Iteration 5 RMS(Cart)= 0.00002521 RMS(Int)= 0.00099184 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099583 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099728 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099781 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060539 0.000061 0.077900 2 8 0 0.061622 0.022206 1.520601 3 6 0 1.268204 -0.001380 2.100757 4 8 0 2.323848 0.029269 1.530680 5 1 0 -0.986751 0.004296 -0.210909 6 1 0 0.572657 0.878191 -0.313720 7 1 0 0.557865 -0.899035 -0.284100 8 1 0 1.143314 -0.033608 3.191291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442871 0.000000 3 C 2.355930 1.339021 0.000000 4 O 2.689608 2.262260 1.200130 0.000000 5 H 1.086391 2.024236 3.229343 3.740832 0.000000 6 H 1.089378 2.087726 2.662166 2.681259 1.790535 7 H 1.089381 2.086117 2.645356 2.697011 1.790866 8 H 3.296474 1.991075 1.098135 2.038441 4.014173 6 7 8 6 H 0.000000 7 H 1.777535 0.000000 8 H 3.666351 3.629057 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2160555 6.8200893 5.2701473 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1637358766 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000300 0.001278 0.000009 Rot= 0.999999 -0.000241 0.000031 -0.001511 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143954346 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000029167 0.001242486 -0.000027419 2 8 -0.000061306 -0.002667200 -0.000021028 3 6 0.000037088 0.003361750 0.000124691 4 8 0.000002951 -0.001720656 -0.000069999 5 1 0.000002454 -0.000014606 -0.000004771 6 1 -0.000015120 -0.000014736 -0.000030976 7 1 0.000007152 -0.000017856 0.000030105 8 1 -0.000002385 -0.000169182 -0.000000602 ------------------------------------------------------------------- Cartesian Forces: Max 0.003361750 RMS 0.000978497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894268 RMS 0.000497630 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 5 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.04204 0.09954 0.10178 0.15325 Eigenvalues --- 0.15982 0.16682 0.19084 0.23600 0.26844 Eigenvalues --- 0.33521 0.34756 0.34789 0.34884 0.36277 Eigenvalues --- 0.39581 0.918301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45930564D-06 EMin= 2.12371597D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00306301 RMS(Int)= 0.00000591 Iteration 2 RMS(Cart)= 0.00000700 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72663 0.00001 0.00000 0.00003 0.00003 2.72666 R2 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R3 2.05863 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05863 0.00001 0.00000 0.00000 0.00000 2.05863 R5 2.53038 0.00003 0.00000 0.00007 0.00007 2.53045 R6 2.26792 -0.00001 0.00000 -0.00002 -0.00002 2.26789 R7 2.07517 0.00000 0.00000 0.00001 0.00001 2.07518 A1 1.84053 0.00000 0.00000 0.00001 0.00001 1.84054 A2 1.92487 0.00007 0.00000 0.00039 0.00039 1.92527 A3 1.92259 -0.00007 0.00000 -0.00036 -0.00036 1.92223 A4 1.93315 -0.00001 0.00000 -0.00012 -0.00012 1.93302 A5 1.93368 -0.00000 0.00000 0.00005 0.00005 1.93373 A6 1.90839 0.00000 0.00000 0.00003 0.00003 1.90842 A7 2.01931 0.00003 0.00000 0.00007 0.00007 2.01938 A8 2.19734 0.00002 0.00000 0.00004 0.00004 2.19738 A9 1.90531 -0.00001 0.00000 -0.00001 -0.00001 1.90530 A10 2.18036 0.00001 0.00000 0.00003 0.00003 2.18039 D1 3.12294 -0.00003 0.00000 -0.00611 -0.00611 3.11683 D2 -1.07243 -0.00000 0.00000 -0.00604 -0.00604 -1.07847 D3 1.03570 0.00000 0.00000 -0.00598 -0.00598 1.02971 D4 0.06981 -0.00189 0.00000 0.00000 0.00000 0.06981 D5 -3.09112 -0.00094 0.00000 0.00357 0.00357 -3.08756 D6 3.11931 0.00110 0.00000 0.00411 0.00411 3.12342 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007184 0.001800 NO RMS Displacement 0.003063 0.001200 NO Predicted change in Energy=-7.283999D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060535 0.000885 0.077870 2 8 0 0.061728 0.025462 1.520547 3 6 0 1.268239 -0.000916 2.100818 4 8 0 2.324012 0.025467 1.530792 5 1 0 -0.986796 0.001512 -0.210821 6 1 0 0.569969 0.879707 -0.315692 7 1 0 0.560449 -0.897509 -0.282306 8 1 0 1.143161 -0.034607 3.191292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442886 0.000000 3 C 2.356028 1.339059 0.000000 4 O 2.689780 2.262307 1.200118 0.000000 5 H 1.086391 2.024255 3.229375 3.741021 0.000000 6 H 1.089377 2.088017 2.665070 2.686242 1.790458 7 H 1.089381 2.085874 2.642749 2.692464 1.790898 8 H 3.296472 1.991104 1.098140 2.038450 4.014024 6 7 8 6 H 0.000000 7 H 1.777555 0.000000 8 H 3.669258 3.626297 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2170175 6.8193186 5.2697917 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1614045540 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000127 0.001574 0.000017 Rot= 0.999999 0.000503 0.000011 0.001131 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143955075 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000036987 0.001178419 -0.000019202 2 8 -0.000051312 -0.002551245 -0.000009751 3 6 0.000019066 0.002948561 0.000103126 4 8 -0.000002827 -0.001572413 -0.000072890 5 1 0.000000132 -0.000000991 -0.000001166 6 1 0.000000635 -0.000000777 0.000000893 7 1 0.000000148 -0.000001022 -0.000001078 8 1 -0.000002830 -0.000000531 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.002948561 RMS 0.000891740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001841070 RMS 0.000481059 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 5 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.29D-07 DEPred=-7.28D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.04192 0.09953 0.10172 0.15325 Eigenvalues --- 0.15982 0.16682 0.19100 0.23609 0.26848 Eigenvalues --- 0.33522 0.34756 0.34789 0.34883 0.36278 Eigenvalues --- 0.39583 0.918301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12586000D-03 Quartic linear search produced a step of 0.00029. Iteration 1 RMS(Cart)= 0.00002119 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72666 -0.00000 0.00000 -0.00000 -0.00000 2.72666 R2 2.05298 0.00000 -0.00000 0.00000 0.00000 2.05298 R3 2.05862 -0.00000 -0.00000 -0.00000 -0.00000 2.05862 R4 2.05863 0.00000 0.00000 0.00000 0.00000 2.05864 R5 2.53045 -0.00000 0.00000 -0.00000 -0.00000 2.53045 R6 2.26789 -0.00000 -0.00000 -0.00000 -0.00000 2.26789 R7 2.07518 0.00000 0.00000 0.00000 0.00000 2.07518 A1 1.84054 0.00000 0.00000 0.00000 0.00000 1.84054 A2 1.92527 -0.00000 0.00000 -0.00000 -0.00000 1.92526 A3 1.92223 0.00000 -0.00000 0.00000 0.00000 1.92223 A4 1.93302 0.00000 -0.00000 0.00001 0.00001 1.93303 A5 1.93373 -0.00000 0.00000 -0.00001 -0.00001 1.93372 A6 1.90842 0.00000 0.00000 0.00000 0.00000 1.90842 A7 2.01938 -0.00000 0.00000 -0.00000 -0.00000 2.01938 A8 2.19738 -0.00000 0.00000 -0.00001 -0.00001 2.19737 A9 1.90530 -0.00000 -0.00000 -0.00001 -0.00001 1.90529 A10 2.18039 0.00002 0.00000 0.00002 0.00002 2.18041 D1 3.11683 -0.00000 -0.00000 0.00003 0.00003 3.11686 D2 -1.07847 0.00000 -0.00000 0.00004 0.00004 -1.07843 D3 1.02971 0.00000 -0.00000 0.00004 0.00004 1.02976 D4 0.06981 -0.00184 0.00000 0.00000 0.00000 0.06981 D5 -3.08756 -0.00105 0.00000 0.00001 0.00001 -3.08755 D6 3.12342 0.00091 0.00000 0.00001 0.00001 3.12342 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000055 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-3.868556D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4551 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3096 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1356 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.754 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7944 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7019 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9008 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1654 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9271 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.5814 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.7919 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.9983 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 4.0 -DE/DX = -0.0018 ! ! D5 D(1,2,3,8) -176.904 -DE/DX = -0.001 ! ! D6 D(2,3,4,8) 178.9585 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399025 RMS(Int)= 0.00219321 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00219317 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219317 Iteration 1 RMS(Cart)= 0.00144912 RMS(Int)= 0.00079644 Iteration 2 RMS(Cart)= 0.00052626 RMS(Int)= 0.00088375 Iteration 3 RMS(Cart)= 0.00019111 RMS(Int)= 0.00095231 Iteration 4 RMS(Cart)= 0.00006940 RMS(Int)= 0.00098092 Iteration 5 RMS(Cart)= 0.00002520 RMS(Int)= 0.00099173 Iteration 6 RMS(Cart)= 0.00000915 RMS(Int)= 0.00099572 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099717 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099770 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060476 0.000269 0.077854 2 8 0 0.061898 0.028526 1.520462 3 6 0 1.268334 -0.001589 2.100706 4 8 0 2.324149 0.035717 1.531361 5 1 0 -0.986867 0.004723 -0.210761 6 1 0 0.573709 0.875851 -0.317988 7 1 0 0.556430 -0.901218 -0.280066 8 1 0 1.143167 -0.042278 3.190932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442885 0.000000 3 C 2.356025 1.339059 0.000000 4 O 2.690382 2.262289 1.200121 0.000000 5 H 1.086392 2.024255 3.229374 3.741494 0.000000 6 H 1.089376 2.088015 2.665049 2.681410 1.790463 7 H 1.089384 2.085878 2.642766 2.698878 1.790894 8 H 3.296253 1.991137 1.098142 2.038376 4.013822 6 7 8 6 H 0.000000 7 H 1.777557 0.000000 8 H 3.671480 3.623515 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2229943 6.8169284 5.2694065 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1584799381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000397 0.001362 0.000015 Rot= 0.999999 -0.000221 0.000041 -0.001434 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143897626 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000047208 0.001532551 -0.000039508 2 8 -0.000092920 -0.003299389 -0.000029657 3 6 0.000050753 0.004092161 0.000187853 4 8 0.000004897 -0.002109863 -0.000110779 5 1 0.000002940 -0.000014240 -0.000005777 6 1 -0.000016023 -0.000013621 -0.000031741 7 1 0.000005795 -0.000017969 0.000029904 8 1 -0.000002648 -0.000169629 -0.000000295 ------------------------------------------------------------------- Cartesian Forces: Max 0.004092161 RMS 0.001199430 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002351148 RMS 0.000616532 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 6 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00213 0.04192 0.09953 0.10172 0.15324 Eigenvalues --- 0.15982 0.16682 0.19100 0.23609 0.26848 Eigenvalues --- 0.33522 0.34756 0.34789 0.34883 0.36278 Eigenvalues --- 0.39583 0.918301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46391950D-06 EMin= 2.12587068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00302153 RMS(Int)= 0.00000578 Iteration 2 RMS(Cart)= 0.00000684 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72666 0.00002 0.00000 0.00003 0.00003 2.72669 R2 2.05298 -0.00000 0.00000 0.00000 0.00000 2.05298 R3 2.05862 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05864 0.00001 0.00000 0.00000 0.00000 2.05864 R5 2.53045 0.00004 0.00000 0.00009 0.00009 2.53055 R6 2.26790 -0.00001 0.00000 -0.00003 -0.00003 2.26787 R7 2.07519 0.00001 0.00000 0.00001 0.00001 2.07520 A1 1.84054 0.00001 0.00000 0.00001 0.00001 1.84055 A2 1.92526 0.00007 0.00000 0.00040 0.00040 1.92566 A3 1.92223 -0.00007 0.00000 -0.00035 -0.00035 1.92188 A4 1.93303 -0.00001 0.00000 -0.00013 -0.00013 1.93290 A5 1.93372 -0.00000 0.00000 0.00003 0.00003 1.93375 A6 1.90842 0.00000 0.00000 0.00004 0.00004 1.90846 A7 2.01938 0.00003 0.00000 0.00009 0.00009 2.01947 A8 2.19735 0.00002 0.00000 0.00005 0.00005 2.19740 A9 1.90534 -0.00002 0.00000 -0.00001 -0.00001 1.90533 A10 2.18024 0.00002 0.00000 0.00004 0.00003 2.18028 D1 3.11686 -0.00003 0.00000 -0.00602 -0.00602 3.11084 D2 -1.07843 -0.00000 0.00000 -0.00596 -0.00596 -1.08439 D3 1.02976 0.00000 0.00000 -0.00588 -0.00588 1.02388 D4 0.08727 -0.00235 0.00000 0.00000 0.00000 0.08727 D5 -3.07760 -0.00120 0.00000 0.00358 0.00358 -3.07402 D6 3.11478 0.00133 0.00000 0.00412 0.00412 3.11891 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.007050 0.001800 NO RMS Displacement 0.003022 0.001200 NO Predicted change in Energy=-7.304009D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060473 0.001083 0.077817 2 8 0 0.062031 0.031748 1.520394 3 6 0 1.268379 -0.001111 2.100784 4 8 0 2.324351 0.031986 1.531501 5 1 0 -0.986921 0.001977 -0.210651 6 1 0 0.571050 0.877335 -0.319968 7 1 0 0.558956 -0.899721 -0.278312 8 1 0 1.142978 -0.043298 3.190934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442903 0.000000 3 C 2.356148 1.339107 0.000000 4 O 2.690594 2.262347 1.200106 0.000000 5 H 1.086392 2.024278 3.229414 3.741726 0.000000 6 H 1.089375 2.088312 2.667953 2.686376 1.790383 7 H 1.089386 2.085644 2.640241 2.694461 1.790914 8 H 3.296252 1.991176 1.098150 2.038388 4.013638 6 7 8 6 H 0.000000 7 H 1.777585 0.000000 8 H 3.674384 3.620802 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2241797 6.8159698 5.2689641 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1555549672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000159 0.001558 0.000021 Rot= 0.999999 0.000498 0.000014 0.001114 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143898357 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056412 0.001467678 -0.000029995 2 8 -0.000079866 -0.003183147 -0.000014553 3 6 0.000027724 0.003676885 0.000159727 4 8 -0.000002080 -0.001960953 -0.000113698 5 1 0.000000160 -0.000000102 -0.000001137 6 1 0.000000605 -0.000000011 -0.000000033 7 1 0.000000342 -0.000000162 -0.000000380 8 1 -0.000003297 -0.000000188 0.000000068 ------------------------------------------------------------------- Cartesian Forces: Max 0.003676885 RMS 0.001112453 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297764 RMS 0.000600377 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 6 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.31D-07 DEPred=-7.30D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.04192 0.09952 0.10170 0.15325 Eigenvalues --- 0.15982 0.16682 0.19101 0.23619 0.26853 Eigenvalues --- 0.33523 0.34756 0.34789 0.34883 0.36279 Eigenvalues --- 0.39586 0.918311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12278930D-03 Quartic linear search produced a step of -0.00006. Iteration 1 RMS(Cart)= 0.00000701 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72669 -0.00000 -0.00000 -0.00000 -0.00000 2.72669 R2 2.05298 0.00000 -0.00000 0.00000 0.00000 2.05299 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05864 0.00000 -0.00000 0.00000 0.00000 2.05864 R5 2.53055 -0.00000 -0.00000 -0.00000 -0.00000 2.53054 R6 2.26787 -0.00000 0.00000 -0.00000 -0.00000 2.26787 R7 2.07520 0.00000 -0.00000 0.00000 0.00000 2.07520 A1 1.84055 0.00000 -0.00000 0.00000 0.00000 1.84055 A2 1.92566 0.00000 -0.00000 0.00000 0.00000 1.92567 A3 1.92188 0.00000 0.00000 0.00000 0.00000 1.92188 A4 1.93290 -0.00000 0.00000 0.00000 0.00000 1.93290 A5 1.93375 -0.00000 -0.00000 -0.00000 -0.00000 1.93374 A6 1.90846 -0.00000 -0.00000 0.00000 0.00000 1.90846 A7 2.01947 -0.00000 -0.00000 -0.00000 -0.00000 2.01947 A8 2.19740 0.00000 -0.00000 -0.00001 -0.00001 2.19738 A9 1.90533 -0.00001 0.00000 -0.00001 -0.00001 1.90532 A10 2.18028 0.00002 -0.00000 0.00002 0.00002 2.18030 D1 3.11084 -0.00000 0.00000 -0.00000 -0.00000 3.11084 D2 -1.08439 -0.00000 0.00000 -0.00000 -0.00000 -1.08439 D3 1.02388 0.00000 0.00000 0.00000 0.00000 1.02388 D4 0.08727 -0.00230 -0.00000 0.00000 0.00000 0.08727 D5 -3.07402 -0.00131 -0.00000 0.00000 0.00000 -3.07402 D6 3.11891 0.00114 -0.00000 0.00000 0.00000 3.11891 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-5.026119D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4556 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3324 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1155 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7471 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7955 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3469 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.707 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9015 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1674 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9207 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.2382 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -62.1309 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.6641 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 5.0 -DE/DX = -0.0023 ! ! D5 D(1,2,3,8) -176.1283 -DE/DX = -0.0013 ! ! D6 D(2,3,4,8) 178.7003 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399037 RMS(Int)= 0.00219314 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00219310 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219310 Iteration 1 RMS(Cart)= 0.00144906 RMS(Int)= 0.00079635 Iteration 2 RMS(Cart)= 0.00052621 RMS(Int)= 0.00088364 Iteration 3 RMS(Cart)= 0.00019108 RMS(Int)= 0.00095219 Iteration 4 RMS(Cart)= 0.00006938 RMS(Int)= 0.00098079 Iteration 5 RMS(Cart)= 0.00002519 RMS(Int)= 0.00099160 Iteration 6 RMS(Cart)= 0.00000915 RMS(Int)= 0.00099558 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099704 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099756 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060401 0.000471 0.077798 2 8 0 0.062242 0.034822 1.520289 3 6 0 1.268497 -0.001789 2.100647 4 8 0 2.324524 0.042199 1.532199 5 1 0 -0.987011 0.005173 -0.210574 6 1 0 0.574735 0.873477 -0.322279 7 1 0 0.554930 -0.903399 -0.276072 8 1 0 1.142979 -0.050954 3.190493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442902 0.000000 3 C 2.356145 1.339107 0.000000 4 O 2.691334 2.262326 1.200109 0.000000 5 H 1.086393 2.024277 3.229412 3.742311 0.000000 6 H 1.089376 2.088312 2.667951 2.681766 1.790385 7 H 1.089387 2.085644 2.640240 2.701011 1.790914 8 H 3.295981 1.991213 1.098151 2.038300 4.013385 6 7 8 6 H 0.000000 7 H 1.777587 0.000000 8 H 3.676553 3.617946 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2315319 6.8130357 5.2684862 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1519622679 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000488 0.001368 0.000019 Rot= 0.999999 -0.000219 0.000050 -0.001426 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143828424 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000069229 0.001821087 -0.000054722 2 8 -0.000130783 -0.003927455 -0.000039200 3 6 0.000066411 0.004818610 0.000263438 4 8 0.000006820 -0.002496614 -0.000160031 5 1 0.000003361 -0.000014019 -0.000006841 6 1 -0.000016849 -0.000012779 -0.000031951 7 1 0.000004436 -0.000018319 0.000029479 8 1 -0.000002625 -0.000170512 -0.000000172 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818610 RMS 0.001419379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002805743 RMS 0.000734995 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 7 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.04192 0.09952 0.10170 0.15324 Eigenvalues --- 0.15981 0.16682 0.19101 0.23619 0.26853 Eigenvalues --- 0.33523 0.34756 0.34789 0.34883 0.36279 Eigenvalues --- 0.39586 0.918311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47056091D-06 EMin= 2.12279859D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297889 RMS(Int)= 0.00000564 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72669 0.00002 0.00000 0.00004 0.00004 2.72673 R2 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 R3 2.05862 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05864 0.00001 0.00000 0.00000 0.00000 2.05865 R5 2.53054 0.00005 0.00000 0.00011 0.00011 2.53066 R6 2.26788 -0.00001 0.00000 -0.00003 -0.00003 2.26784 R7 2.07521 0.00001 0.00000 0.00002 0.00002 2.07522 A1 1.84055 0.00001 0.00000 0.00001 0.00001 1.84056 A2 1.92567 0.00007 0.00000 0.00040 0.00040 1.92607 A3 1.92188 -0.00007 0.00000 -0.00035 -0.00035 1.92153 A4 1.93290 -0.00001 0.00000 -0.00014 -0.00014 1.93276 A5 1.93374 -0.00000 0.00000 0.00002 0.00002 1.93376 A6 1.90846 0.00000 0.00000 0.00005 0.00005 1.90852 A7 2.01947 0.00004 0.00000 0.00011 0.00011 2.01958 A8 2.19736 0.00002 0.00000 0.00006 0.00006 2.19741 A9 1.90538 -0.00002 0.00000 -0.00001 -0.00001 1.90537 A10 2.18010 0.00003 0.00000 0.00004 0.00004 2.18014 D1 3.11084 -0.00003 0.00000 -0.00593 -0.00593 3.10491 D2 -1.08439 -0.00000 0.00000 -0.00587 -0.00587 -1.09026 D3 1.02388 0.00000 0.00000 -0.00577 -0.00577 1.01811 D4 0.10472 -0.00281 0.00000 0.00000 0.00000 0.10472 D5 -3.06407 -0.00146 0.00000 0.00360 0.00360 -3.06047 D6 3.11027 0.00155 0.00000 0.00414 0.00414 3.11441 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.006910 0.001800 NO RMS Displacement 0.002979 0.001200 NO Predicted change in Energy=-7.334128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060396 0.001273 0.077753 2 8 0 0.062400 0.038009 1.520207 3 6 0 1.268551 -0.001296 2.100741 4 8 0 2.324764 0.038543 1.532369 5 1 0 -0.987074 0.002470 -0.210443 6 1 0 0.572105 0.874927 -0.324266 7 1 0 0.557397 -0.901931 -0.274356 8 1 0 1.142756 -0.051994 3.190495 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442923 0.000000 3 C 2.356295 1.339166 0.000000 4 O 2.691590 2.262396 1.200091 0.000000 5 H 1.086394 2.024305 3.229463 3.742588 0.000000 6 H 1.089375 2.088616 2.670855 2.686717 1.790300 7 H 1.089389 2.085418 2.637797 2.696727 1.790926 8 H 3.295983 1.991263 1.098161 2.038313 4.013169 6 7 8 6 H 0.000000 7 H 1.777620 0.000000 8 H 3.679453 3.615278 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2329603 6.8118778 5.2679511 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1484104851 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000191 0.001539 0.000026 Rot= 0.999999 0.000492 0.000017 0.001096 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143829158 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000080191 0.001756815 -0.000043687 2 8 -0.000114467 -0.003810764 -0.000020349 3 6 0.000038221 0.004400968 0.000228724 4 8 -0.000001358 -0.002346888 -0.000163345 5 1 0.000000242 0.000000080 -0.000001049 6 1 0.000000570 0.000000049 -0.000000098 7 1 0.000000358 -0.000000054 -0.000000278 8 1 -0.000003756 -0.000000207 0.000000084 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400968 RMS 0.001332089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002752093 RMS 0.000719072 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 7 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.34D-07 DEPred=-7.33D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.04191 0.09951 0.10170 0.15324 Eigenvalues --- 0.15981 0.16682 0.19099 0.23630 0.26859 Eigenvalues --- 0.33526 0.34756 0.34789 0.34883 0.36281 Eigenvalues --- 0.39590 0.918321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11982673D-03 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00000853 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72673 -0.00000 -0.00000 -0.00000 -0.00000 2.72673 R2 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 R3 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.05865 0.00000 -0.00000 0.00000 0.00000 2.05865 R5 2.53066 -0.00000 -0.00000 -0.00000 -0.00000 2.53065 R6 2.26784 -0.00000 0.00000 -0.00000 -0.00000 2.26784 R7 2.07522 0.00000 -0.00000 0.00000 0.00000 2.07522 A1 1.84056 0.00000 -0.00000 -0.00000 -0.00000 1.84056 A2 1.92607 0.00000 -0.00000 0.00000 0.00000 1.92607 A3 1.92153 0.00000 0.00000 0.00000 0.00000 1.92153 A4 1.93276 -0.00000 0.00000 -0.00000 -0.00000 1.93276 A5 1.93376 -0.00000 -0.00000 -0.00000 -0.00000 1.93376 A6 1.90852 -0.00000 -0.00000 0.00000 0.00000 1.90852 A7 2.01958 -0.00000 -0.00000 -0.00000 -0.00000 2.01958 A8 2.19741 0.00000 -0.00000 -0.00001 -0.00001 2.19740 A9 1.90537 -0.00001 0.00000 -0.00001 -0.00001 1.90536 A10 2.18014 0.00003 -0.00000 0.00002 0.00002 2.18017 D1 3.10491 -0.00000 0.00000 0.00000 0.00001 3.10492 D2 -1.09026 -0.00000 0.00000 0.00000 0.00001 -1.09025 D3 1.01811 0.00000 0.00000 0.00001 0.00001 1.01812 D4 0.10472 -0.00275 -0.00000 0.00000 0.00000 0.10472 D5 -3.06047 -0.00157 -0.00000 0.00000 0.00000 -3.06047 D6 3.11441 0.00136 -0.00000 0.00000 0.00000 3.11441 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000026 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-5.980541D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3392 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4563 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3557 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0956 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7393 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7962 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3499 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7132 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9024 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1697 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9129 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.8984 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -62.4673 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.3335 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 6.0 -DE/DX = -0.0028 ! ! D5 D(1,2,3,8) -175.352 -DE/DX = -0.0016 ! ! D6 D(2,3,4,8) 178.4426 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399051 RMS(Int)= 0.00219304 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00219301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219301 Iteration 1 RMS(Cart)= 0.00144900 RMS(Int)= 0.00079624 Iteration 2 RMS(Cart)= 0.00052614 RMS(Int)= 0.00088352 Iteration 3 RMS(Cart)= 0.00019103 RMS(Int)= 0.00095205 Iteration 4 RMS(Cart)= 0.00006936 RMS(Int)= 0.00098064 Iteration 5 RMS(Cart)= 0.00002518 RMS(Int)= 0.00099144 Iteration 6 RMS(Cart)= 0.00000914 RMS(Int)= 0.00099542 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099688 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099740 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060311 0.000660 0.077730 2 8 0 0.062651 0.041077 1.520084 3 6 0 1.268692 -0.001973 2.100579 4 8 0 2.324971 0.048754 1.533194 5 1 0 -0.987181 0.005669 -0.210351 6 1 0 0.575759 0.871053 -0.326583 7 1 0 0.553339 -0.905593 -0.272124 8 1 0 1.142755 -0.059646 3.189972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442922 0.000000 3 C 2.356292 1.339165 0.000000 4 O 2.692466 2.262371 1.200094 0.000000 5 H 1.086395 2.024304 3.229461 3.743281 0.000000 6 H 1.089376 2.088616 2.670851 2.682292 1.790302 7 H 1.089390 2.085418 2.637798 2.703448 1.790926 8 H 3.295659 1.991305 1.098163 2.038210 4.012865 6 7 8 6 H 0.000000 7 H 1.777622 0.000000 8 H 3.681554 3.612360 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2416784 6.8084071 5.2673827 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1441600206 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000579 0.001367 0.000022 Rot= 0.999999 -0.000219 0.000059 -0.001426 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143746812 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000095415 0.002107769 -0.000072409 2 8 -0.000174517 -0.004550628 -0.000049887 3 6 0.000083521 0.005539434 0.000351281 4 8 0.000009048 -0.002880118 -0.000218061 5 1 0.000003808 -0.000013984 -0.000007883 6 1 -0.000017627 -0.000012093 -0.000031926 7 1 0.000002951 -0.000018791 0.000028918 8 1 -0.000002599 -0.000171589 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.005539434 RMS 0.001637949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003257523 RMS 0.000852808 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 8 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.04191 0.09951 0.10170 0.15323 Eigenvalues --- 0.15981 0.16682 0.19099 0.23630 0.26859 Eigenvalues --- 0.33526 0.34756 0.34789 0.34883 0.36281 Eigenvalues --- 0.39590 0.918321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47771206D-06 EMin= 2.11983436D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00291959 RMS(Int)= 0.00000546 Iteration 2 RMS(Cart)= 0.00000645 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72673 0.00002 0.00000 0.00005 0.00005 2.72677 R2 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 R3 2.05862 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05865 0.00001 0.00000 0.00001 0.00001 2.05865 R5 2.53066 0.00006 0.00000 0.00013 0.00013 2.53079 R6 2.26785 -0.00001 0.00000 -0.00004 -0.00004 2.26781 R7 2.07523 0.00001 0.00000 0.00002 0.00002 2.07525 A1 1.84056 0.00001 0.00000 0.00001 0.00001 1.84057 A2 1.92607 0.00007 0.00000 0.00041 0.00041 1.92648 A3 1.92153 -0.00007 0.00000 -0.00034 -0.00034 1.92119 A4 1.93276 -0.00001 0.00000 -0.00014 -0.00014 1.93262 A5 1.93376 -0.00001 0.00000 0.00000 0.00000 1.93376 A6 1.90852 0.00001 0.00000 0.00006 0.00006 1.90858 A7 2.01957 0.00005 0.00000 0.00013 0.00013 2.01971 A8 2.19737 0.00003 0.00000 0.00007 0.00006 2.19743 A9 1.90543 -0.00002 0.00000 -0.00001 -0.00001 1.90542 A10 2.17994 0.00004 0.00000 0.00005 0.00004 2.17998 D1 3.10492 -0.00003 0.00000 -0.00580 -0.00580 3.09912 D2 -1.09025 -0.00000 0.00000 -0.00574 -0.00574 -1.09600 D3 1.01812 0.00001 0.00000 -0.00562 -0.00562 1.01250 D4 0.12217 -0.00326 0.00000 0.00000 0.00000 0.12217 D5 -3.05052 -0.00171 0.00000 0.00361 0.00361 -3.04691 D6 3.10577 0.00178 0.00000 0.00416 0.00416 3.10993 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006717 0.001800 NO RMS Displacement 0.002920 0.001200 NO Predicted change in Energy=-7.366812D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060305 0.001445 0.077678 2 8 0 0.062833 0.044214 1.519989 3 6 0 1.268756 -0.001460 2.100691 4 8 0 2.325247 0.045199 1.533394 5 1 0 -0.987253 0.003025 -0.210202 6 1 0 0.573176 0.872459 -0.328570 7 1 0 0.555731 -0.904168 -0.270452 8 1 0 1.142502 -0.060714 3.189973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442947 0.000000 3 C 2.356468 1.339235 0.000000 4 O 2.692765 2.262454 1.200073 0.000000 5 H 1.086396 2.024337 3.229523 3.743603 0.000000 6 H 1.089375 2.088925 2.673738 2.687196 1.790213 7 H 1.089393 2.085199 2.635452 2.699323 1.790929 8 H 3.295663 1.991367 1.098175 2.038225 4.012619 6 7 8 6 H 0.000000 7 H 1.777662 0.000000 8 H 3.684440 3.609745 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2433435 6.8070540 5.2667567 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1399899941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.89D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000222 0.001514 0.000030 Rot= 0.999999 0.000485 0.000020 0.001071 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143747549 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108036 0.002044010 -0.000059671 2 8 -0.000154870 -0.004433371 -0.000027240 3 6 0.000050408 0.005119023 0.000309903 4 8 -0.000000490 -0.002729489 -0.000221521 5 1 0.000000200 0.000000075 -0.000001065 6 1 0.000000588 0.000000105 -0.000000066 7 1 0.000000331 -0.000000095 -0.000000312 8 1 -0.000004203 -0.000000259 -0.000000028 ------------------------------------------------------------------- Cartesian Forces: Max 0.005119023 RMS 0.001550200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203593 RMS 0.000837018 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 8 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.37D-07 DEPred=-7.37D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.04190 0.09950 0.10169 0.15323 Eigenvalues --- 0.15981 0.16682 0.19098 0.23642 0.26865 Eigenvalues --- 0.33528 0.34756 0.34789 0.34883 0.36282 Eigenvalues --- 0.39595 0.918331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11621281D-03 Quartic linear search produced a step of -0.00024. Iteration 1 RMS(Cart)= 0.00000896 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72677 -0.00000 -0.00000 -0.00000 -0.00000 2.72677 R2 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 R3 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.05865 0.00000 -0.00000 0.00000 0.00000 2.05865 R5 2.53079 -0.00000 -0.00000 -0.00000 -0.00000 2.53079 R6 2.26781 -0.00000 0.00000 -0.00000 -0.00000 2.26781 R7 2.07525 0.00000 -0.00000 0.00000 0.00000 2.07525 A1 1.84057 0.00000 -0.00000 -0.00000 -0.00000 1.84057 A2 1.92648 0.00000 -0.00000 0.00000 0.00000 1.92648 A3 1.92119 0.00000 0.00000 0.00000 0.00000 1.92119 A4 1.93262 -0.00000 0.00000 -0.00000 -0.00000 1.93262 A5 1.93376 -0.00000 -0.00000 -0.00000 -0.00000 1.93375 A6 1.90858 -0.00000 -0.00000 0.00000 0.00000 1.90858 A7 2.01971 -0.00000 -0.00000 -0.00000 -0.00000 2.01970 A8 2.19743 0.00000 -0.00000 -0.00001 -0.00001 2.19742 A9 1.90542 -0.00001 0.00000 -0.00001 -0.00001 1.90541 A10 2.17998 0.00005 -0.00000 0.00003 0.00003 2.18001 D1 3.09912 -0.00000 0.00000 0.00000 0.00000 3.09913 D2 -1.09600 -0.00000 0.00000 0.00000 0.00001 -1.09599 D3 1.01250 0.00000 0.00000 0.00001 0.00001 1.01250 D4 0.12217 -0.00320 -0.00000 0.00000 0.00000 0.12217 D5 -3.04691 -0.00183 -0.00000 0.00000 0.00000 -3.04691 D6 3.10993 0.00159 -0.00000 0.00000 0.00000 3.10994 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000027 0.001800 YES RMS Displacement 0.000009 0.001200 YES Predicted change in Energy=-6.897730D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3392 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4571 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3792 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.076 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.731 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7961 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3534 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7206 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9035 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1725 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9038 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.5667 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -62.796 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.0118 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 7.0 -DE/DX = -0.0032 ! ! D5 D(1,2,3,8) -174.5749 -DE/DX = -0.0018 ! ! D6 D(2,3,4,8) 178.1861 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399068 RMS(Int)= 0.00219294 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00219290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219290 Iteration 1 RMS(Cart)= 0.00144893 RMS(Int)= 0.00079612 Iteration 2 RMS(Cart)= 0.00052606 RMS(Int)= 0.00088338 Iteration 3 RMS(Cart)= 0.00019098 RMS(Int)= 0.00095189 Iteration 4 RMS(Cart)= 0.00006933 RMS(Int)= 0.00098046 Iteration 5 RMS(Cart)= 0.00002517 RMS(Int)= 0.00099126 Iteration 6 RMS(Cart)= 0.00000914 RMS(Int)= 0.00099524 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099669 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099722 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060206 0.000833 0.077651 2 8 0 0.063123 0.047279 1.519846 3 6 0 1.268919 -0.002135 2.100504 4 8 0 2.325488 0.055400 1.534347 5 1 0 -0.987377 0.006223 -0.210096 6 1 0 0.576794 0.868571 -0.330893 7 1 0 0.551646 -0.907811 -0.268227 8 1 0 1.142498 -0.068359 3.189368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442945 0.000000 3 C 2.356465 1.339235 0.000000 4 O 2.693778 2.262426 1.200076 0.000000 5 H 1.086397 2.024335 3.229522 3.744406 0.000000 6 H 1.089376 2.088926 2.673735 2.682964 1.790214 7 H 1.089394 2.085200 2.635453 2.706208 1.790930 8 H 3.295288 1.991413 1.098177 2.038106 4.012266 6 7 8 6 H 0.000000 7 H 1.777664 0.000000 8 H 3.686475 3.606764 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2534389 6.8030456 5.2660958 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1350743850 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.89D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000670 0.001367 0.000026 Rot= 0.999999 -0.000219 0.000068 -0.001424 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143652877 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000125583 0.002391904 -0.000092314 2 8 -0.000223818 -0.005168138 -0.000061813 3 6 0.000101816 0.006253581 0.000451286 4 8 0.000011685 -0.003259824 -0.000284781 5 1 0.000004249 -0.000013995 -0.000008913 6 1 -0.000018338 -0.000011404 -0.000031833 7 1 0.000001406 -0.000019287 0.000028293 8 1 -0.000002583 -0.000172839 0.000000075 ------------------------------------------------------------------- Cartesian Forces: Max 0.006253581 RMS 0.001854846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003706029 RMS 0.000969815 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 9 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.04190 0.09950 0.10169 0.15322 Eigenvalues --- 0.15981 0.16682 0.19098 0.23642 0.26866 Eigenvalues --- 0.33528 0.34756 0.34789 0.34883 0.36282 Eigenvalues --- 0.39595 0.918331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48668031D-06 EMin= 2.11621892D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285241 RMS(Int)= 0.00000525 Iteration 2 RMS(Cart)= 0.00000619 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72677 0.00003 0.00000 0.00005 0.00005 2.72682 R2 2.05299 -0.00000 0.00000 0.00000 0.00000 2.05299 R3 2.05862 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05866 0.00001 0.00000 0.00001 0.00001 2.05866 R5 2.53079 0.00007 0.00000 0.00015 0.00015 2.53094 R6 2.26782 -0.00001 0.00000 -0.00004 -0.00004 2.26777 R7 2.07525 0.00001 0.00000 0.00003 0.00003 2.07528 A1 1.84057 0.00001 0.00000 0.00002 0.00002 1.84059 A2 1.92648 0.00007 0.00000 0.00041 0.00041 1.92689 A3 1.92119 -0.00007 0.00000 -0.00034 -0.00034 1.92085 A4 1.93262 -0.00001 0.00000 -0.00015 -0.00015 1.93247 A5 1.93375 -0.00001 0.00000 -0.00002 -0.00002 1.93374 A6 1.90858 0.00001 0.00000 0.00007 0.00007 1.90865 A7 2.01970 0.00005 0.00000 0.00015 0.00015 2.01985 A8 2.19738 0.00003 0.00000 0.00007 0.00007 2.19745 A9 1.90548 -0.00003 0.00000 -0.00001 -0.00001 1.90548 A10 2.17975 0.00005 0.00000 0.00005 0.00005 2.17980 D1 3.09913 -0.00003 0.00000 -0.00565 -0.00565 3.09348 D2 -1.09599 -0.00001 0.00000 -0.00560 -0.00560 -1.10159 D3 1.01250 0.00001 0.00000 -0.00546 -0.00546 1.00704 D4 0.13963 -0.00371 0.00000 0.00000 0.00000 0.13963 D5 -3.03696 -0.00197 0.00000 0.00363 0.00364 -3.03332 D6 3.10130 0.00200 0.00000 0.00418 0.00418 3.10548 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006497 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-7.408609D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060200 0.001599 0.077592 2 8 0 0.063328 0.050359 1.519738 3 6 0 1.268992 -0.001599 2.100632 4 8 0 2.325799 0.051962 1.534577 5 1 0 -0.987458 0.003646 -0.209930 6 1 0 0.574265 0.869926 -0.332877 7 1 0 0.553954 -0.906434 -0.266601 8 1 0 1.142216 -0.069459 3.189368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442973 0.000000 3 C 2.356667 1.339315 0.000000 4 O 2.694119 2.262520 1.200053 0.000000 5 H 1.086398 2.024373 3.229596 3.744771 0.000000 6 H 1.089375 2.089241 2.676596 2.687809 1.790122 7 H 1.089397 2.084988 2.633211 2.702258 1.790924 8 H 3.295293 1.991487 1.098191 2.038123 4.011992 6 7 8 6 H 0.000000 7 H 1.777711 0.000000 8 H 3.689338 3.604206 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2553405 6.8014989 5.2653795 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1302893721 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.90D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000253 0.001485 0.000035 Rot= 0.999999 0.000477 0.000023 0.001043 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143653618 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000139778 0.002328699 -0.000077890 2 8 -0.000200746 -0.005050248 -0.000035400 3 6 0.000063614 0.005829901 0.000403172 4 8 0.000000952 -0.003108112 -0.000288375 5 1 0.000000207 0.000000069 -0.000001060 6 1 0.000000581 0.000000114 -0.000000023 7 1 0.000000282 -0.000000124 -0.000000332 8 1 -0.000004668 -0.000000299 -0.000000091 ------------------------------------------------------------------- Cartesian Forces: Max 0.005829901 RMS 0.001766504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003651750 RMS 0.000954081 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 9 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.42D-07 DEPred=-7.41D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04188 0.09949 0.10168 0.15323 Eigenvalues --- 0.15981 0.16682 0.19098 0.23656 0.26872 Eigenvalues --- 0.33530 0.34756 0.34789 0.34883 0.36284 Eigenvalues --- 0.39601 0.918351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11260851D-03 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.00001099 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72682 -0.00000 -0.00000 -0.00000 -0.00000 2.72682 R2 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05300 R3 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.05866 0.00000 -0.00000 0.00000 0.00000 2.05866 R5 2.53094 -0.00000 -0.00000 -0.00000 -0.00000 2.53094 R6 2.26777 -0.00000 0.00000 -0.00000 -0.00000 2.26777 R7 2.07528 0.00000 -0.00000 0.00000 0.00000 2.07528 A1 1.84059 0.00000 -0.00000 -0.00000 -0.00000 1.84059 A2 1.92689 0.00000 -0.00000 0.00000 0.00000 1.92690 A3 1.92085 0.00000 0.00000 0.00000 0.00000 1.92085 A4 1.93247 -0.00000 0.00000 -0.00000 -0.00000 1.93247 A5 1.93374 -0.00000 0.00000 -0.00000 -0.00000 1.93374 A6 1.90865 0.00000 -0.00000 0.00000 0.00000 1.90865 A7 2.01985 -0.00000 -0.00000 -0.00000 -0.00000 2.01985 A8 2.19745 0.00000 -0.00000 -0.00001 -0.00001 2.19744 A9 1.90548 -0.00002 0.00000 -0.00002 -0.00002 1.90546 A10 2.17980 0.00006 -0.00000 0.00003 0.00003 2.17983 D1 3.09348 -0.00000 0.00000 0.00001 0.00001 3.09349 D2 -1.10159 -0.00000 0.00000 0.00001 0.00001 -1.10158 D3 1.00704 0.00000 0.00000 0.00001 0.00001 1.00706 D4 0.13963 -0.00365 -0.00000 0.00000 0.00000 0.13963 D5 -3.03332 -0.00208 -0.00000 0.00000 0.00000 -3.03332 D6 3.10548 0.00181 -0.00000 0.00000 0.00000 3.10548 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000028 0.001800 YES RMS Displacement 0.000011 0.001200 YES Predicted change in Energy=-7.776011D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3393 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.458 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4029 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0567 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7224 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7951 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3575 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7291 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9047 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1757 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8933 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 177.2434 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -63.1164 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 57.6993 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 8.0 -DE/DX = -0.0037 ! ! D5 D(1,2,3,8) -173.7965 -DE/DX = -0.0021 ! ! D6 D(2,3,4,8) 177.9311 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399088 RMS(Int)= 0.00219281 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00219278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219278 Iteration 1 RMS(Cart)= 0.00144884 RMS(Int)= 0.00079598 Iteration 2 RMS(Cart)= 0.00052597 RMS(Int)= 0.00088322 Iteration 3 RMS(Cart)= 0.00019093 RMS(Int)= 0.00095171 Iteration 4 RMS(Cart)= 0.00006930 RMS(Int)= 0.00098026 Iteration 5 RMS(Cart)= 0.00002516 RMS(Int)= 0.00099106 Iteration 6 RMS(Cart)= 0.00000913 RMS(Int)= 0.00099503 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00099648 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099701 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060087 0.000987 0.077562 2 8 0 0.063657 0.053419 1.519576 3 6 0 1.269178 -0.002273 2.100421 4 8 0 2.326073 0.062156 1.535657 5 1 0 -0.987599 0.006845 -0.209809 6 1 0 0.577851 0.866022 -0.335204 7 1 0 0.549840 -0.910059 -0.264383 8 1 0 1.142211 -0.077097 3.188680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442972 0.000000 3 C 2.356665 1.339315 0.000000 4 O 2.695269 2.262490 1.200056 0.000000 5 H 1.086399 2.024372 3.229595 3.745682 0.000000 6 H 1.089376 2.089241 2.676591 2.683767 1.790124 7 H 1.089398 2.084988 2.633215 2.709309 1.790924 8 H 3.294866 1.991537 1.098193 2.037990 4.011590 6 7 8 6 H 0.000000 7 H 1.777714 0.000000 8 H 3.691305 3.601163 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2668179 6.7969575 5.2646267 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1247170674 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.91D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000761 0.001367 0.000030 Rot= 0.999999 -0.000220 0.000077 -0.001423 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143546719 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159528 0.002673055 -0.000114367 2 8 -0.000278376 -0.005779186 -0.000075024 3 6 0.000120993 0.006960046 0.000563306 4 8 0.000014882 -0.003635172 -0.000360033 5 1 0.000004680 -0.000014009 -0.000009946 6 1 -0.000018985 -0.000010690 -0.000031689 7 1 -0.000000183 -0.000019785 0.000027621 8 1 -0.000002539 -0.000174260 0.000000132 ------------------------------------------------------------------- Cartesian Forces: Max 0.006960046 RMS 0.002069800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004150783 RMS 0.001085869 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 10 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.04188 0.09949 0.10168 0.15321 Eigenvalues --- 0.15981 0.16682 0.19098 0.23656 0.26873 Eigenvalues --- 0.33530 0.34756 0.34789 0.34883 0.36284 Eigenvalues --- 0.39600 0.918351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.49736273D-06 EMin= 2.11261315D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00277442 RMS(Int)= 0.00000502 Iteration 2 RMS(Cart)= 0.00000591 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72682 0.00003 0.00000 0.00006 0.00006 2.72688 R2 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R3 2.05862 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05866 0.00001 0.00000 0.00001 0.00001 2.05867 R5 2.53094 0.00008 0.00000 0.00017 0.00017 2.53111 R6 2.26778 -0.00001 0.00000 -0.00005 -0.00005 2.26773 R7 2.07528 0.00001 0.00000 0.00003 0.00003 2.07531 A1 1.84059 0.00001 0.00000 0.00002 0.00002 1.84061 A2 1.92690 0.00007 0.00000 0.00042 0.00042 1.92731 A3 1.92085 -0.00007 0.00000 -0.00033 -0.00033 1.92052 A4 1.93247 -0.00001 0.00000 -0.00016 -0.00016 1.93232 A5 1.93374 -0.00001 0.00000 -0.00003 -0.00003 1.93370 A6 1.90865 0.00001 0.00000 0.00008 0.00008 1.90873 A7 2.01985 0.00006 0.00000 0.00017 0.00017 2.02002 A8 2.19739 0.00004 0.00000 0.00008 0.00008 2.19748 A9 1.90555 -0.00003 0.00000 -0.00000 -0.00001 1.90554 A10 2.17954 0.00007 0.00000 0.00005 0.00005 2.17959 D1 3.09349 -0.00003 0.00000 -0.00547 -0.00547 3.08802 D2 -1.10158 -0.00001 0.00000 -0.00543 -0.00543 -1.10700 D3 1.00706 0.00001 0.00000 -0.00527 -0.00527 1.00179 D4 0.15708 -0.00415 0.00000 0.00000 0.00000 0.15708 D5 -3.02337 -0.00222 0.00000 0.00366 0.00366 -3.01971 D6 3.09685 0.00222 0.00000 0.00421 0.00421 3.10106 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006241 0.001800 NO RMS Displacement 0.002774 0.001200 NO Predicted change in Energy=-7.459001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060080 0.001732 0.077496 2 8 0 0.063882 0.056434 1.519457 3 6 0 1.269262 -0.001711 2.100566 4 8 0 2.326417 0.058854 1.535918 5 1 0 -0.987688 0.004347 -0.209629 6 1 0 0.575389 0.867319 -0.337178 7 1 0 0.552051 -0.908739 -0.262805 8 1 0 1.141903 -0.078234 3.188677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443003 0.000000 3 C 2.356893 1.339406 0.000000 4 O 2.695652 2.262596 1.200030 0.000000 5 H 1.086401 2.024413 3.229684 3.746091 0.000000 6 H 1.089375 2.089561 2.679415 2.688531 1.790028 7 H 1.089402 2.084784 2.631086 2.705552 1.790908 8 H 3.294872 1.991622 1.098208 2.038008 4.011291 6 7 8 6 H 0.000000 7 H 1.777768 0.000000 8 H 3.694138 3.598665 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2689587 6.7952181 5.2638206 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1193196223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.91D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000284 0.001451 0.000040 Rot= 0.999999 0.000467 0.000025 0.001010 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143547465 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175222 0.002610461 -0.000098305 2 8 -0.000251765 -0.005660551 -0.000044843 3 6 0.000077402 0.006532599 0.000508381 4 8 0.000003242 -0.003482192 -0.000363806 5 1 0.000000258 0.000000073 -0.000001044 6 1 0.000000559 0.000000113 0.000000029 7 1 0.000000214 -0.000000133 -0.000000334 8 1 -0.000005132 -0.000000369 -0.000000076 ------------------------------------------------------------------- Cartesian Forces: Max 0.006532599 RMS 0.001980735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004096057 RMS 0.001070127 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 10 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.47D-07 DEPred=-7.46D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04185 0.09948 0.10167 0.15322 Eigenvalues --- 0.15981 0.16682 0.19099 0.23670 0.26880 Eigenvalues --- 0.33533 0.34756 0.34789 0.34883 0.36286 Eigenvalues --- 0.39606 0.918361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10943652D-03 Quartic linear search produced a step of -0.00045. Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72688 -0.00000 -0.00000 -0.00000 -0.00000 2.72688 R2 2.05300 0.00000 -0.00000 0.00000 0.00000 2.05300 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05867 0.00000 -0.00000 0.00000 0.00000 2.05867 R5 2.53111 -0.00000 -0.00000 -0.00000 -0.00000 2.53111 R6 2.26773 -0.00000 0.00000 -0.00000 0.00000 2.26773 R7 2.07531 0.00000 -0.00000 0.00000 0.00000 2.07531 A1 1.84061 0.00000 -0.00000 -0.00000 -0.00000 1.84061 A2 1.92731 -0.00000 -0.00000 0.00000 0.00000 1.92731 A3 1.92052 0.00000 0.00000 0.00000 0.00000 1.92052 A4 1.93232 -0.00000 0.00000 -0.00000 0.00000 1.93232 A5 1.93370 -0.00000 0.00000 -0.00000 -0.00000 1.93370 A6 1.90873 0.00000 -0.00000 0.00000 0.00000 1.90873 A7 2.02002 -0.00000 -0.00000 -0.00000 -0.00000 2.02002 A8 2.19748 0.00001 -0.00000 -0.00001 -0.00001 2.19746 A9 1.90554 -0.00002 0.00000 -0.00002 -0.00002 1.90552 A10 2.17959 0.00007 -0.00000 0.00003 0.00003 2.17963 D1 3.08802 -0.00000 0.00000 0.00002 0.00002 3.08804 D2 -1.10700 -0.00000 0.00000 0.00002 0.00002 -1.10698 D3 1.00179 0.00000 0.00000 0.00002 0.00002 1.00181 D4 0.15708 -0.00410 -0.00000 0.00000 0.00000 0.15708 D5 -3.01971 -0.00233 -0.00000 0.00000 0.00000 -3.01971 D6 3.10106 0.00203 -0.00000 0.00000 0.00000 3.10106 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000033 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-8.631257D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3394 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.459 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4268 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0378 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7135 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.793 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7387 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.906 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1794 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8815 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 176.9305 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -63.4266 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 57.3981 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 9.0 -DE/DX = -0.0041 ! ! D5 D(1,2,3,8) -173.0169 -DE/DX = -0.0023 ! ! D6 D(2,3,4,8) 177.6777 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399110 RMS(Int)= 0.00219268 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00219264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219264 Iteration 1 RMS(Cart)= 0.00144875 RMS(Int)= 0.00079582 Iteration 2 RMS(Cart)= 0.00052586 RMS(Int)= 0.00088304 Iteration 3 RMS(Cart)= 0.00019086 RMS(Int)= 0.00095150 Iteration 4 RMS(Cart)= 0.00006927 RMS(Int)= 0.00098004 Iteration 5 RMS(Cart)= 0.00002514 RMS(Int)= 0.00099083 Iteration 6 RMS(Cart)= 0.00000912 RMS(Int)= 0.00099480 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00099625 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099678 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059954 0.001119 0.077462 2 8 0 0.064249 0.059485 1.519276 3 6 0 1.269470 -0.002382 2.100329 4 8 0 2.326722 0.069044 1.537126 5 1 0 -0.987845 0.007549 -0.209494 6 1 0 0.578943 0.863399 -0.339509 7 1 0 0.547906 -0.912348 -0.260595 8 1 0 1.141898 -0.085866 3.187905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443002 0.000000 3 C 2.356891 1.339406 0.000000 4 O 2.696937 2.262563 1.200033 0.000000 5 H 1.086401 2.024412 3.229683 3.747108 0.000000 6 H 1.089376 2.089562 2.679406 2.684677 1.790030 7 H 1.089403 2.084784 2.631094 2.712769 1.790908 8 H 3.294393 1.991677 1.098211 2.037861 4.010842 6 7 8 6 H 0.000000 7 H 1.777770 0.000000 8 H 3.696035 3.595560 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2818220 6.7901482 5.2629761 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1130952902 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.92D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000850 0.001365 0.000034 Rot= 0.999999 -0.000221 0.000086 -0.001423 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143428451 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000197056 0.002950851 -0.000138480 2 8 -0.000337749 -0.006382958 -0.000089513 3 6 0.000140784 0.007657783 0.000687167 4 8 0.000018665 -0.004005597 -0.000443612 5 1 0.000005060 -0.000014019 -0.000010996 6 1 -0.000019554 -0.000009924 -0.000031506 7 1 -0.000001792 -0.000020304 0.000026886 8 1 -0.000002469 -0.000175832 0.000000055 ------------------------------------------------------------------- Cartesian Forces: Max 0.007657783 RMS 0.002282536 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004591298 RMS 0.001200831 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 11 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.04185 0.09948 0.10167 0.15319 Eigenvalues --- 0.15981 0.16682 0.19099 0.23670 0.26880 Eigenvalues --- 0.33533 0.34756 0.34789 0.34883 0.36286 Eigenvalues --- 0.39606 0.918361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.50991235D-06 EMin= 2.10943972D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00268493 RMS(Int)= 0.00000476 Iteration 2 RMS(Cart)= 0.00000559 RMS(Int)= 0.00000076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000076 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72688 0.00003 0.00000 0.00006 0.00006 2.72694 R2 2.05300 -0.00000 0.00000 0.00000 0.00000 2.05300 R3 2.05862 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05867 0.00001 0.00000 0.00001 0.00001 2.05868 R5 2.53111 0.00009 0.00000 0.00019 0.00019 2.53130 R6 2.26773 -0.00001 0.00000 -0.00005 -0.00005 2.26768 R7 2.07532 0.00001 0.00000 0.00003 0.00003 2.07535 A1 1.84061 0.00001 0.00000 0.00002 0.00002 1.84063 A2 1.92731 0.00007 0.00000 0.00042 0.00042 1.92773 A3 1.92052 -0.00006 0.00000 -0.00033 -0.00033 1.92020 A4 1.93232 -0.00002 0.00000 -0.00016 -0.00016 1.93216 A5 1.93370 -0.00001 0.00000 -0.00005 -0.00005 1.93365 A6 1.90873 0.00001 0.00000 0.00009 0.00009 1.90883 A7 2.02002 0.00007 0.00000 0.00019 0.00019 2.02021 A8 2.19741 0.00004 0.00000 0.00009 0.00009 2.19750 A9 1.90561 -0.00004 0.00000 -0.00000 -0.00000 1.90561 A10 2.17931 0.00008 0.00000 0.00006 0.00006 2.17936 D1 3.08804 -0.00003 0.00000 -0.00527 -0.00527 3.08277 D2 -1.10698 -0.00001 0.00000 -0.00523 -0.00523 -1.11221 D3 1.00181 0.00001 0.00000 -0.00505 -0.00505 0.99676 D4 0.17453 -0.00459 0.00000 0.00000 0.00000 0.17453 D5 -3.00977 -0.00247 0.00000 0.00369 0.00369 -3.00608 D6 3.09243 0.00244 0.00000 0.00424 0.00424 3.09667 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.005945 0.001800 NO RMS Displacement 0.002685 0.001200 NO Predicted change in Energy=-7.518753D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059946 0.001838 0.077389 2 8 0 0.064493 0.062424 1.519145 3 6 0 1.269564 -0.001789 2.100491 4 8 0 2.327098 0.065897 1.537417 5 1 0 -0.987942 0.005142 -0.209303 6 1 0 0.576562 0.864628 -0.341468 7 1 0 0.550009 -0.911094 -0.259067 8 1 0 1.141568 -0.087046 3.187897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443036 0.000000 3 C 2.357145 1.339508 0.000000 4 O 2.697362 2.262681 1.200005 0.000000 5 H 1.086403 2.024458 3.229787 3.747560 0.000000 6 H 1.089375 2.089886 2.682180 2.689341 1.789932 7 H 1.089408 2.084587 2.629089 2.709228 1.790882 8 H 3.294400 1.991775 1.098228 2.037881 4.010521 6 7 8 6 H 0.000000 7 H 1.777831 0.000000 8 H 3.698829 3.593127 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2842054 6.7882172 5.2620807 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1070887572 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.92D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000314 0.001412 0.000044 Rot= 0.999999 0.000456 0.000028 0.000972 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143429204 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000214165 0.002888944 -0.000120810 2 8 -0.000307368 -0.006263508 -0.000055449 3 6 0.000091748 0.007226107 0.000625324 4 8 0.000006103 -0.003851197 -0.000447456 5 1 0.000000228 0.000000083 -0.000001063 6 1 0.000000550 0.000000157 0.000000053 7 1 0.000000178 -0.000000193 -0.000000373 8 1 -0.000005604 -0.000000393 -0.000000225 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226107 RMS 0.002192636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004536077 RMS 0.001185040 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 11 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.53D-07 DEPred=-7.52D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04181 0.09946 0.10166 0.15321 Eigenvalues --- 0.15981 0.16682 0.19100 0.23685 0.26889 Eigenvalues --- 0.33536 0.34756 0.34789 0.34882 0.36287 Eigenvalues --- 0.39611 0.918381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10665302D-03 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.00001950 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72694 -0.00000 -0.00000 -0.00000 -0.00000 2.72694 R2 2.05300 0.00000 -0.00000 0.00000 0.00000 2.05301 R3 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R4 2.05868 0.00000 -0.00000 0.00000 0.00000 2.05868 R5 2.53130 -0.00000 -0.00000 -0.00000 -0.00000 2.53130 R6 2.26768 -0.00000 0.00000 -0.00000 -0.00000 2.26768 R7 2.07535 0.00000 -0.00000 0.00000 0.00000 2.07535 A1 1.84063 0.00000 -0.00000 0.00000 0.00000 1.84063 A2 1.92773 -0.00000 -0.00000 0.00000 0.00000 1.92773 A3 1.92020 0.00000 0.00000 0.00000 0.00000 1.92020 A4 1.93216 -0.00000 0.00000 0.00000 0.00000 1.93216 A5 1.93365 -0.00000 0.00000 -0.00000 -0.00000 1.93365 A6 1.90883 0.00000 -0.00000 0.00000 0.00000 1.90883 A7 2.02021 -0.00000 -0.00000 0.00000 0.00000 2.02021 A8 2.19750 0.00001 -0.00000 -0.00001 -0.00001 2.19749 A9 1.90561 -0.00003 0.00000 -0.00002 -0.00002 1.90559 A10 2.17936 0.00009 -0.00000 0.00004 0.00004 2.17940 D1 3.08277 -0.00000 0.00000 0.00003 0.00003 3.08280 D2 -1.11221 -0.00000 0.00000 0.00003 0.00003 -1.11218 D3 0.99676 0.00000 0.00000 0.00003 0.00003 0.99679 D4 0.17453 -0.00454 -0.00000 0.00000 0.00000 0.17453 D5 -3.00608 -0.00258 -0.00000 0.00000 0.00000 -3.00608 D6 3.09667 0.00224 -0.00000 0.00000 0.00000 3.09667 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000048 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-9.432364D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3395 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4602 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4509 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0192 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7044 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7899 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3676 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7495 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9076 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1834 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8683 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 176.6297 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -63.7248 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 57.1101 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 10.0 -DE/DX = -0.0045 ! ! D5 D(1,2,3,8) -172.2357 -DE/DX = -0.0026 ! ! D6 D(2,3,4,8) 177.4262 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399134 RMS(Int)= 0.00219252 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00219249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219249 Iteration 1 RMS(Cart)= 0.00144864 RMS(Int)= 0.00079565 Iteration 2 RMS(Cart)= 0.00052575 RMS(Int)= 0.00088285 Iteration 3 RMS(Cart)= 0.00019079 RMS(Int)= 0.00095128 Iteration 4 RMS(Cart)= 0.00006924 RMS(Int)= 0.00097980 Iteration 5 RMS(Cart)= 0.00002512 RMS(Int)= 0.00099058 Iteration 6 RMS(Cart)= 0.00000912 RMS(Int)= 0.00099455 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00099599 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099652 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059807 0.001225 0.077351 2 8 0 0.064898 0.065467 1.518946 3 6 0 1.269796 -0.002458 2.100229 4 8 0 2.327432 0.076082 1.538754 5 1 0 -0.988114 0.008347 -0.209154 6 1 0 0.580083 0.860692 -0.343802 7 1 0 0.545832 -0.914685 -0.256866 8 1 0 1.141563 -0.094669 3.187043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443034 0.000000 3 C 2.357143 1.339508 0.000000 4 O 2.698783 2.262646 1.200008 0.000000 5 H 1.086404 2.024457 3.229787 3.748682 0.000000 6 H 1.089376 2.089887 2.682167 2.685677 1.789933 7 H 1.089410 2.084587 2.629103 2.716610 1.790881 8 H 3.293869 1.991833 1.098230 2.037719 4.010024 6 7 8 6 H 0.000000 7 H 1.777834 0.000000 8 H 3.700654 3.589962 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2984665 6.7826224 5.2611444 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1002202267 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.93D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000939 0.001364 0.000038 Rot= 0.999999 -0.000221 0.000096 -0.001422 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143298202 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000237953 0.003224970 -0.000164582 2 8 -0.000401655 -0.006978694 -0.000105456 3 6 0.000160598 0.008345828 0.000822720 4 8 0.000023524 -0.004370534 -0.000535534 5 1 0.000005473 -0.000014033 -0.000012023 6 1 -0.000020066 -0.000009149 -0.000031257 7 1 -0.000003456 -0.000020799 0.000026141 8 1 -0.000002370 -0.000177590 -0.000000009 ------------------------------------------------------------------- Cartesian Forces: Max 0.008345828 RMS 0.002492804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005027088 RMS 0.001314566 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 12 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.04180 0.09946 0.10166 0.15318 Eigenvalues --- 0.15981 0.16682 0.19100 0.23685 0.26889 Eigenvalues --- 0.33536 0.34756 0.34789 0.34882 0.36287 Eigenvalues --- 0.39611 0.918381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52468260D-06 EMin= 2.10665487D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00258359 RMS(Int)= 0.00000448 Iteration 2 RMS(Cart)= 0.00000523 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72694 0.00004 0.00000 0.00007 0.00007 2.72701 R2 2.05301 -0.00000 0.00000 0.00000 0.00000 2.05301 R3 2.05862 -0.00001 0.00000 -0.00000 -0.00000 2.05862 R4 2.05869 0.00001 0.00000 0.00001 0.00001 2.05870 R5 2.53130 0.00010 0.00000 0.00021 0.00021 2.53152 R6 2.26769 -0.00001 0.00000 -0.00006 -0.00006 2.26763 R7 2.07535 0.00001 0.00000 0.00004 0.00004 2.07539 A1 1.84063 0.00001 0.00000 0.00002 0.00002 1.84065 A2 1.92773 0.00007 0.00000 0.00042 0.00042 1.92816 A3 1.92020 -0.00006 0.00000 -0.00032 -0.00032 1.91988 A4 1.93216 -0.00002 0.00000 -0.00016 -0.00016 1.93199 A5 1.93365 -0.00001 0.00000 -0.00007 -0.00007 1.93358 A6 1.90883 0.00001 0.00000 0.00010 0.00010 1.90893 A7 2.02021 0.00007 0.00000 0.00021 0.00021 2.02042 A8 2.19744 0.00005 0.00000 0.00010 0.00010 2.19753 A9 1.90569 -0.00005 0.00000 0.00000 -0.00000 1.90569 A10 2.17905 0.00010 0.00000 0.00006 0.00006 2.17911 D1 3.08280 -0.00003 0.00000 -0.00504 -0.00504 3.07776 D2 -1.11218 -0.00001 0.00000 -0.00500 -0.00500 -1.11717 D3 0.99679 0.00001 0.00000 -0.00480 -0.00480 0.99199 D4 0.19199 -0.00503 0.00000 0.00000 0.00000 0.19199 D5 -2.99614 -0.00271 0.00000 0.00372 0.00372 -2.99242 D6 3.08804 0.00266 0.00000 0.00428 0.00428 3.09232 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.005608 0.001800 NO RMS Displacement 0.002584 0.001200 NO Predicted change in Energy=-7.589638D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059796 0.001916 0.077271 2 8 0 0.065158 0.068318 1.518804 3 6 0 1.269900 -0.001831 2.100407 4 8 0 2.327838 0.073114 1.539075 5 1 0 -0.988218 0.006045 -0.208955 6 1 0 0.577795 0.861845 -0.345739 7 1 0 0.547812 -0.913508 -0.255391 8 1 0 1.141215 -0.095899 3.187028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443071 0.000000 3 C 2.357423 1.339621 0.000000 4 O 2.699250 2.262775 1.199976 0.000000 5 H 1.086406 2.024508 3.229909 3.749178 0.000000 6 H 1.089375 2.090216 2.684879 2.690217 1.789833 7 H 1.089415 2.084396 2.627233 2.713304 1.790845 8 H 3.293876 1.991943 1.098250 2.037741 4.009686 6 7 8 6 H 0.000000 7 H 1.777903 0.000000 8 H 3.703398 3.587598 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3010942 6.7805018 5.2601607 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0936106612 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000343 0.001368 0.000049 Rot= 0.999999 0.000443 0.000031 0.000928 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143298962 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000256371 0.003163820 -0.000145363 2 8 -0.000367285 -0.006858324 -0.000067424 3 6 0.000105911 0.007909437 0.000753836 4 8 0.000010192 -0.004214540 -0.000539382 5 1 0.000000239 0.000000091 -0.000001068 6 1 0.000000528 0.000000186 0.000000089 7 1 0.000000118 -0.000000234 -0.000000388 8 1 -0.000006074 -0.000000436 -0.000000299 ------------------------------------------------------------------- Cartesian Forces: Max 0.007909437 RMS 0.002401950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004971287 RMS 0.001298683 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 12 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.60D-07 DEPred=-7.59D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.03D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.04175 0.09944 0.10165 0.15320 Eigenvalues --- 0.15981 0.16682 0.19101 0.23700 0.26897 Eigenvalues --- 0.33539 0.34756 0.34789 0.34882 0.36288 Eigenvalues --- 0.39616 0.918401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10463180D-03 Quartic linear search produced a step of -0.00086. Iteration 1 RMS(Cart)= 0.00002628 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72701 -0.00000 -0.00000 -0.00000 -0.00000 2.72701 R2 2.05301 0.00000 -0.00000 0.00000 0.00000 2.05301 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05870 0.00000 -0.00000 0.00000 0.00000 2.05870 R5 2.53152 -0.00000 -0.00000 0.00000 0.00000 2.53152 R6 2.26763 -0.00000 0.00000 -0.00000 -0.00000 2.26763 R7 2.07539 0.00000 -0.00000 0.00000 0.00000 2.07539 A1 1.84065 0.00000 -0.00000 0.00000 0.00000 1.84065 A2 1.92816 -0.00000 -0.00000 0.00000 0.00000 1.92816 A3 1.91988 0.00000 0.00000 0.00000 0.00000 1.91988 A4 1.93199 -0.00000 0.00000 0.00000 0.00000 1.93199 A5 1.93358 -0.00000 0.00000 -0.00000 -0.00000 1.93357 A6 1.90893 0.00000 -0.00000 0.00000 0.00000 1.90893 A7 2.02042 -0.00000 -0.00000 0.00000 0.00000 2.02042 A8 2.19753 0.00001 -0.00000 -0.00001 -0.00001 2.19752 A9 1.90569 -0.00003 0.00000 -0.00003 -0.00003 1.90566 A10 2.17911 0.00011 -0.00000 0.00004 0.00004 2.17915 D1 3.07776 -0.00000 0.00000 0.00004 0.00005 3.07780 D2 -1.11717 -0.00000 0.00000 0.00004 0.00005 -1.11713 D3 0.99199 0.00000 0.00000 0.00005 0.00005 0.99204 D4 0.19199 -0.00497 -0.00000 0.00000 0.00000 0.19199 D5 -2.99242 -0.00283 -0.00000 0.00001 0.00000 -2.99242 D6 3.09232 0.00246 -0.00000 0.00000 0.00000 3.09232 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000068 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-1.020506D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3396 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4615 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4752 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0009 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6951 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7857 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3736 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7614 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9092 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.188 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8538 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 176.3426 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.0093 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.8369 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 11.0 -DE/DX = -0.005 ! ! D5 D(1,2,3,8) -171.4529 -DE/DX = -0.0028 ! ! D6 D(2,3,4,8) 177.1766 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399161 RMS(Int)= 0.00219236 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00219232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219232 Iteration 1 RMS(Cart)= 0.00144852 RMS(Int)= 0.00079547 Iteration 2 RMS(Cart)= 0.00052563 RMS(Int)= 0.00088263 Iteration 3 RMS(Cart)= 0.00019072 RMS(Int)= 0.00095103 Iteration 4 RMS(Cart)= 0.00006920 RMS(Int)= 0.00097953 Iteration 5 RMS(Cart)= 0.00002511 RMS(Int)= 0.00099031 Iteration 6 RMS(Cart)= 0.00000911 RMS(Int)= 0.00099427 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00099571 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099624 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059644 0.001302 0.077231 2 8 0 0.065601 0.071351 1.518587 3 6 0 1.270155 -0.002496 2.100121 4 8 0 2.328200 0.083294 1.540540 5 1 0 -0.988405 0.009255 -0.208794 6 1 0 0.581285 0.857891 -0.348076 7 1 0 0.543604 -0.917082 -0.253198 8 1 0 1.141213 -0.103514 3.186090 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443069 0.000000 3 C 2.357422 1.339622 0.000000 4 O 2.700804 2.262737 1.199979 0.000000 5 H 1.086407 2.024507 3.229910 3.750403 0.000000 6 H 1.089376 2.090216 2.684861 2.686742 1.789835 7 H 1.089417 2.084396 2.627252 2.720852 1.790844 8 H 3.293294 1.992006 1.098252 2.037564 4.009143 6 7 8 6 H 0.000000 7 H 1.777906 0.000000 8 H 3.705151 3.584373 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3167587 6.7743873 5.2591325 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0861025407 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.95D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001028 0.001362 0.000042 Rot= 0.999999 -0.000223 0.000105 -0.001422 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143156113 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281967 0.003495063 -0.000192564 2 8 -0.000469536 -0.007565589 -0.000122858 3 6 0.000180060 0.009023139 0.000969742 4 8 0.000029531 -0.004729413 -0.000635548 5 1 0.000005875 -0.000014044 -0.000013047 6 1 -0.000020511 -0.000008342 -0.000030953 7 1 -0.000005155 -0.000021298 0.000025363 8 1 -0.000002232 -0.000179516 -0.000000136 ------------------------------------------------------------------- Cartesian Forces: Max 0.009023139 RMS 0.002700331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005457656 RMS 0.001426937 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 13 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.04174 0.09944 0.10165 0.15317 Eigenvalues --- 0.15981 0.16682 0.19101 0.23700 0.26898 Eigenvalues --- 0.33539 0.34756 0.34789 0.34882 0.36288 Eigenvalues --- 0.39616 0.918401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54191629D-06 EMin= 2.10463241D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246963 RMS(Int)= 0.00000418 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72701 0.00004 0.00000 0.00007 0.00007 2.72708 R2 2.05301 -0.00000 0.00000 0.00000 0.00000 2.05302 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05870 0.00001 0.00000 0.00001 0.00001 2.05871 R5 2.53152 0.00011 0.00000 0.00023 0.00023 2.53175 R6 2.26763 -0.00002 0.00000 -0.00006 -0.00006 2.26757 R7 2.07540 0.00002 0.00000 0.00004 0.00004 2.07544 A1 1.84065 0.00001 0.00000 0.00003 0.00003 1.84068 A2 1.92816 0.00007 0.00000 0.00043 0.00043 1.92858 A3 1.91988 -0.00006 0.00000 -0.00032 -0.00032 1.91956 A4 1.93199 -0.00002 0.00000 -0.00017 -0.00017 1.93183 A5 1.93357 -0.00001 0.00000 -0.00009 -0.00009 1.93348 A6 1.90893 0.00001 0.00000 0.00011 0.00011 1.90905 A7 2.02042 0.00008 0.00000 0.00023 0.00023 2.02064 A8 2.19746 0.00005 0.00000 0.00011 0.00010 2.19756 A9 1.90578 -0.00005 0.00000 0.00000 0.00000 1.90578 A10 2.17877 0.00011 0.00000 0.00007 0.00007 2.17884 D1 3.07780 -0.00003 0.00000 -0.00478 -0.00478 3.07303 D2 -1.11713 -0.00001 0.00000 -0.00473 -0.00473 -1.12186 D3 0.99204 0.00001 0.00000 -0.00452 -0.00452 0.98752 D4 0.20944 -0.00546 0.00000 0.00000 0.00000 0.20944 D5 -2.98248 -0.00296 0.00000 0.00375 0.00375 -2.97872 D6 3.08368 0.00287 0.00000 0.00432 0.00432 3.08800 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.005223 0.001800 NO RMS Displacement 0.002470 0.001200 NO Predicted change in Energy=-7.672866D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059632 0.001960 0.077145 2 8 0 0.065874 0.074104 1.518436 3 6 0 1.270269 -0.001830 2.100315 4 8 0 2.328632 0.080530 1.540893 5 1 0 -0.988516 0.007071 -0.208590 6 1 0 0.579107 0.858957 -0.349985 7 1 0 0.545446 -0.915992 -0.251779 8 1 0 1.140852 -0.104800 3.186066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443109 0.000000 3 C 2.357727 1.339746 0.000000 4 O 2.701313 2.262879 1.199945 0.000000 5 H 1.086409 2.024562 3.230052 3.750941 0.000000 6 H 1.089375 2.090550 2.687495 2.691134 1.789733 7 H 1.089423 2.084212 2.625530 2.717808 1.790796 8 H 3.293300 1.992128 1.098274 2.037587 4.008792 6 7 8 6 H 0.000000 7 H 1.777983 0.000000 8 H 3.707834 3.582083 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3196355 6.7720780 5.2580610 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0788932968 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.95D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000372 0.001317 0.000054 Rot= 1.000000 0.000428 0.000034 0.000879 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143156881 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000301579 0.003434743 -0.000171839 2 8 -0.000430933 -0.007444191 -0.000080791 3 6 0.000119481 0.008581525 0.000893705 4 8 0.000015617 -0.004571639 -0.000639360 5 1 0.000000253 0.000000102 -0.000001074 6 1 0.000000502 0.000000222 0.000000131 7 1 0.000000050 -0.000000281 -0.000000397 8 1 -0.000006548 -0.000000480 -0.000000373 ------------------------------------------------------------------- Cartesian Forces: Max 0.008581525 RMS 0.002608405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005401180 RMS 0.001410923 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 13 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.68D-07 DEPred=-7.67D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.94D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.04167 0.09942 0.10164 0.15319 Eigenvalues --- 0.15981 0.16682 0.19103 0.23716 0.26907 Eigenvalues --- 0.33541 0.34756 0.34789 0.34882 0.36289 Eigenvalues --- 0.39621 0.918431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10360509D-03 Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00003502 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72708 -0.00000 -0.00000 -0.00000 -0.00000 2.72708 R2 2.05302 0.00000 -0.00000 0.00000 0.00000 2.05302 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05871 0.00000 -0.00000 0.00000 0.00000 2.05871 R5 2.53175 -0.00000 -0.00000 0.00000 0.00000 2.53175 R6 2.26757 -0.00000 0.00000 -0.00000 -0.00000 2.26757 R7 2.07544 0.00000 -0.00000 0.00000 0.00000 2.07544 A1 1.84068 0.00000 -0.00000 0.00000 0.00000 1.84068 A2 1.92858 -0.00000 -0.00000 0.00000 0.00000 1.92859 A3 1.91956 0.00000 0.00000 -0.00000 0.00000 1.91956 A4 1.93183 -0.00000 0.00000 0.00000 0.00000 1.93183 A5 1.93348 -0.00000 0.00000 -0.00001 -0.00001 1.93348 A6 1.90905 0.00000 -0.00000 0.00000 0.00000 1.90905 A7 2.02064 -0.00000 -0.00000 0.00000 0.00000 2.02065 A8 2.19756 0.00001 -0.00000 -0.00001 -0.00001 2.19755 A9 1.90578 -0.00004 -0.00000 -0.00003 -0.00003 1.90575 A10 2.17884 0.00012 -0.00000 0.00005 0.00005 2.17888 D1 3.07303 -0.00000 0.00001 0.00006 0.00006 3.07309 D2 -1.12186 -0.00000 0.00001 0.00006 0.00007 -1.12179 D3 0.98752 0.00000 0.00000 0.00006 0.00007 0.98759 D4 0.20944 -0.00540 -0.00000 0.00000 0.00000 0.20944 D5 -2.97872 -0.00308 -0.00000 0.00001 0.00000 -2.97872 D6 3.08800 0.00267 -0.00000 0.00000 -0.00000 3.08800 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000094 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.093425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3397 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4629 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4997 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9828 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6856 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7804 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3803 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7744 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9111 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1929 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8381 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 176.0716 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.2778 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.5808 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 12.0 -DE/DX = -0.0054 ! ! D5 D(1,2,3,8) -170.6683 -DE/DX = -0.0031 ! ! D6 D(2,3,4,8) 176.9293 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399190 RMS(Int)= 0.00219218 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00219214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219214 Iteration 1 RMS(Cart)= 0.00144840 RMS(Int)= 0.00079526 Iteration 2 RMS(Cart)= 0.00052549 RMS(Int)= 0.00088240 Iteration 3 RMS(Cart)= 0.00019064 RMS(Int)= 0.00095076 Iteration 4 RMS(Cart)= 0.00006916 RMS(Int)= 0.00097925 Iteration 5 RMS(Cart)= 0.00002509 RMS(Int)= 0.00099001 Iteration 6 RMS(Cart)= 0.00000910 RMS(Int)= 0.00099397 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00099541 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099594 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059467 0.001345 0.077100 2 8 0 0.066353 0.077124 1.518200 3 6 0 1.270548 -0.002493 2.100004 4 8 0 2.329020 0.090708 1.542487 5 1 0 -0.988715 0.010288 -0.208418 6 1 0 0.582568 0.854984 -0.352323 7 1 0 0.541204 -0.919550 -0.249594 8 1 0 1.140853 -0.112406 3.185043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443107 0.000000 3 C 2.357726 1.339747 0.000000 4 O 2.703001 2.262838 1.199948 0.000000 5 H 1.086410 2.024560 3.230054 3.752266 0.000000 6 H 1.089375 2.090550 2.687469 2.687847 1.789735 7 H 1.089425 2.084212 2.625557 2.725521 1.790795 8 H 3.292665 1.992195 1.098276 2.037397 4.008203 6 7 8 6 H 0.000000 7 H 1.777986 0.000000 8 H 3.709513 3.578798 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3367112 6.7654495 5.2569411 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0707532056 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.96D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001116 0.001360 0.000046 Rot= 0.999999 -0.000224 0.000114 -0.001423 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143002339 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328821 0.003760793 -0.000222298 2 8 -0.000540858 -0.008142861 -0.000141808 3 6 0.000198665 0.009688689 0.001128024 4 8 0.000036933 -0.005081661 -0.000743481 5 1 0.000006268 -0.000014051 -0.000014068 6 1 -0.000020891 -0.000007502 -0.000030592 7 1 -0.000006888 -0.000021800 0.000024557 8 1 -0.000002051 -0.000181608 -0.000000335 ------------------------------------------------------------------- Cartesian Forces: Max 0.009688689 RMS 0.002904852 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005882498 RMS 0.001537809 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 14 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.04167 0.09942 0.10164 0.15315 Eigenvalues --- 0.15981 0.16682 0.19103 0.23716 0.26907 Eigenvalues --- 0.33541 0.34756 0.34789 0.34882 0.36289 Eigenvalues --- 0.39621 0.918431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.56195977D-06 EMin= 2.10360460D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00234266 RMS(Int)= 0.00000387 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72708 0.00004 0.00000 0.00008 0.00008 2.72716 R2 2.05302 -0.00000 0.00000 0.00000 0.00000 2.05302 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05871 0.00001 0.00000 0.00001 0.00001 2.05873 R5 2.53175 0.00011 0.00000 0.00026 0.00026 2.53201 R6 2.26757 -0.00002 0.00000 -0.00007 -0.00007 2.26750 R7 2.07544 0.00002 0.00000 0.00004 0.00004 2.07549 A1 1.84068 0.00001 0.00000 0.00003 0.00003 1.84070 A2 1.92859 0.00007 0.00000 0.00043 0.00043 1.92901 A3 1.91956 -0.00006 0.00000 -0.00031 -0.00031 1.91925 A4 1.93183 -0.00002 0.00000 -0.00017 -0.00017 1.93166 A5 1.93348 -0.00002 0.00000 -0.00011 -0.00011 1.93337 A6 1.90905 0.00001 0.00000 0.00013 0.00013 1.90918 A7 2.02064 0.00008 0.00000 0.00025 0.00025 2.02089 A8 2.19749 0.00006 0.00000 0.00011 0.00011 2.19760 A9 1.90587 -0.00006 0.00000 0.00001 0.00000 1.90587 A10 2.17847 0.00013 0.00000 0.00007 0.00007 2.17854 D1 3.07309 -0.00003 0.00000 -0.00448 -0.00448 3.06861 D2 -1.12179 -0.00001 0.00000 -0.00443 -0.00443 -1.12623 D3 0.98759 0.00001 0.00000 -0.00420 -0.00420 0.98339 D4 0.22689 -0.00588 0.00000 0.00000 0.00000 0.22689 D5 -2.96879 -0.00320 0.00000 0.00379 0.00379 -2.96500 D6 3.07937 0.00308 0.00000 0.00436 0.00436 3.08373 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.004990 0.001800 NO RMS Displacement 0.002343 0.001200 NO Predicted change in Energy=-7.770168D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059452 0.001967 0.077008 2 8 0 0.066635 0.079764 1.518041 3 6 0 1.270674 -0.001783 2.100215 4 8 0 2.329476 0.088174 1.542871 5 1 0 -0.988832 0.008240 -0.208214 6 1 0 0.580516 0.855953 -0.354195 7 1 0 0.542891 -0.918559 -0.248234 8 1 0 1.140485 -0.113756 3.185007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443149 0.000000 3 C 2.358057 1.339882 0.000000 4 O 2.703552 2.262992 1.199911 0.000000 5 H 1.086412 2.024619 3.230218 3.752846 0.000000 6 H 1.089374 2.090887 2.690010 2.692063 1.789632 7 H 1.089433 2.084033 2.623996 2.722766 1.790736 8 H 3.292671 1.992331 1.098300 2.037421 4.007846 6 7 8 6 H 0.000000 7 H 1.778071 0.000000 8 H 3.712122 3.576586 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3398414 6.7629530 5.2557826 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0629487966 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.97D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000400 0.001260 0.000060 Rot= 1.000000 0.000411 0.000037 0.000822 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143003117 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000349489 0.003701370 -0.000200116 2 8 -0.000497743 -0.008020312 -0.000095633 3 6 0.000131929 0.009241328 0.001044708 4 8 0.000022637 -0.004921907 -0.000747201 5 1 0.000000270 0.000000116 -0.000001084 6 1 0.000000470 0.000000263 0.000000177 7 1 -0.000000026 -0.000000334 -0.000000401 8 1 -0.000007025 -0.000000524 -0.000000450 ------------------------------------------------------------------- Cartesian Forces: Max 0.009241328 RMS 0.002811729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005825237 RMS 0.001521622 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 14 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.78D-07 DEPred=-7.77D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.55D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00210 0.04157 0.09939 0.10163 0.15317 Eigenvalues --- 0.15981 0.16681 0.19105 0.23731 0.26916 Eigenvalues --- 0.33544 0.34756 0.34789 0.34882 0.36289 Eigenvalues --- 0.39624 0.918461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10376688D-03 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.00004585 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72716 -0.00000 -0.00000 -0.00000 -0.00000 2.72715 R2 2.05302 0.00000 -0.00000 0.00000 0.00000 2.05302 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05873 0.00000 -0.00000 0.00000 0.00000 2.05873 R5 2.53201 -0.00000 -0.00000 0.00000 0.00000 2.53201 R6 2.26750 -0.00000 0.00000 -0.00000 -0.00000 2.26750 R7 2.07549 0.00000 -0.00000 0.00000 0.00000 2.07549 A1 1.84070 0.00000 -0.00000 0.00000 0.00000 1.84070 A2 1.92901 -0.00000 -0.00000 0.00000 0.00000 1.92902 A3 1.91925 0.00000 0.00000 -0.00000 -0.00000 1.91925 A4 1.93166 -0.00000 0.00000 0.00000 0.00000 1.93166 A5 1.93337 -0.00000 0.00000 -0.00001 -0.00001 1.93336 A6 1.90918 0.00000 -0.00000 0.00000 0.00000 1.90918 A7 2.02089 -0.00000 -0.00000 0.00000 0.00000 2.02089 A8 2.19760 0.00002 -0.00000 -0.00001 -0.00002 2.19758 A9 1.90587 -0.00004 -0.00000 -0.00003 -0.00003 1.90584 A10 2.17854 0.00014 -0.00000 0.00005 0.00005 2.17859 D1 3.06861 -0.00000 0.00001 0.00008 0.00009 3.06870 D2 -1.12623 -0.00000 0.00001 0.00008 0.00009 -1.12614 D3 0.98339 0.00000 0.00001 0.00009 0.00009 0.98348 D4 0.22689 -0.00583 -0.00000 0.00000 0.00000 0.22689 D5 -2.96500 -0.00332 -0.00000 0.00001 0.00000 -2.96499 D6 3.08373 0.00288 -0.00001 0.00000 -0.00000 3.08372 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.161151D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4646 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5243 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.965 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.676 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7738 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3877 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7885 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9131 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1983 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.821 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 175.8187 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.5281 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.344 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 13.0 -DE/DX = -0.0058 ! ! D5 D(1,2,3,8) -169.8818 -DE/DX = -0.0033 ! ! D6 D(2,3,4,8) 176.6845 -DE/DX = 0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399222 RMS(Int)= 0.00219198 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00219195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219195 Iteration 1 RMS(Cart)= 0.00144826 RMS(Int)= 0.00079505 Iteration 2 RMS(Cart)= 0.00052535 RMS(Int)= 0.00088215 Iteration 3 RMS(Cart)= 0.00019055 RMS(Int)= 0.00095048 Iteration 4 RMS(Cart)= 0.00006911 RMS(Int)= 0.00097894 Iteration 5 RMS(Cart)= 0.00002507 RMS(Int)= 0.00098969 Iteration 6 RMS(Cart)= 0.00000909 RMS(Int)= 0.00099365 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00099509 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099561 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059274 0.001350 0.076961 2 8 0 0.067151 0.082770 1.517787 3 6 0 1.270975 -0.002441 2.099879 4 8 0 2.329887 0.098350 1.544595 5 1 0 -0.989044 0.011464 -0.208031 6 1 0 0.583948 0.851960 -0.356533 7 1 0 0.538614 -0.922100 -0.246058 8 1 0 1.140492 -0.121353 3.183900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443147 0.000000 3 C 2.358057 1.339883 0.000000 4 O 2.705373 2.262949 1.199914 0.000000 5 H 1.086413 2.024618 3.230221 3.754271 0.000000 6 H 1.089375 2.090887 2.689976 2.688963 1.789634 7 H 1.089434 2.084033 2.624032 2.730644 1.790734 8 H 3.291984 1.992401 1.098302 2.037217 4.007213 6 7 8 6 H 0.000000 7 H 1.778075 0.000000 8 H 3.713724 3.573243 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3583377 6.7558161 5.2545710 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0541839149 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.98D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001202 0.001357 0.000050 Rot= 0.999999 -0.000226 0.000123 -0.001424 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142837051 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000378203 0.004021825 -0.000253643 2 8 -0.000615018 -0.008709728 -0.000162409 3 6 0.000215837 0.010341444 0.001297344 4 8 0.000046004 -0.005426696 -0.000859147 5 1 0.000006651 -0.000014049 -0.000015086 6 1 -0.000021205 -0.000006624 -0.000030173 7 1 -0.000008651 -0.000022306 0.000023726 8 1 -0.000001823 -0.000183866 -0.000000612 ------------------------------------------------------------------- Cartesian Forces: Max 0.010341444 RMS 0.003106094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006301101 RMS 0.001647043 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 15 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00210 0.04157 0.09939 0.10163 0.15314 Eigenvalues --- 0.15981 0.16681 0.19105 0.23731 0.26917 Eigenvalues --- 0.33544 0.34756 0.34789 0.34882 0.36288 Eigenvalues --- 0.39624 0.918461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.58522523D-06 EMin= 2.10376547D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00220256 RMS(Int)= 0.00000355 Iteration 2 RMS(Cart)= 0.00000402 RMS(Int)= 0.00000082 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000082 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72715 0.00005 0.00000 0.00008 0.00008 2.72723 R2 2.05302 -0.00000 0.00000 0.00000 0.00000 2.05303 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05873 0.00001 0.00000 0.00002 0.00002 2.05875 R5 2.53201 0.00012 0.00000 0.00028 0.00028 2.53229 R6 2.26751 -0.00002 0.00000 -0.00008 -0.00008 2.26743 R7 2.07549 0.00002 0.00000 0.00005 0.00005 2.07554 A1 1.84070 0.00002 0.00000 0.00003 0.00003 1.84074 A2 1.92902 0.00007 0.00000 0.00043 0.00043 1.92945 A3 1.91925 -0.00006 0.00000 -0.00031 -0.00031 1.91894 A4 1.93166 -0.00002 0.00000 -0.00017 -0.00017 1.93149 A5 1.93336 -0.00002 0.00000 -0.00013 -0.00013 1.93323 A6 1.90918 0.00001 0.00000 0.00014 0.00014 1.90932 A7 2.02089 0.00009 0.00000 0.00027 0.00027 2.02116 A8 2.19752 0.00007 0.00000 0.00012 0.00012 2.19764 A9 1.90597 -0.00007 0.00000 0.00001 0.00001 1.90597 A10 2.17814 0.00015 0.00000 0.00008 0.00007 2.17822 D1 3.06870 -0.00003 0.00000 -0.00414 -0.00414 3.06456 D2 -1.12614 -0.00001 0.00000 -0.00409 -0.00409 -1.13023 D3 0.98348 0.00001 0.00000 -0.00384 -0.00384 0.97964 D4 0.24435 -0.00630 0.00000 0.00000 0.00000 0.24435 D5 -2.95506 -0.00343 0.00000 0.00383 0.00383 -2.95123 D6 3.07509 0.00329 0.00000 0.00440 0.00440 3.07950 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.004750 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-7.883604D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059257 0.001931 0.076863 2 8 0 0.067439 0.085284 1.517621 3 6 0 1.271113 -0.001684 2.100105 4 8 0 2.330363 0.096077 1.545011 5 1 0 -0.989165 0.009571 -0.207832 6 1 0 0.582041 0.852819 -0.358360 7 1 0 0.540127 -0.921222 -0.244758 8 1 0 1.140123 -0.122776 3.183849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443190 0.000000 3 C 2.358414 1.340030 0.000000 4 O 2.705964 2.263115 1.199874 0.000000 5 H 1.086415 2.024681 3.230411 3.754891 0.000000 6 H 1.089373 2.091227 2.692405 2.692974 1.789529 7 H 1.089443 2.083859 2.622647 2.728208 1.790662 8 H 3.291988 1.992550 1.098327 2.037243 4.006855 6 7 8 6 H 0.000000 7 H 1.778169 0.000000 8 H 3.716246 3.571115 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3617264 6.7531335 5.2533261 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0457888685 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.98D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000428 0.001195 0.000065 Rot= 1.000000 0.000392 0.000040 0.000759 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142837840 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399767 0.003963368 -0.000230050 2 8 -0.000567068 -0.008585894 -0.000112054 3 6 0.000142639 0.009887786 0.001206618 4 8 0.000031559 -0.005264750 -0.000862715 5 1 0.000000289 0.000000136 -0.000001099 6 1 0.000000432 0.000000313 0.000000229 7 1 -0.000000111 -0.000000393 -0.000000400 8 1 -0.000007508 -0.000000566 -0.000000529 ------------------------------------------------------------------- Cartesian Forces: Max 0.009887786 RMS 0.003011646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006242931 RMS 0.001630642 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 15 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.89D-07 DEPred=-7.88D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 9.12D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04146 0.09936 0.10163 0.15316 Eigenvalues --- 0.15981 0.16681 0.19108 0.23745 0.26926 Eigenvalues --- 0.33547 0.34756 0.34789 0.34882 0.36287 Eigenvalues --- 0.39626 0.918481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10525040D-03 Quartic linear search produced a step of -0.00156. Iteration 1 RMS(Cart)= 0.00005886 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72723 -0.00000 -0.00000 -0.00000 -0.00000 2.72723 R2 2.05303 0.00000 -0.00000 0.00000 0.00000 2.05303 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05862 R4 2.05875 0.00000 -0.00000 0.00000 0.00000 2.05875 R5 2.53229 -0.00000 -0.00000 0.00000 0.00000 2.53229 R6 2.26743 -0.00000 0.00000 -0.00000 -0.00000 2.26743 R7 2.07554 0.00000 -0.00000 0.00000 0.00000 2.07554 A1 1.84074 0.00000 -0.00000 0.00000 0.00000 1.84074 A2 1.92945 -0.00000 -0.00000 0.00000 0.00000 1.92945 A3 1.91894 0.00000 0.00000 -0.00000 -0.00000 1.91894 A4 1.93149 -0.00000 0.00000 0.00000 0.00000 1.93149 A5 1.93323 -0.00000 0.00000 -0.00001 -0.00001 1.93322 A6 1.90932 0.00000 -0.00000 0.00000 0.00000 1.90932 A7 2.02116 -0.00000 -0.00000 0.00000 0.00000 2.02116 A8 2.19764 0.00002 -0.00000 -0.00001 -0.00002 2.19762 A9 1.90597 -0.00005 -0.00000 -0.00004 -0.00004 1.90594 A10 2.17822 0.00016 -0.00000 0.00005 0.00005 2.17827 D1 3.06456 -0.00000 0.00001 0.00010 0.00011 3.06467 D2 -1.13023 -0.00000 0.00001 0.00011 0.00011 -1.13012 D3 0.97964 0.00000 0.00001 0.00011 0.00012 0.97976 D4 0.24435 -0.00624 -0.00000 0.00000 0.00000 0.24435 D5 -2.95123 -0.00355 -0.00001 0.00001 0.00000 -2.95123 D6 3.07950 0.00309 -0.00001 0.00001 -0.00000 3.07950 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.221955D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4432 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4664 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5491 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9474 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6664 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.766 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3959 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8038 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9153 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2042 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8027 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 175.5865 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.7575 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.1293 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 14.0 -DE/DX = -0.0062 ! ! D5 D(1,2,3,8) -169.0931 -DE/DX = -0.0036 ! ! D6 D(2,3,4,8) 176.4422 -DE/DX = 0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399256 RMS(Int)= 0.00219178 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00219174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219174 Iteration 1 RMS(Cart)= 0.00144812 RMS(Int)= 0.00079481 Iteration 2 RMS(Cart)= 0.00052519 RMS(Int)= 0.00088189 Iteration 3 RMS(Cart)= 0.00019045 RMS(Int)= 0.00095017 Iteration 4 RMS(Cart)= 0.00006906 RMS(Int)= 0.00097861 Iteration 5 RMS(Cart)= 0.00002504 RMS(Int)= 0.00098935 Iteration 6 RMS(Cart)= 0.00000908 RMS(Int)= 0.00099330 Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00099474 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099526 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059066 0.001311 0.076812 2 8 0 0.067989 0.088274 1.517350 3 6 0 1.271438 -0.002337 2.099745 4 8 0 2.330795 0.106254 1.546865 5 1 0 -0.989388 0.012805 -0.207639 6 1 0 0.585445 0.848804 -0.360698 7 1 0 0.535814 -0.924747 -0.242591 8 1 0 1.140138 -0.130363 3.182657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443188 0.000000 3 C 2.358414 1.340031 0.000000 4 O 2.707918 2.263069 1.199877 0.000000 5 H 1.086416 2.024680 3.230415 3.756411 0.000000 6 H 1.089374 2.091227 2.692360 2.690059 1.789531 7 H 1.089445 2.083858 2.622694 2.736252 1.790660 8 H 3.291250 1.992624 1.098330 2.037024 4.006180 6 7 8 6 H 0.000000 7 H 1.778173 0.000000 8 H 3.717770 3.567713 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3816532 6.7454944 5.2520229 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0364072015 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.00D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001288 0.001354 0.000054 Rot= 0.999999 -0.000228 0.000132 -0.001426 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142660434 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000429766 0.004277827 -0.000286446 2 8 -0.000691342 -0.009265412 -0.000184777 3 6 0.000230933 0.010980355 0.001477465 4 8 0.000057053 -0.005763925 -0.000982346 5 1 0.000007025 -0.000014034 -0.000016102 6 1 -0.000021452 -0.000005706 -0.000029695 7 1 -0.000010442 -0.000022818 0.000022876 8 1 -0.000001542 -0.000186287 -0.000000974 ------------------------------------------------------------------- Cartesian Forces: Max 0.010980355 RMS 0.003303784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006712938 RMS 0.001754500 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 16 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.04146 0.09936 0.10163 0.15313 Eigenvalues --- 0.15980 0.16681 0.19108 0.23746 0.26927 Eigenvalues --- 0.33547 0.34756 0.34789 0.34882 0.36287 Eigenvalues --- 0.39626 0.918481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.61219724D-06 EMin= 2.10524827D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00204992 RMS(Int)= 0.00000323 Iteration 2 RMS(Cart)= 0.00000359 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72723 0.00005 0.00000 0.00009 0.00009 2.72732 R2 2.05303 -0.00000 0.00000 0.00000 0.00000 2.05303 R3 2.05862 -0.00000 0.00000 -0.00000 -0.00000 2.05861 R4 2.05875 0.00001 0.00000 0.00002 0.00002 2.05877 R5 2.53229 0.00013 0.00000 0.00030 0.00030 2.53259 R6 2.26744 -0.00002 0.00000 -0.00008 -0.00008 2.26736 R7 2.07554 0.00002 0.00000 0.00005 0.00005 2.07559 A1 1.84074 0.00002 0.00000 0.00004 0.00004 1.84077 A2 1.92945 0.00007 0.00000 0.00043 0.00043 1.92988 A3 1.91894 -0.00006 0.00000 -0.00030 -0.00030 1.91864 A4 1.93149 -0.00002 0.00000 -0.00017 -0.00017 1.93132 A5 1.93322 -0.00002 0.00000 -0.00015 -0.00015 1.93307 A6 1.90932 0.00001 0.00000 0.00015 0.00015 1.90948 A7 2.02116 0.00010 0.00000 0.00029 0.00029 2.02145 A8 2.19755 0.00007 0.00000 0.00013 0.00013 2.19768 A9 1.90608 -0.00007 0.00000 0.00001 0.00001 1.90608 A10 2.17780 0.00018 0.00000 0.00008 0.00008 2.17788 D1 3.06467 -0.00003 0.00000 -0.00375 -0.00375 3.06092 D2 -1.13012 -0.00001 0.00000 -0.00370 -0.00370 -1.13382 D3 0.97976 0.00002 0.00000 -0.00343 -0.00343 0.97633 D4 0.26180 -0.00671 0.00000 0.00000 0.00000 0.26180 D5 -2.94130 -0.00366 0.00000 0.00387 0.00387 -2.93742 D6 3.07087 0.00350 0.00000 0.00445 0.00445 3.07532 Item Value Threshold Converged? Maximum Force 0.000180 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004479 0.001800 NO RMS Displacement 0.002050 0.001200 NO Predicted change in Energy=-8.015596D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059046 0.001846 0.076710 2 8 0 0.068280 0.090644 1.517179 3 6 0 1.271587 -0.001526 2.099986 4 8 0 2.331286 0.104274 1.547314 5 1 0 -0.989512 0.011086 -0.207450 6 1 0 0.583705 0.849540 -0.362469 7 1 0 0.537130 -0.923996 -0.241357 8 1 0 1.139776 -0.131868 3.182587 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443234 0.000000 3 C 2.358796 1.340189 0.000000 4 O 2.708550 2.263248 1.199834 0.000000 5 H 1.086419 2.024747 3.230633 3.757071 0.000000 6 H 1.089372 2.091570 2.694658 2.693832 1.789427 7 H 1.089456 2.083690 2.621500 2.734169 1.790576 8 H 3.291251 1.992787 1.098357 2.037052 4.005828 6 7 8 6 H 0.000000 7 H 1.778276 0.000000 8 H 3.720189 3.565676 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3853067 6.7426269 5.2506921 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0274258748 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.00D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000454 0.001121 0.000071 Rot= 1.000000 0.000370 0.000043 0.000687 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142661236 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000452040 0.004220404 -0.000261486 2 8 -0.000638183 -0.009140142 -0.000130172 3 6 0.000150924 0.010519822 0.001379193 4 8 0.000042720 -0.005599555 -0.000985700 5 1 0.000000311 0.000000163 -0.000001121 6 1 0.000000389 0.000000372 0.000000288 7 1 -0.000000206 -0.000000458 -0.000000392 8 1 -0.000007995 -0.000000605 -0.000000610 ------------------------------------------------------------------- Cartesian Forces: Max 0.010519822 RMS 0.003207875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006653716 RMS 0.001737841 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 16 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.02D-07 DEPred=-8.02D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.66D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04133 0.09933 0.10162 0.15315 Eigenvalues --- 0.15981 0.16680 0.19111 0.23759 0.26937 Eigenvalues --- 0.33549 0.34756 0.34789 0.34882 0.36285 Eigenvalues --- 0.39626 0.918511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10809551D-03 Quartic linear search produced a step of -0.00179. Iteration 1 RMS(Cart)= 0.00007407 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72732 -0.00000 -0.00000 -0.00000 -0.00000 2.72731 R2 2.05303 0.00000 -0.00000 0.00000 0.00000 2.05303 R3 2.05861 -0.00000 0.00000 -0.00000 -0.00000 2.05861 R4 2.05877 0.00000 -0.00000 0.00000 0.00000 2.05877 R5 2.53259 0.00000 -0.00000 0.00000 0.00000 2.53259 R6 2.26736 -0.00000 0.00000 -0.00000 -0.00000 2.26736 R7 2.07559 0.00000 -0.00000 0.00000 0.00000 2.07560 A1 1.84077 0.00000 -0.00000 0.00000 0.00000 1.84077 A2 1.92988 -0.00000 -0.00000 0.00000 0.00000 1.92988 A3 1.91864 0.00000 0.00000 -0.00000 -0.00000 1.91864 A4 1.93132 -0.00000 0.00000 0.00000 0.00000 1.93133 A5 1.93307 -0.00000 0.00000 -0.00001 -0.00001 1.93306 A6 1.90948 0.00000 -0.00000 0.00000 0.00000 1.90948 A7 2.02145 -0.00000 -0.00000 0.00000 0.00000 2.02145 A8 2.19768 0.00002 -0.00000 -0.00002 -0.00002 2.19766 A9 1.90608 -0.00006 -0.00000 -0.00004 -0.00004 1.90604 A10 2.17788 0.00019 -0.00000 0.00006 0.00006 2.17793 D1 3.06092 0.00000 0.00001 0.00014 0.00014 3.06106 D2 -1.13382 -0.00000 0.00001 0.00014 0.00015 -1.13368 D3 0.97633 0.00000 0.00001 0.00015 0.00015 0.97648 D4 0.26180 -0.00665 -0.00000 0.00000 0.00000 0.26180 D5 -2.93742 -0.00379 -0.00001 0.00001 0.00000 -2.93742 D6 3.07532 0.00329 -0.00001 0.00000 -0.00000 3.07532 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000205 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.273284D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4432 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3402 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4684 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5741 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9299 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6567 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7568 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4049 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8203 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9176 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2106 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.7831 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 175.3778 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.9632 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.9395 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 15.0 -DE/DX = -0.0067 ! ! D5 D(1,2,3,8) -168.302 -DE/DX = -0.0038 ! ! D6 D(2,3,4,8) 176.2028 -DE/DX = 0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399293 RMS(Int)= 0.00219155 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00219152 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219152 Iteration 1 RMS(Cart)= 0.00144796 RMS(Int)= 0.00079457 Iteration 2 RMS(Cart)= 0.00052503 RMS(Int)= 0.00088161 Iteration 3 RMS(Cart)= 0.00019035 RMS(Int)= 0.00094985 Iteration 4 RMS(Cart)= 0.00006901 RMS(Int)= 0.00097826 Iteration 5 RMS(Cart)= 0.00002502 RMS(Int)= 0.00098899 Iteration 6 RMS(Cart)= 0.00000907 RMS(Int)= 0.00099293 Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00099437 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099489 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058842 0.001223 0.076655 2 8 0 0.068864 0.093615 1.516891 3 6 0 1.271937 -0.002173 2.099601 4 8 0 2.331736 0.114453 1.549298 5 1 0 -0.989744 0.014330 -0.207249 6 1 0 0.587083 0.845502 -0.364805 7 1 0 0.532779 -0.927506 -0.239199 8 1 0 1.139800 -0.139445 3.181308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443231 0.000000 3 C 2.358797 1.340191 0.000000 4 O 2.710635 2.263200 1.199837 0.000000 5 H 1.086419 2.024745 3.230639 3.758684 0.000000 6 H 1.089372 2.091570 2.694602 2.691103 1.789429 7 H 1.089457 2.083688 2.621560 2.742379 1.790574 8 H 3.290461 1.992864 1.098360 2.036819 4.005113 6 7 8 6 H 0.000000 7 H 1.778281 0.000000 8 H 3.721631 3.562216 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4066749 6.7344923 5.2492974 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0174359584 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001373 0.001350 0.000058 Rot= 0.999999 -0.000230 0.000141 -0.001428 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142472688 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000483125 0.004528473 -0.000320536 2 8 -0.000769079 -0.009809136 -0.000209046 3 6 0.000243234 0.011604354 0.001668143 4 8 0.000070422 -0.006092743 -0.001112870 5 1 0.000007388 -0.000014002 -0.000017117 6 1 -0.000021631 -0.000004744 -0.000029158 7 1 -0.000012260 -0.000023334 0.000022009 8 1 -0.000001200 -0.000188868 -0.000001427 ------------------------------------------------------------------- Cartesian Forces: Max 0.011604354 RMS 0.003497643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007117469 RMS 0.001860036 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 17 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.04132 0.09933 0.10162 0.15311 Eigenvalues --- 0.15980 0.16680 0.19111 0.23760 0.26937 Eigenvalues --- 0.33549 0.34756 0.34789 0.34882 0.36285 Eigenvalues --- 0.39626 0.918511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64344629D-06 EMin= 2.10809294D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00188674 RMS(Int)= 0.00000294 Iteration 2 RMS(Cart)= 0.00000316 RMS(Int)= 0.00000086 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000086 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72731 0.00005 0.00000 0.00009 0.00009 2.72740 R2 2.05303 -0.00000 0.00000 0.00000 0.00000 2.05304 R3 2.05861 -0.00000 0.00000 -0.00000 -0.00000 2.05861 R4 2.05878 0.00001 0.00000 0.00002 0.00002 2.05880 R5 2.53259 0.00014 0.00000 0.00032 0.00032 2.53292 R6 2.26736 -0.00002 0.00000 -0.00009 -0.00009 2.26728 R7 2.07560 0.00002 0.00000 0.00005 0.00005 2.07565 A1 1.84077 0.00002 0.00000 0.00004 0.00004 1.84081 A2 1.92988 0.00006 0.00000 0.00044 0.00044 1.93032 A3 1.91864 -0.00005 0.00000 -0.00030 -0.00030 1.91833 A4 1.93133 -0.00002 0.00000 -0.00017 -0.00017 1.93116 A5 1.93306 -0.00002 0.00000 -0.00018 -0.00018 1.93289 A6 1.90948 0.00001 0.00000 0.00017 0.00017 1.90965 A7 2.02145 0.00010 0.00000 0.00030 0.00030 2.02175 A8 2.19759 0.00008 0.00000 0.00014 0.00013 2.19772 A9 1.90619 -0.00008 0.00000 0.00002 0.00001 1.90620 A10 2.17743 0.00020 0.00000 0.00009 0.00008 2.17751 D1 3.06106 -0.00003 0.00000 -0.00332 -0.00332 3.05774 D2 -1.13368 -0.00001 0.00000 -0.00327 -0.00327 -1.13694 D3 0.97648 0.00002 0.00000 -0.00297 -0.00297 0.97351 D4 0.27925 -0.00712 0.00000 0.00000 0.00000 0.27925 D5 -2.92750 -0.00389 0.00000 0.00392 0.00392 -2.92358 D6 3.06669 0.00370 0.00000 0.00450 0.00450 3.07119 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.004172 0.001800 NO RMS Displacement 0.001887 0.001200 NO Predicted change in Energy=-8.168994D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058818 0.001707 0.076548 2 8 0 0.069152 0.095823 1.516717 3 6 0 1.272098 -0.001303 2.099858 4 8 0 2.332237 0.112805 1.549781 5 1 0 -0.989870 0.012810 -0.207076 6 1 0 0.585532 0.846098 -0.366511 7 1 0 0.533875 -0.926897 -0.238032 8 1 0 1.139454 -0.141042 3.181217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443278 0.000000 3 C 2.359204 1.340361 0.000000 4 O 2.711309 2.263391 1.199792 0.000000 5 H 1.086422 2.024816 3.230889 3.759381 0.000000 6 H 1.089370 2.091915 2.696746 2.694601 1.789324 7 H 1.089470 2.083523 2.620578 2.740687 1.790476 8 H 3.290459 1.993041 1.098389 2.036848 4.004775 6 7 8 6 H 0.000000 7 H 1.778394 0.000000 8 H 3.723929 3.560275 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4106006 6.7314405 5.2478812 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0078724804 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000480 0.001039 0.000077 Rot= 1.000000 0.000345 0.000046 0.000606 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142473505 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000505891 0.004472149 -0.000294250 2 8 -0.000710285 -0.009682256 -0.000150131 3 6 0.000156018 0.011136330 0.001562184 4 8 0.000056499 -0.005925697 -0.001115943 5 1 0.000000337 0.000000199 -0.000001150 6 1 0.000000340 0.000000443 0.000000358 7 1 -0.000000312 -0.000000529 -0.000000375 8 1 -0.000008488 -0.000000638 -0.000000693 ------------------------------------------------------------------- Cartesian Forces: Max 0.011136330 RMS 0.003400128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007057031 RMS 0.001843070 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 17 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.17D-07 DEPred=-8.17D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 8.17D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04118 0.09929 0.10161 0.15314 Eigenvalues --- 0.15980 0.16678 0.19115 0.23772 0.26947 Eigenvalues --- 0.33552 0.34756 0.34789 0.34881 0.36282 Eigenvalues --- 0.39624 0.918551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11220382D-03 Quartic linear search produced a step of -0.00198. Iteration 1 RMS(Cart)= 0.00009127 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72740 -0.00000 -0.00000 -0.00000 -0.00000 2.72740 R2 2.05304 0.00000 -0.00000 0.00000 0.00000 2.05304 R3 2.05861 -0.00000 0.00000 -0.00000 -0.00000 2.05861 R4 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R5 2.53292 0.00000 -0.00000 0.00000 0.00000 2.53292 R6 2.26728 -0.00000 0.00000 -0.00000 -0.00000 2.26728 R7 2.07565 0.00000 -0.00000 0.00000 0.00000 2.07566 A1 1.84081 0.00000 -0.00000 0.00000 0.00000 1.84081 A2 1.93032 -0.00000 -0.00000 0.00000 0.00000 1.93032 A3 1.91833 0.00000 0.00000 -0.00000 -0.00000 1.91833 A4 1.93116 -0.00000 0.00000 0.00000 0.00000 1.93116 A5 1.93289 -0.00000 0.00000 -0.00001 -0.00001 1.93288 A6 1.90965 0.00000 -0.00000 0.00001 0.00001 1.90965 A7 2.02175 -0.00000 -0.00000 0.00000 0.00000 2.02176 A8 2.19772 0.00003 -0.00000 -0.00002 -0.00002 2.19771 A9 1.90620 -0.00006 -0.00000 -0.00004 -0.00004 1.90616 A10 2.17751 0.00021 -0.00000 0.00006 0.00006 2.17757 D1 3.05774 0.00000 0.00001 0.00017 0.00018 3.05792 D2 -1.13694 -0.00000 0.00001 0.00017 0.00018 -1.13676 D3 0.97351 0.00000 0.00001 0.00018 0.00019 0.97370 D4 0.27925 -0.00706 -0.00000 0.00000 0.00000 0.27925 D5 -2.92358 -0.00401 -0.00001 0.00001 -0.00000 -2.92358 D6 3.07119 0.00349 -0.00001 0.00000 -0.00000 3.07119 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-1.311245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3404 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4707 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5991 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9125 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6471 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7462 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4147 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8379 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9202 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2175 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.7623 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 175.1959 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.142 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.7779 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 16.0 -DE/DX = -0.0071 ! ! D5 D(1,2,3,8) -167.5086 -DE/DX = -0.004 ! ! D6 D(2,3,4,8) 175.9664 -DE/DX = 0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399331 RMS(Int)= 0.00219132 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00219128 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219128 Iteration 1 RMS(Cart)= 0.00144779 RMS(Int)= 0.00079431 Iteration 2 RMS(Cart)= 0.00052485 RMS(Int)= 0.00088131 Iteration 3 RMS(Cart)= 0.00019025 RMS(Int)= 0.00094950 Iteration 4 RMS(Cart)= 0.00006896 RMS(Int)= 0.00097789 Iteration 5 RMS(Cart)= 0.00002499 RMS(Int)= 0.00098861 Iteration 6 RMS(Cart)= 0.00000906 RMS(Int)= 0.00099255 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00099398 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099450 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058603 0.001081 0.076489 2 8 0 0.069768 0.098775 1.516411 3 6 0 1.272472 -0.001944 2.099448 4 8 0 2.332701 0.122987 1.551896 5 1 0 -0.990110 0.016067 -0.206869 6 1 0 0.588886 0.842035 -0.368845 7 1 0 0.529485 -0.930392 -0.235883 8 1 0 1.139492 -0.148609 3.179851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443276 0.000000 3 C 2.359205 1.340363 0.000000 4 O 2.713524 2.263341 1.199794 0.000000 5 H 1.086423 2.024815 3.230897 3.761085 0.000000 6 H 1.089370 2.091915 2.696676 2.692056 1.789327 7 H 1.089471 2.083521 2.620652 2.749063 1.790473 8 H 3.289617 1.993122 1.098391 2.036602 4.004021 6 7 8 6 H 0.000000 7 H 1.778399 0.000000 8 H 3.725289 3.556758 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4334218 6.7228172 5.2463950 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9972833266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.03D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001457 0.001346 0.000063 Rot= 0.999999 -0.000233 0.000151 -0.001430 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142274029 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000537853 0.004773438 -0.000355722 2 8 -0.000847399 -0.010340117 -0.000235368 3 6 0.000251944 0.012212346 0.001869129 4 8 0.000086493 -0.006412525 -0.001250501 5 1 0.000007741 -0.000013947 -0.000018132 6 1 -0.000021742 -0.000003734 -0.000028559 7 1 -0.000014102 -0.000023856 0.000021131 8 1 -0.000000789 -0.000191606 -0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.012212346 RMS 0.003687383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007514135 RMS 0.001963504 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 18 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.04117 0.09929 0.10161 0.15310 Eigenvalues --- 0.15980 0.16678 0.19115 0.23773 0.26948 Eigenvalues --- 0.33552 0.34756 0.34789 0.34881 0.36282 Eigenvalues --- 0.39624 0.918551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.67964480D-06 EMin= 2.11220109D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00171783 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72740 0.00006 0.00000 0.00009 0.00009 2.72749 R2 2.05304 -0.00000 0.00000 0.00000 0.00000 2.05305 R3 2.05861 -0.00000 0.00000 -0.00001 -0.00001 2.05861 R4 2.05880 0.00001 0.00000 0.00003 0.00003 2.05883 R5 2.53292 0.00015 0.00000 0.00034 0.00034 2.53326 R6 2.26728 -0.00002 0.00000 -0.00009 -0.00009 2.26719 R7 2.07566 0.00002 0.00000 0.00006 0.00006 2.07572 A1 1.84081 0.00002 0.00000 0.00004 0.00004 1.84085 A2 1.93032 0.00006 0.00000 0.00044 0.00044 1.93076 A3 1.91833 -0.00005 0.00000 -0.00030 -0.00030 1.91803 A4 1.93116 -0.00002 0.00000 -0.00017 -0.00017 1.93099 A5 1.93288 -0.00002 0.00000 -0.00020 -0.00020 1.93268 A6 1.90965 0.00001 0.00000 0.00018 0.00018 1.90984 A7 2.02176 0.00011 0.00000 0.00032 0.00032 2.02208 A8 2.19763 0.00008 0.00000 0.00014 0.00014 2.19777 A9 1.90632 -0.00009 0.00000 0.00002 0.00002 1.90633 A10 2.17704 0.00022 0.00000 0.00009 0.00009 2.17713 D1 3.05792 -0.00002 0.00000 -0.00283 -0.00283 3.05510 D2 -1.13676 -0.00001 0.00000 -0.00277 -0.00277 -1.13953 D3 0.97370 0.00002 0.00000 -0.00245 -0.00245 0.97124 D4 0.29671 -0.00751 0.00000 0.00000 0.00000 0.29671 D5 -2.91365 -0.00411 0.00000 0.00397 0.00397 -2.90968 D6 3.06256 0.00390 0.00000 0.00456 0.00456 3.06712 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.003826 0.001800 NO RMS Displacement 0.001718 0.001200 NO Predicted change in Energy=-8.347156D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058574 0.001506 0.076378 2 8 0 0.070048 0.100800 1.516236 3 6 0 1.272646 -0.001008 2.099720 4 8 0 2.333207 0.121712 1.552416 5 1 0 -0.990234 0.014771 -0.206720 6 1 0 0.587552 0.842474 -0.370472 7 1 0 0.530332 -0.929943 -0.234789 8 1 0 1.139172 -0.150311 3.179732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443323 0.000000 3 C 2.359637 1.340545 0.000000 4 O 2.714238 2.263545 1.199746 0.000000 5 H 1.086425 2.024889 3.231183 3.761815 0.000000 6 H 1.089367 2.092262 2.698642 2.695238 1.789222 7 H 1.089485 2.083358 2.619901 2.747806 1.790362 8 H 3.289611 1.993314 1.098422 2.036632 4.003708 6 7 8 6 H 0.000000 7 H 1.778524 0.000000 8 H 3.727446 3.554921 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4376287 6.7195817 5.2448937 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9871414421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000505 0.000945 0.000083 Rot= 1.000000 0.000317 0.000049 0.000515 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142274864 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000560859 0.004718278 -0.000328146 2 8 -0.000782477 -0.010211431 -0.000172096 3 6 0.000157071 0.011736171 0.001755338 4 8 0.000073314 -0.006242526 -0.001253221 5 1 0.000000366 0.000000247 -0.000001189 6 1 0.000000285 0.000000528 0.000000442 7 1 -0.000000431 -0.000000607 -0.000000349 8 1 -0.000008987 -0.000000659 -0.000000779 ------------------------------------------------------------------- Cartesian Forces: Max 0.011736171 RMS 0.003588107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007452292 RMS 0.001946176 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 18 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.35D-07 DEPred=-8.35D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.67D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.04102 0.09925 0.10161 0.15312 Eigenvalues --- 0.15980 0.16677 0.19119 0.23784 0.26958 Eigenvalues --- 0.33553 0.34756 0.34789 0.34881 0.36277 Eigenvalues --- 0.39619 0.918581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.11728410D-03 Quartic linear search produced a step of -0.00212. Iteration 1 RMS(Cart)= 0.00010991 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72749 -0.00000 -0.00000 -0.00000 -0.00000 2.72748 R2 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R3 2.05861 -0.00000 0.00000 -0.00000 -0.00000 2.05860 R4 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R5 2.53326 0.00000 -0.00000 0.00000 0.00000 2.53327 R6 2.26719 -0.00000 0.00000 -0.00000 -0.00000 2.26719 R7 2.07572 0.00000 -0.00000 0.00000 0.00000 2.07572 A1 1.84085 0.00000 -0.00000 0.00000 0.00000 1.84086 A2 1.93076 -0.00000 -0.00000 0.00000 0.00000 1.93076 A3 1.91803 0.00000 0.00000 -0.00000 -0.00000 1.91803 A4 1.93099 -0.00000 0.00000 0.00000 0.00000 1.93099 A5 1.93268 -0.00000 0.00000 -0.00001 -0.00001 1.93267 A6 1.90984 0.00000 -0.00000 0.00001 0.00001 1.90984 A7 2.02208 0.00000 -0.00000 0.00001 0.00000 2.02208 A8 2.19777 0.00003 -0.00000 -0.00001 -0.00002 2.19775 A9 1.90633 -0.00007 -0.00000 -0.00005 -0.00005 1.90629 A10 2.17713 0.00023 -0.00000 0.00006 0.00006 2.17719 D1 3.05510 0.00000 0.00001 0.00021 0.00021 3.05531 D2 -1.13953 -0.00000 0.00001 0.00021 0.00022 -1.13931 D3 0.97124 0.00000 0.00001 0.00022 0.00023 0.97147 D4 0.29671 -0.00745 -0.00000 0.00000 0.00000 0.29671 D5 -2.90968 -0.00424 -0.00001 0.00001 -0.00000 -2.90968 D6 3.06712 0.00368 -0.00001 0.00000 -0.00001 3.06712 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000305 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-1.330005D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3405 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1997 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4731 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6243 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.895 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6376 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7341 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4256 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8566 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9229 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2248 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.7403 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 175.0441 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.2902 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.6481 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 17.0 -DE/DX = -0.0075 ! ! D5 D(1,2,3,8) -166.7125 -DE/DX = -0.0042 ! ! D6 D(2,3,4,8) 175.7332 -DE/DX = 0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399372 RMS(Int)= 0.00219107 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00219103 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219103 Iteration 1 RMS(Cart)= 0.00144762 RMS(Int)= 0.00079403 Iteration 2 RMS(Cart)= 0.00052467 RMS(Int)= 0.00088100 Iteration 3 RMS(Cart)= 0.00019014 RMS(Int)= 0.00094914 Iteration 4 RMS(Cart)= 0.00006890 RMS(Int)= 0.00097750 Iteration 5 RMS(Cart)= 0.00002497 RMS(Int)= 0.00098821 Iteration 6 RMS(Cart)= 0.00000905 RMS(Int)= 0.00099214 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00099357 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099409 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058346 0.000876 0.076316 2 8 0 0.070696 0.103730 1.515915 3 6 0 1.273044 -0.001643 2.099285 4 8 0 2.333681 0.131899 1.554663 5 1 0 -0.990480 0.018041 -0.206507 6 1 0 0.590882 0.838385 -0.372802 7 1 0 0.525902 -0.933423 -0.232648 8 1 0 1.139225 -0.157865 3.178278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443321 0.000000 3 C 2.359640 1.340547 0.000000 4 O 2.716583 2.263492 1.199749 0.000000 5 H 1.086426 2.024889 3.231193 3.763606 0.000000 6 H 1.089367 2.092262 2.698557 2.692878 1.789225 7 H 1.089487 2.083356 2.619990 2.756348 1.790358 8 H 3.288717 1.993398 1.098425 2.036373 4.002918 6 7 8 6 H 0.000000 7 H 1.778530 0.000000 8 H 3.728721 3.551347 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4619157 6.7104769 5.2433161 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9759625925 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001539 0.001342 0.000067 Rot= 0.999999 -0.000236 0.000160 -0.001433 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142064689 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000593483 0.005012400 -0.000391798 2 8 -0.000925386 -0.010857570 -0.000263918 3 6 0.000256183 0.012803204 0.002080162 4 8 0.000105683 -0.006722626 -0.001395011 5 1 0.000008084 -0.000013862 -0.000019147 6 1 -0.000021781 -0.000002672 -0.000027898 7 1 -0.000015967 -0.000024380 0.000020245 8 1 -0.000000299 -0.000194493 -0.000002636 ------------------------------------------------------------------- Cartesian Forces: Max 0.012803204 RMS 0.003872711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007902357 RMS 0.002064752 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 19 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.04102 0.09925 0.10161 0.15308 Eigenvalues --- 0.15980 0.16677 0.19119 0.23784 0.26958 Eigenvalues --- 0.33553 0.34756 0.34789 0.34881 0.36277 Eigenvalues --- 0.39619 0.918581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.72158866D-06 EMin= 2.11728154D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00155337 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72748 0.00006 0.00000 0.00009 0.00009 2.72757 R2 2.05305 -0.00000 0.00000 0.00000 0.00000 2.05305 R3 2.05861 -0.00000 0.00000 -0.00001 -0.00001 2.05860 R4 2.05883 0.00001 0.00000 0.00003 0.00003 2.05886 R5 2.53327 0.00016 0.00000 0.00037 0.00037 2.53363 R6 2.26720 -0.00002 0.00000 -0.00010 -0.00010 2.26710 R7 2.07572 0.00002 0.00000 0.00006 0.00006 2.07578 A1 1.84085 0.00002 0.00000 0.00005 0.00005 1.84090 A2 1.93076 0.00006 0.00000 0.00044 0.00044 1.93120 A3 1.91803 -0.00005 0.00000 -0.00030 -0.00030 1.91772 A4 1.93099 -0.00002 0.00000 -0.00017 -0.00017 1.93083 A5 1.93267 -0.00002 0.00000 -0.00023 -0.00023 1.93244 A6 1.90984 0.00001 0.00000 0.00020 0.00020 1.91004 A7 2.02208 0.00012 0.00000 0.00034 0.00034 2.02243 A8 2.19767 0.00009 0.00000 0.00015 0.00015 2.19782 A9 1.90645 -0.00009 0.00000 0.00002 0.00002 1.90647 A10 2.17663 0.00025 0.00000 0.00009 0.00009 2.17672 D1 3.05531 -0.00002 0.00000 -0.00227 -0.00227 3.05304 D2 -1.13931 -0.00001 0.00000 -0.00220 -0.00220 -1.14151 D3 0.97147 0.00002 0.00000 -0.00187 -0.00187 0.96960 D4 0.31416 -0.00790 0.00000 0.00000 0.00000 0.31416 D5 -2.89976 -0.00433 0.00000 0.00402 0.00402 -2.89574 D6 3.05849 0.00409 0.00000 0.00462 0.00462 3.06311 Item Value Threshold Converged? Maximum Force 0.000188 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003440 0.001800 NO RMS Displacement 0.001553 0.001200 NO Predicted change in Energy=-8.554058D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058313 0.001236 0.076202 2 8 0 0.070962 0.105548 1.515741 3 6 0 1.273233 -0.000633 2.099572 4 8 0 2.334183 0.131045 1.555220 5 1 0 -0.990601 0.017000 -0.206390 6 1 0 0.589793 0.838646 -0.374338 7 1 0 0.526469 -0.933155 -0.231632 8 1 0 1.138945 -0.159686 3.178126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443369 0.000000 3 C 2.360097 1.340742 0.000000 4 O 2.717339 2.263709 1.199698 0.000000 5 H 1.086428 2.024967 3.231519 3.764368 0.000000 6 H 1.089364 2.092610 2.700316 2.695698 1.789121 7 H 1.089503 2.083194 2.619497 2.755575 1.790232 8 H 3.288707 1.993605 1.098458 2.036404 4.002640 6 7 8 6 H 0.000000 7 H 1.778666 0.000000 8 H 3.730715 3.549624 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4664143 6.7070574 5.2417299 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9652454525 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000528 0.000840 0.000090 Rot= 1.000000 0.000285 0.000052 0.000412 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142065545 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000616431 0.004958464 -0.000362959 2 8 -0.000853768 -0.010726849 -0.000196259 3 6 0.000153145 0.012318166 0.001958392 4 8 0.000093627 -0.006549364 -0.001397298 5 1 0.000000398 0.000000309 -0.000001241 6 1 0.000000223 0.000000630 0.000000543 7 1 -0.000000563 -0.000000692 -0.000000310 8 1 -0.000009492 -0.000000663 -0.000000868 ------------------------------------------------------------------- Cartesian Forces: Max 0.012318166 RMS 0.003771506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007838891 RMS 0.002047001 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 19 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.56D-07 DEPred=-8.55D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 7.19D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.04086 0.09921 0.10161 0.15311 Eigenvalues --- 0.15980 0.16675 0.19123 0.23794 0.26968 Eigenvalues --- 0.33555 0.34756 0.34789 0.34881 0.36271 Eigenvalues --- 0.39611 0.918611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12278464D-03 Quartic linear search produced a step of -0.00218. Iteration 1 RMS(Cart)= 0.00012883 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72757 -0.00000 -0.00000 -0.00000 -0.00001 2.72757 R2 2.05305 0.00000 -0.00000 0.00000 0.00000 2.05305 R3 2.05860 0.00000 0.00000 -0.00000 -0.00000 2.05860 R4 2.05886 0.00000 -0.00000 0.00000 0.00000 2.05886 R5 2.53363 0.00000 -0.00000 0.00000 0.00000 2.53364 R6 2.26710 -0.00000 0.00000 -0.00000 -0.00000 2.26710 R7 2.07578 0.00000 -0.00000 0.00000 0.00000 2.07579 A1 1.84090 0.00000 -0.00000 0.00000 0.00000 1.84090 A2 1.93120 -0.00000 -0.00000 0.00000 0.00000 1.93120 A3 1.91772 0.00000 0.00000 -0.00000 -0.00000 1.91772 A4 1.93083 -0.00000 0.00000 0.00000 0.00000 1.93083 A5 1.93244 -0.00000 0.00000 -0.00001 -0.00001 1.93243 A6 1.91004 0.00000 -0.00000 0.00001 0.00001 1.91005 A7 2.02243 0.00000 -0.00000 0.00001 0.00001 2.02243 A8 2.19782 0.00003 -0.00000 -0.00001 -0.00002 2.19781 A9 1.90647 -0.00008 -0.00000 -0.00005 -0.00005 1.90642 A10 2.17672 0.00026 -0.00000 0.00007 0.00007 2.17679 D1 3.05304 0.00000 0.00000 0.00025 0.00025 3.05329 D2 -1.14151 -0.00000 0.00000 0.00025 0.00026 -1.14126 D3 0.96960 0.00000 0.00000 0.00026 0.00026 0.96987 D4 0.31416 -0.00784 -0.00000 0.00000 0.00000 0.31416 D5 -2.89574 -0.00445 -0.00001 0.00001 -0.00000 -2.89574 D6 3.06311 0.00387 -0.00001 0.00000 -0.00001 3.06310 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000357 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-1.321283D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3407 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1997 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4759 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6497 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8775 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6283 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7205 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4374 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8765 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9258 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2327 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.7171 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 174.9264 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.4039 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.5542 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 18.0 -DE/DX = -0.0078 ! ! D5 D(1,2,3,8) -165.9136 -DE/DX = -0.0045 ! ! D6 D(2,3,4,8) 175.5034 -DE/DX = 0.0039 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399415 RMS(Int)= 0.00219081 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00219077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219077 Iteration 1 RMS(Cart)= 0.00144743 RMS(Int)= 0.00079374 Iteration 2 RMS(Cart)= 0.00052447 RMS(Int)= 0.00088067 Iteration 3 RMS(Cart)= 0.00019002 RMS(Int)= 0.00094876 Iteration 4 RMS(Cart)= 0.00006884 RMS(Int)= 0.00097710 Iteration 5 RMS(Cart)= 0.00002494 RMS(Int)= 0.00098779 Iteration 6 RMS(Cart)= 0.00000904 RMS(Int)= 0.00099171 Iteration 7 RMS(Cart)= 0.00000327 RMS(Int)= 0.00099314 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099366 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058074 0.000603 0.076136 2 8 0 0.071641 0.108457 1.515403 3 6 0 1.273655 -0.001261 2.099113 4 8 0 2.334664 0.141234 1.557599 5 1 0 -0.990851 0.020283 -0.206173 6 1 0 0.593099 0.834530 -0.376663 7 1 0 0.521999 -0.936618 -0.229498 8 1 0 1.139016 -0.167227 3.176583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443366 0.000000 3 C 2.360101 1.340744 0.000000 4 O 2.719812 2.263654 1.199700 0.000000 5 H 1.086429 2.024966 3.231531 3.766241 0.000000 6 H 1.089364 2.092609 2.700216 2.693525 1.789123 7 H 1.089505 2.083191 2.619601 2.764279 1.790228 8 H 3.287761 1.993693 1.098461 2.036132 4.001816 6 7 8 6 H 0.000000 7 H 1.778673 0.000000 8 H 3.731903 3.545993 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4921810 6.6974788 5.2400608 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9534870645 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001620 0.001339 0.000072 Rot= 0.999999 -0.000239 0.000169 -0.001436 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141844920 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000649501 0.005245038 -0.000428533 2 8 -0.001002035 -0.011360700 -0.000294887 3 6 0.000254986 0.013375751 0.002300978 4 8 0.000128448 -0.007022369 -0.001546164 5 1 0.000008414 -0.000013739 -0.000020162 6 1 -0.000021744 -0.000001558 -0.000027177 7 1 -0.000017851 -0.000024906 0.000019356 8 1 0.000000279 -0.000197518 -0.000003410 ------------------------------------------------------------------- Cartesian Forces: Max 0.013375751 RMS 0.004053320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008281530 RMS 0.002163619 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 20 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.04086 0.09921 0.10161 0.15307 Eigenvalues --- 0.15980 0.16675 0.19123 0.23794 0.26969 Eigenvalues --- 0.33555 0.34756 0.34789 0.34881 0.36270 Eigenvalues --- 0.39611 0.918611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.77022370D-06 EMin= 2.12278258D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00141364 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000225 RMS(Int)= 0.00000094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000094 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72757 0.00006 0.00000 0.00009 0.00009 2.72766 R2 2.05305 -0.00000 0.00000 0.00000 0.00000 2.05306 R3 2.05860 -0.00000 0.00000 -0.00001 -0.00001 2.05859 R4 2.05887 0.00001 0.00000 0.00003 0.00003 2.05890 R5 2.53364 0.00017 0.00000 0.00039 0.00039 2.53403 R6 2.26711 -0.00002 0.00000 -0.00010 -0.00010 2.26700 R7 2.07579 0.00003 0.00000 0.00007 0.00007 2.07585 A1 1.84090 0.00002 0.00000 0.00005 0.00005 1.84096 A2 1.93120 0.00006 0.00000 0.00044 0.00044 1.93164 A3 1.91772 -0.00005 0.00000 -0.00031 -0.00031 1.91741 A4 1.93083 -0.00002 0.00000 -0.00016 -0.00016 1.93067 A5 1.93243 -0.00003 0.00000 -0.00026 -0.00026 1.93217 A6 1.91005 0.00002 0.00000 0.00022 0.00022 1.91027 A7 2.02243 0.00012 0.00000 0.00036 0.00036 2.02280 A8 2.19772 0.00010 0.00000 0.00016 0.00016 2.19788 A9 1.90659 -0.00010 0.00000 0.00003 0.00003 1.90662 A10 2.17620 0.00027 0.00000 0.00010 0.00010 2.17630 D1 3.05329 -0.00002 0.00000 -0.00163 -0.00163 3.05166 D2 -1.14126 -0.00001 0.00000 -0.00156 -0.00156 -1.14282 D3 0.96987 0.00002 0.00000 -0.00120 -0.00120 0.96867 D4 0.33161 -0.00828 0.00000 0.00000 0.00000 0.33161 D5 -2.88582 -0.00454 0.00000 0.00408 0.00408 -2.88174 D6 3.05448 0.00428 0.00000 0.00469 0.00469 3.05917 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003693 0.001800 NO RMS Displacement 0.001413 0.001200 NO Predicted change in Energy=-8.794425D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058035 0.000888 0.076019 2 8 0 0.071886 0.110039 1.515233 3 6 0 1.273858 -0.000170 2.099413 4 8 0 2.335153 0.140858 1.558197 5 1 0 -0.990963 0.019532 -0.206098 6 1 0 0.592293 0.834589 -0.378091 7 1 0 0.522247 -0.936554 -0.228565 8 1 0 1.138789 -0.169182 3.176392 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443414 0.000000 3 C 2.360583 1.340951 0.000000 4 O 2.720609 2.263885 1.199646 0.000000 5 H 1.086432 2.025048 3.231901 3.767029 0.000000 6 H 1.089359 2.092958 2.701737 2.695930 1.789021 7 H 1.089523 2.083029 2.619392 2.764048 1.790086 8 H 3.287745 1.993915 1.098495 2.036164 4.001587 6 7 8 6 H 0.000000 7 H 1.778822 0.000000 8 H 3.733706 3.544392 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4969843 6.6938747 5.2383896 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9421969553 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000550 0.000720 0.000098 Rot= 1.000000 0.000249 0.000055 0.000295 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141845800 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000672039 0.005192380 -0.000398447 2 8 -0.000923059 -0.011227676 -0.000222844 3 6 0.000143200 0.012881075 0.002171079 4 8 0.000117945 -0.006845498 -0.001547931 5 1 0.000000434 0.000000390 -0.000001309 6 1 0.000000154 0.000000752 0.000000666 7 1 -0.000000711 -0.000000784 -0.000000255 8 1 -0.000010002 -0.000000641 -0.000000960 ------------------------------------------------------------------- Cartesian Forces: Max 0.012881075 RMS 0.003950004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008216187 RMS 0.002145377 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 20 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.80D-07 DEPred=-8.79D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.78D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.04072 0.09916 0.10162 0.15310 Eigenvalues --- 0.15980 0.16672 0.19128 0.23801 0.26979 Eigenvalues --- 0.33556 0.34755 0.34789 0.34881 0.36262 Eigenvalues --- 0.39601 0.918641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12780912D-03 Quartic linear search produced a step of -0.00211. Iteration 1 RMS(Cart)= 0.00014622 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72766 -0.00000 -0.00000 -0.00001 -0.00001 2.72765 R2 2.05306 0.00000 -0.00000 0.00000 0.00000 2.05306 R3 2.05859 0.00000 0.00000 -0.00000 -0.00000 2.05859 R4 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 R5 2.53403 0.00000 -0.00000 0.00001 0.00000 2.53404 R6 2.26700 -0.00000 0.00000 -0.00000 -0.00000 2.26700 R7 2.07585 0.00000 -0.00000 0.00000 0.00000 2.07586 A1 1.84096 0.00000 -0.00000 0.00000 0.00000 1.84096 A2 1.93164 -0.00000 -0.00000 0.00000 0.00000 1.93165 A3 1.91741 0.00000 0.00000 -0.00001 -0.00001 1.91741 A4 1.93067 -0.00000 0.00000 0.00000 0.00000 1.93067 A5 1.93217 -0.00000 0.00000 -0.00001 -0.00001 1.93216 A6 1.91027 0.00000 -0.00000 0.00001 0.00001 1.91028 A7 2.02280 0.00000 -0.00000 0.00001 0.00001 2.02280 A8 2.19788 0.00004 -0.00000 -0.00001 -0.00001 2.19786 A9 1.90662 -0.00008 -0.00000 -0.00005 -0.00005 1.90656 A10 2.17630 0.00028 -0.00000 0.00007 0.00007 2.17637 D1 3.05166 0.00000 0.00000 0.00028 0.00029 3.05195 D2 -1.14282 -0.00000 0.00000 0.00029 0.00029 -1.14252 D3 0.96867 0.00000 0.00000 0.00030 0.00030 0.96897 D4 0.33161 -0.00822 -0.00000 0.00000 0.00000 0.33161 D5 -2.88174 -0.00467 -0.00001 0.00000 -0.00001 -2.88175 D6 3.05917 0.00406 -0.00001 -0.00000 -0.00001 3.05915 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000405 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.274709D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.341 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1996 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.479 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6751 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8598 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6191 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.7053 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4505 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8977 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.929 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2411 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.6927 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 174.8473 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.4785 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.5006 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 19.0 -DE/DX = -0.0082 ! ! D5 D(1,2,3,8) -165.1117 -DE/DX = -0.0047 ! ! D6 D(2,3,4,8) 175.2773 -DE/DX = 0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399459 RMS(Int)= 0.00219054 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00219050 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219050 Iteration 1 RMS(Cart)= 0.00144724 RMS(Int)= 0.00079344 Iteration 2 RMS(Cart)= 0.00052427 RMS(Int)= 0.00088032 Iteration 3 RMS(Cart)= 0.00018990 RMS(Int)= 0.00094837 Iteration 4 RMS(Cart)= 0.00006878 RMS(Int)= 0.00097667 Iteration 5 RMS(Cart)= 0.00002491 RMS(Int)= 0.00098735 Iteration 6 RMS(Cart)= 0.00000902 RMS(Int)= 0.00099127 Iteration 7 RMS(Cart)= 0.00000327 RMS(Int)= 0.00099269 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099321 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057783 0.000251 0.075949 2 8 0 0.072594 0.112927 1.514880 3 6 0 1.274306 -0.000790 2.098929 4 8 0 2.335637 0.151045 1.560710 5 1 0 -0.991215 0.022826 -0.205879 6 1 0 0.595572 0.830446 -0.380411 7 1 0 0.517739 -0.939998 -0.226438 8 1 0 1.138881 -0.176708 3.174760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443412 0.000000 3 C 2.360588 1.340954 0.000000 4 O 2.723209 2.263828 1.199649 0.000000 5 H 1.086432 2.025048 3.231917 3.768981 0.000000 6 H 1.089360 2.092957 2.701622 2.693949 1.789023 7 H 1.089525 2.083025 2.619511 2.772909 1.790082 8 H 3.286748 1.994005 1.098498 2.035879 4.000730 6 7 8 6 H 0.000000 7 H 1.778830 0.000000 8 H 3.734807 3.540703 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5242454 6.6838303 5.2366291 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9298700117 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001700 0.001337 0.000077 Rot= 0.999999 -0.000242 0.000179 -0.001438 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141614987 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000705346 0.005471035 -0.000465677 2 8 -0.001076245 -0.011848697 -0.000328489 3 6 0.000247298 0.013928752 0.002531301 4 8 0.000155284 -0.007311040 -0.001703715 5 1 0.000008732 -0.000013568 -0.000021176 6 1 -0.000021623 -0.000000391 -0.000026398 7 1 -0.000019750 -0.000025429 0.000018464 8 1 0.000000959 -0.000200662 -0.000004309 ------------------------------------------------------------------- Cartesian Forces: Max 0.013928752 RMS 0.004228893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008651018 RMS 0.002259940 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 21 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00213 0.04071 0.09916 0.10162 0.15305 Eigenvalues --- 0.15980 0.16672 0.19128 0.23802 0.26980 Eigenvalues --- 0.33556 0.34755 0.34789 0.34881 0.36262 Eigenvalues --- 0.39601 0.918641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.82667426D-06 EMin= 2.12780788D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00133461 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000223 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72765 0.00006 0.00000 0.00009 0.00009 2.72774 R2 2.05306 -0.00000 0.00000 0.00000 0.00000 2.05306 R3 2.05859 -0.00000 0.00000 -0.00001 -0.00001 2.05858 R4 2.05890 0.00001 0.00000 0.00004 0.00004 2.05894 R5 2.53404 0.00018 0.00000 0.00042 0.00042 2.53445 R6 2.26701 -0.00002 0.00000 -0.00011 -0.00011 2.26690 R7 2.07586 0.00003 0.00000 0.00007 0.00007 2.07593 A1 1.84096 0.00002 0.00000 0.00006 0.00006 1.84102 A2 1.93165 0.00006 0.00000 0.00044 0.00044 1.93209 A3 1.91741 -0.00005 0.00000 -0.00031 -0.00031 1.91710 A4 1.93067 -0.00002 0.00000 -0.00016 -0.00016 1.93051 A5 1.93216 -0.00003 0.00000 -0.00029 -0.00029 1.93188 A6 1.91028 0.00002 0.00000 0.00024 0.00024 1.91052 A7 2.02280 0.00013 0.00000 0.00038 0.00038 2.02319 A8 2.19777 0.00010 0.00000 0.00017 0.00017 2.19794 A9 1.90674 -0.00011 0.00000 0.00003 0.00003 1.90677 A10 2.17575 0.00030 0.00000 0.00010 0.00010 2.17585 D1 3.05195 -0.00002 0.00000 -0.00091 -0.00091 3.05104 D2 -1.14252 -0.00000 0.00000 -0.00083 -0.00083 -1.14335 D3 0.96897 0.00002 0.00000 -0.00044 -0.00044 0.96853 D4 0.34907 -0.00865 0.00000 0.00000 0.00000 0.34907 D5 -2.87184 -0.00474 0.00000 0.00414 0.00414 -2.86769 D6 3.05053 0.00447 0.00000 0.00475 0.00475 3.05529 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.003979 0.001800 NO RMS Displacement 0.001334 0.001200 NO Predicted change in Energy=-9.073874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057738 0.000453 0.075829 2 8 0 0.072810 0.114241 1.514718 3 6 0 1.274524 0.000392 2.099244 4 8 0 2.336101 0.151210 1.561351 5 1 0 -0.991315 0.022408 -0.205856 6 1 0 0.595087 0.830274 -0.381714 7 1 0 0.517624 -0.940163 -0.225594 8 1 0 1.138727 -0.178814 3.174521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443459 0.000000 3 C 2.361096 1.341174 0.000000 4 O 2.724049 2.264073 1.199591 0.000000 5 H 1.086435 2.025134 3.232336 3.769789 0.000000 6 H 1.089354 2.093306 2.702867 2.695879 1.788923 7 H 1.089546 2.082862 2.619620 2.773288 1.789924 8 H 3.286726 1.994243 1.098534 2.035912 4.000564 6 7 8 6 H 0.000000 7 H 1.778994 0.000000 8 H 3.736391 3.539238 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5293692 6.6800397 5.2348723 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9180079787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000571 0.000584 0.000106 Rot= 1.000000 0.000208 0.000058 0.000162 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141615895 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000727056 0.005419696 -0.000434346 2 8 -0.000989140 -0.011713051 -0.000252105 3 6 0.000126100 0.013423592 0.002393126 4 8 0.000146824 -0.007130172 -0.001704865 5 1 0.000000473 0.000000495 -0.000001396 6 1 0.000000078 0.000000900 0.000000820 7 1 -0.000000875 -0.000000882 -0.000000180 8 1 -0.000010517 -0.000000577 -0.000001054 ------------------------------------------------------------------- Cartesian Forces: Max 0.013423592 RMS 0.004123264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008583505 RMS 0.002241126 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 21 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.08D-07 DEPred=-9.07D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.50D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.04060 0.09910 0.10163 0.15309 Eigenvalues --- 0.15980 0.16669 0.19133 0.23807 0.26990 Eigenvalues --- 0.33556 0.34755 0.34789 0.34880 0.36251 Eigenvalues --- 0.39590 0.918681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.13101969D-03 Quartic linear search produced a step of -0.00188. Iteration 1 RMS(Cart)= 0.00016033 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72774 -0.00000 -0.00000 -0.00001 -0.00001 2.72774 R2 2.05306 0.00000 -0.00000 0.00000 0.00000 2.05306 R3 2.05858 0.00000 0.00000 -0.00000 -0.00000 2.05858 R4 2.05894 0.00000 -0.00000 0.00000 0.00000 2.05895 R5 2.53445 0.00000 -0.00000 0.00001 0.00001 2.53446 R6 2.26690 -0.00000 0.00000 -0.00000 -0.00000 2.26690 R7 2.07593 0.00000 -0.00000 0.00000 0.00000 2.07593 A1 1.84102 0.00000 -0.00000 0.00000 0.00000 1.84102 A2 1.93209 -0.00000 -0.00000 0.00000 0.00000 1.93209 A3 1.91710 0.00000 0.00000 -0.00001 -0.00001 1.91709 A4 1.93051 -0.00000 0.00000 0.00000 0.00000 1.93051 A5 1.93188 -0.00000 0.00000 -0.00001 -0.00001 1.93186 A6 1.91052 0.00000 -0.00000 0.00001 0.00001 1.91053 A7 2.02319 0.00000 -0.00000 0.00001 0.00001 2.02319 A8 2.19794 0.00004 -0.00000 -0.00001 -0.00001 2.19792 A9 1.90677 -0.00009 -0.00000 -0.00006 -0.00006 1.90671 A10 2.17585 0.00031 -0.00000 0.00007 0.00007 2.17592 D1 3.05104 0.00000 0.00000 0.00031 0.00032 3.05136 D2 -1.14335 -0.00000 0.00000 0.00032 0.00032 -1.14303 D3 0.96853 0.00000 0.00000 0.00033 0.00033 0.96886 D4 0.34907 -0.00858 -0.00000 0.00000 0.00000 0.34907 D5 -2.86769 -0.00487 -0.00001 0.00000 -0.00001 -2.86770 D6 3.05529 0.00424 -0.00001 -0.00001 -0.00001 3.05527 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-1.180665D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3412 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1996 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4825 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7005 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8417 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6102 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.6883 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4648 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.92 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9324 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.25 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.6671 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 174.8117 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.5092 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.4925 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 20.0 -DE/DX = -0.0086 ! ! D5 D(1,2,3,8) -164.3067 -DE/DX = -0.0049 ! ! D6 D(2,3,4,8) 175.055 -DE/DX = 0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399506 RMS(Int)= 0.00219026 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00219022 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219022 Iteration 1 RMS(Cart)= 0.00144704 RMS(Int)= 0.00079313 Iteration 2 RMS(Cart)= 0.00052406 RMS(Int)= 0.00087996 Iteration 3 RMS(Cart)= 0.00018977 RMS(Int)= 0.00094796 Iteration 4 RMS(Cart)= 0.00006871 RMS(Int)= 0.00097623 Iteration 5 RMS(Cart)= 0.00002488 RMS(Int)= 0.00098689 Iteration 6 RMS(Cart)= 0.00000901 RMS(Int)= 0.00099080 Iteration 7 RMS(Cart)= 0.00000326 RMS(Int)= 0.00099223 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099274 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057476 -0.000187 0.075757 2 8 0 0.073547 0.117112 1.514349 3 6 0 1.274997 -0.000221 2.098735 4 8 0 2.336583 0.161390 1.563999 5 1 0 -0.991566 0.025708 -0.205636 6 1 0 0.598336 0.826106 -0.384030 7 1 0 0.513082 -0.943584 -0.223473 8 1 0 1.138842 -0.186323 3.172799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443456 0.000000 3 C 2.361102 1.341177 0.000000 4 O 2.726775 2.264014 1.199594 0.000000 5 H 1.086435 2.025134 3.232353 3.771816 0.000000 6 H 1.089355 2.093304 2.702742 2.694099 1.788925 7 H 1.089548 2.082857 2.619751 2.782297 1.789919 8 H 3.285676 1.994337 1.098537 2.035614 3.999677 6 7 8 6 H 0.000000 7 H 1.779003 0.000000 8 H 3.737404 3.535488 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5581408 6.6695378 5.2330206 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9051244830 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001778 0.001337 0.000082 Rot= 0.999999 -0.000244 0.000188 -0.001438 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141375179 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760401 0.005690071 -0.000502953 2 8 -0.001146812 -0.012320720 -0.000364961 3 6 0.000231965 0.014460876 0.002770843 4 8 0.000186729 -0.007587874 -0.001867404 5 1 0.000009034 -0.000013340 -0.000022186 6 1 -0.000021412 0.000000826 -0.000025567 7 1 -0.000021659 -0.000025943 0.000017570 8 1 0.000001753 -0.000203895 -0.000005342 ------------------------------------------------------------------- Cartesian Forces: Max 0.014460876 RMS 0.004399090 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009010150 RMS 0.002353538 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 22 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00213 0.04060 0.09910 0.10163 0.15304 Eigenvalues --- 0.15980 0.16669 0.19133 0.23807 0.26990 Eigenvalues --- 0.33556 0.34755 0.34789 0.34880 0.36251 Eigenvalues --- 0.39589 0.918681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89225375D-06 EMin= 2.13101955D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00136595 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72774 0.00006 0.00000 0.00009 0.00009 2.72783 R2 2.05306 -0.00000 0.00000 0.00000 0.00000 2.05307 R3 2.05858 0.00000 0.00000 -0.00001 -0.00001 2.05857 R4 2.05895 0.00001 0.00000 0.00004 0.00004 2.05899 R5 2.53446 0.00019 0.00000 0.00044 0.00044 2.53490 R6 2.26690 -0.00002 0.00000 -0.00011 -0.00011 2.26679 R7 2.07593 0.00003 0.00000 0.00007 0.00007 2.07601 A1 1.84102 0.00002 0.00000 0.00007 0.00007 1.84108 A2 1.93209 0.00005 0.00000 0.00044 0.00044 1.93253 A3 1.91709 -0.00004 0.00000 -0.00032 -0.00032 1.91677 A4 1.93051 -0.00002 0.00000 -0.00015 -0.00015 1.93036 A5 1.93186 -0.00003 0.00000 -0.00032 -0.00032 1.93155 A6 1.91053 0.00002 0.00000 0.00026 0.00026 1.91080 A7 2.02319 0.00013 0.00000 0.00040 0.00040 2.02360 A8 2.19782 0.00011 0.00000 0.00018 0.00018 2.19800 A9 1.90690 -0.00012 0.00000 0.00004 0.00004 1.90694 A10 2.17528 0.00032 0.00000 0.00011 0.00010 2.17539 D1 3.05136 -0.00002 0.00000 -0.00008 -0.00008 3.05127 D2 -1.14303 -0.00000 0.00000 0.00001 0.00001 -1.14302 D3 0.96886 0.00002 0.00000 0.00042 0.00042 0.96928 D4 0.36652 -0.00901 0.00000 0.00000 0.00000 0.36652 D5 -2.85779 -0.00494 0.00000 0.00421 0.00421 -2.85359 D6 3.04665 0.00465 0.00000 0.00482 0.00482 3.05148 Item Value Threshold Converged? Maximum Force 0.000197 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.004304 0.001800 NO RMS Displacement 0.001366 0.001200 NO Predicted change in Energy=-9.398965D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057423 -0.000080 0.075635 2 8 0 0.073727 0.118120 1.514198 3 6 0 1.275232 0.001062 2.099063 4 8 0 2.337008 0.162168 1.564688 5 1 0 -0.991647 0.025669 -0.205676 6 1 0 0.598220 0.825669 -0.385187 7 1 0 0.512554 -0.944008 -0.222727 8 1 0 1.138780 -0.188601 3.172505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443503 0.000000 3 C 2.361636 1.341411 0.000000 4 O 2.727658 2.264273 1.199534 0.000000 5 H 1.086437 2.025225 3.232826 3.772634 0.000000 6 H 1.089348 2.093652 2.703668 2.695484 1.788826 7 H 1.089571 2.082689 2.620218 2.783363 1.789745 8 H 3.285647 1.994592 1.098575 2.035648 3.999592 6 7 8 6 H 0.000000 7 H 1.779182 0.000000 8 H 3.738732 3.534175 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5636045 6.6655578 5.2311769 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8926897884 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000590 0.000429 0.000115 Rot= 1.000000 0.000160 0.000061 0.000011 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141376120 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000780793 0.005640073 -0.000470358 2 8 -0.001050673 -0.012182080 -0.000284329 3 6 0.000100590 0.013944318 0.002624250 4 8 0.000180871 -0.007402576 -0.001867834 5 1 0.000000515 0.000000628 -0.000001509 6 1 -0.000000006 0.000001076 0.000001010 7 1 -0.000001054 -0.000000986 -0.000000079 8 1 -0.000011037 -0.000000455 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.013944318 RMS 0.004290929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008940125 RMS 0.002334062 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 22 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.41D-07 DEPred=-9.40D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.49D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.04055 0.09905 0.10164 0.15307 Eigenvalues --- 0.15979 0.16666 0.19138 0.23810 0.27001 Eigenvalues --- 0.33556 0.34755 0.34788 0.34880 0.36238 Eigenvalues --- 0.39577 0.918711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.13055152D-03 Quartic linear search produced a step of -0.00144. Iteration 1 RMS(Cart)= 0.00017201 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72783 -0.00000 -0.00000 -0.00001 -0.00001 2.72782 R2 2.05307 0.00000 -0.00000 0.00000 0.00000 2.05307 R3 2.05857 0.00000 0.00000 -0.00000 -0.00000 2.05857 R4 2.05899 0.00000 -0.00000 0.00000 0.00000 2.05899 R5 2.53490 0.00000 -0.00000 0.00001 0.00001 2.53491 R6 2.26679 -0.00000 0.00000 -0.00000 -0.00000 2.26679 R7 2.07601 0.00000 -0.00000 0.00000 0.00000 2.07601 A1 1.84108 0.00000 -0.00000 0.00001 0.00000 1.84109 A2 1.93253 -0.00000 -0.00000 -0.00000 -0.00000 1.93253 A3 1.91677 0.00000 0.00000 -0.00001 -0.00001 1.91677 A4 1.93036 -0.00000 0.00000 0.00000 0.00000 1.93036 A5 1.93155 -0.00000 0.00000 -0.00001 -0.00001 1.93154 A6 1.91080 0.00000 -0.00000 0.00001 0.00001 1.91081 A7 2.02360 0.00000 -0.00000 0.00001 0.00001 2.02361 A8 2.19800 0.00005 -0.00000 -0.00001 -0.00001 2.19799 A9 1.90694 -0.00010 -0.00000 -0.00006 -0.00006 1.90687 A10 2.17539 0.00034 -0.00000 0.00008 0.00008 2.17546 D1 3.05127 0.00000 0.00000 0.00034 0.00034 3.05161 D2 -1.14302 0.00000 -0.00000 0.00034 0.00034 -1.14268 D3 0.96928 0.00000 -0.00000 0.00035 0.00035 0.96963 D4 0.36652 -0.00894 -0.00000 0.00000 0.00000 0.36652 D5 -2.85359 -0.00507 -0.00001 -0.00000 -0.00001 -2.85359 D6 3.05148 0.00442 -0.00001 -0.00001 -0.00002 3.05146 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000172 0.001200 YES Predicted change in Energy=-1.034272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1995 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4864 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7261 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8231 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6016 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.6696 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4806 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9436 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9361 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2594 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.6404 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 174.825 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.4903 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.5354 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 21.0 -DE/DX = -0.0089 ! ! D5 D(1,2,3,8) -163.4984 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 174.8367 -DE/DX = 0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399553 RMS(Int)= 0.00218996 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00218992 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218992 Iteration 1 RMS(Cart)= 0.00144682 RMS(Int)= 0.00079280 Iteration 2 RMS(Cart)= 0.00052384 RMS(Int)= 0.00087959 Iteration 3 RMS(Cart)= 0.00018964 RMS(Int)= 0.00094753 Iteration 4 RMS(Cart)= 0.00006865 RMS(Int)= 0.00097577 Iteration 5 RMS(Cart)= 0.00002485 RMS(Int)= 0.00098641 Iteration 6 RMS(Cart)= 0.00000900 RMS(Int)= 0.00099032 Iteration 7 RMS(Cart)= 0.00000326 RMS(Int)= 0.00099174 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099226 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057150 -0.000722 0.075558 2 8 0 0.074491 0.120975 1.513815 3 6 0 1.275730 0.000456 2.098530 4 8 0 2.337484 0.172335 1.567471 5 1 0 -0.991895 0.028973 -0.205457 6 1 0 0.601435 0.821476 -0.387499 7 1 0 0.507980 -0.947404 -0.220608 8 1 0 1.138922 -0.196090 3.170690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443500 0.000000 3 C 2.361643 1.341414 0.000000 4 O 2.730509 2.264212 1.199537 0.000000 5 H 1.086438 2.025226 3.232846 3.774731 0.000000 6 H 1.089348 2.093649 2.703533 2.693912 1.788828 7 H 1.089573 2.082683 2.620359 2.792513 1.789740 8 H 3.284546 1.994688 1.098578 2.035338 3.998676 6 7 8 6 H 0.000000 7 H 1.779192 0.000000 8 H 3.739659 3.530363 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5939037 6.6546073 5.2292342 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8792625862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001854 0.001339 0.000087 Rot= 0.999999 -0.000247 0.000198 -0.001437 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141125801 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000813976 0.005901812 -0.000540048 2 8 -0.001212384 -0.012775877 -0.000404594 3 6 0.000207699 0.014970675 0.003019318 4 8 0.000223385 -0.007852048 -0.002036963 5 1 0.000009322 -0.000013048 -0.000023192 6 1 -0.000021107 0.000002101 -0.000024681 7 1 -0.000023568 -0.000026443 0.000016675 8 1 0.000002678 -0.000207171 -0.000006515 ------------------------------------------------------------------- Cartesian Forces: Max 0.014970675 RMS 0.004563546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009358210 RMS 0.002444225 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 23 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00213 0.04054 0.09905 0.10164 0.15302 Eigenvalues --- 0.15979 0.16666 0.19138 0.23810 0.27001 Eigenvalues --- 0.33556 0.34755 0.34788 0.34880 0.36238 Eigenvalues --- 0.39577 0.918711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.96843143D-06 EMin= 2.13055268D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00154696 RMS(Int)= 0.00000309 Iteration 2 RMS(Cart)= 0.00000278 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72782 0.00006 0.00000 0.00009 0.00009 2.72791 R2 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05307 R3 2.05857 0.00000 0.00000 -0.00002 -0.00002 2.05855 R4 2.05899 0.00001 0.00000 0.00005 0.00005 2.05904 R5 2.53491 0.00019 0.00000 0.00047 0.00047 2.53537 R6 2.26680 -0.00003 0.00000 -0.00012 -0.00012 2.26668 R7 2.07601 0.00003 0.00000 0.00008 0.00008 2.07609 A1 1.84109 0.00003 0.00000 0.00007 0.00007 1.84116 A2 1.93253 0.00005 0.00000 0.00045 0.00045 1.93298 A3 1.91677 -0.00004 0.00000 -0.00033 -0.00033 1.91644 A4 1.93036 -0.00002 0.00000 -0.00015 -0.00015 1.93022 A5 1.93154 -0.00003 0.00000 -0.00035 -0.00035 1.93119 A6 1.91081 0.00002 0.00000 0.00029 0.00029 1.91110 A7 2.02361 0.00014 0.00000 0.00043 0.00043 2.02403 A8 2.19788 0.00011 0.00000 0.00019 0.00018 2.19807 A9 1.90707 -0.00013 0.00000 0.00005 0.00004 1.90711 A10 2.17479 0.00035 0.00000 0.00011 0.00011 2.17490 D1 3.05161 -0.00002 0.00000 0.00086 0.00086 3.05247 D2 -1.14268 -0.00000 0.00000 0.00096 0.00096 -1.14172 D3 0.96963 0.00003 0.00000 0.00140 0.00140 0.97103 D4 0.38397 -0.00936 0.00000 0.00000 0.00000 0.38397 D5 -2.84369 -0.00514 0.00000 0.00427 0.00427 -2.83942 D6 3.04284 0.00482 0.00000 0.00490 0.00490 3.04774 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.004671 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-9.777039D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057089 -0.000722 0.075435 2 8 0 0.074625 0.121636 1.513679 3 6 0 1.275982 0.001852 2.098871 4 8 0 2.337853 0.173808 1.568215 5 1 0 -0.991949 0.029367 -0.205575 6 1 0 0.601738 0.820738 -0.388486 7 1 0 0.506982 -0.948118 -0.219970 8 1 0 1.138976 -0.198561 3.170331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443546 0.000000 3 C 2.362203 1.341662 0.000000 4 O 2.731436 2.264486 1.199473 0.000000 5 H 1.086440 2.025322 3.233379 3.775550 0.000000 6 H 1.089340 2.093996 2.704094 2.694678 1.788732 7 H 1.089599 2.082508 2.621226 2.794353 1.789547 8 H 3.284510 1.994960 1.098618 2.035372 3.998691 6 7 8 6 H 0.000000 7 H 1.779389 0.000000 8 H 3.740691 3.529219 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5997320 6.6504333 5.2273017 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8662524743 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000607 0.000253 0.000125 Rot= 1.000000 0.000106 0.000064 -0.000160 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141126781 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000832488 0.005853167 -0.000506156 2 8 -0.001106175 -0.012633821 -0.000319837 3 6 0.000065284 0.014441746 0.002864168 4 8 0.000220750 -0.007661831 -0.002036566 5 1 0.000000557 0.000000792 -0.000001650 6 1 -0.000000097 0.000001285 0.000001238 7 1 -0.000001244 -0.000001087 0.000000049 8 1 -0.000011563 -0.000000250 -0.000001247 ------------------------------------------------------------------- Cartesian Forces: Max 0.014441746 RMS 0.004452621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009285280 RMS 0.002423983 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 23 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.80D-07 DEPred=-9.78D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 6.85D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00212 0.04059 0.09899 0.10166 0.15306 Eigenvalues --- 0.15979 0.16662 0.19144 0.23811 0.27012 Eigenvalues --- 0.33556 0.34755 0.34788 0.34880 0.36223 Eigenvalues --- 0.39566 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.12404969D-03 Quartic linear search produced a step of -0.00075. Iteration 1 RMS(Cart)= 0.00018744 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72791 -0.00000 -0.00000 -0.00001 -0.00001 2.72790 R2 2.05307 0.00000 -0.00000 -0.00000 -0.00000 2.05307 R3 2.05855 0.00000 0.00000 -0.00000 -0.00000 2.05855 R4 2.05904 0.00000 -0.00000 0.00000 0.00000 2.05905 R5 2.53537 0.00000 -0.00000 0.00001 0.00001 2.53538 R6 2.26668 -0.00000 0.00000 -0.00000 -0.00000 2.26667 R7 2.07609 -0.00000 -0.00000 0.00000 0.00000 2.07609 A1 1.84116 0.00000 -0.00000 0.00001 0.00001 1.84117 A2 1.93298 -0.00000 -0.00000 -0.00000 -0.00000 1.93298 A3 1.91644 0.00000 0.00000 -0.00001 -0.00001 1.91643 A4 1.93022 -0.00000 0.00000 -0.00000 0.00000 1.93022 A5 1.93119 -0.00000 0.00000 -0.00001 -0.00001 1.93118 A6 1.91110 0.00000 -0.00000 0.00002 0.00002 1.91111 A7 2.02403 0.00000 -0.00000 0.00001 0.00001 2.02404 A8 2.19807 0.00005 -0.00000 -0.00001 -0.00001 2.19805 A9 1.90711 -0.00011 -0.00000 -0.00007 -0.00007 1.90704 A10 2.17490 0.00036 -0.00000 0.00008 0.00008 2.17498 D1 3.05247 0.00000 -0.00000 0.00037 0.00037 3.05284 D2 -1.14172 0.00000 -0.00000 0.00037 0.00037 -1.14134 D3 0.97103 0.00000 -0.00000 0.00039 0.00039 0.97141 D4 0.38397 -0.00929 -0.00000 0.00000 0.00000 0.38397 D5 -2.83942 -0.00527 -0.00000 -0.00001 -0.00001 -2.83943 D6 3.04774 0.00458 -0.00000 -0.00001 -0.00002 3.04772 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000516 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-8.303918D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3417 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1995 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.4909 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7516 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8038 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5932 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.6489 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4979 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9686 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9401 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2693 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.6126 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 174.8934 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.4155 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.6358 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 22.0 -DE/DX = -0.0093 ! ! D5 D(1,2,3,8) -162.6866 -DE/DX = -0.0053 ! ! D6 D(2,3,4,8) 174.6227 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399603 RMS(Int)= 0.00218965 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00218961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218961 Iteration 1 RMS(Cart)= 0.00144660 RMS(Int)= 0.00079246 Iteration 2 RMS(Cart)= 0.00052361 RMS(Int)= 0.00087921 Iteration 3 RMS(Cart)= 0.00018950 RMS(Int)= 0.00094708 Iteration 4 RMS(Cart)= 0.00006858 RMS(Int)= 0.00097529 Iteration 5 RMS(Cart)= 0.00002482 RMS(Int)= 0.00098592 Iteration 6 RMS(Cart)= 0.00000898 RMS(Int)= 0.00098982 Iteration 7 RMS(Cart)= 0.00000325 RMS(Int)= 0.00099124 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099175 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056805 -0.001368 0.075354 2 8 0 0.075415 0.124473 1.513281 3 6 0 1.276506 0.001255 2.098313 4 8 0 2.338317 0.183966 1.571135 5 1 0 -0.992191 0.032677 -0.205360 6 1 0 0.604923 0.816517 -0.390793 7 1 0 0.502373 -0.951489 -0.217854 8 1 0 1.139150 -0.206030 3.168423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443543 0.000000 3 C 2.362211 1.341666 0.000000 4 O 2.734411 2.264423 1.199476 0.000000 5 H 1.086440 2.025323 3.233402 3.777712 0.000000 6 H 1.089340 2.093992 2.703946 2.693313 1.788733 7 H 1.089602 2.082502 2.621380 2.803645 1.789542 8 H 3.283357 1.995059 1.098621 2.035050 3.997750 6 7 8 6 H 0.000000 7 H 1.779401 0.000000 8 H 3.741526 3.525346 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6315775 6.6390429 5.2252682 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8522940886 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001928 0.001341 0.000092 Rot= 0.999999 -0.000250 0.000208 -0.001437 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140867185 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000865271 0.006105895 -0.000576596 2 8 -0.001271399 -0.013213201 -0.000447775 3 6 0.000173012 0.015456574 0.003276467 4 8 0.000265954 -0.008102667 -0.002212124 5 1 0.000009599 -0.000012689 -0.000024198 6 1 -0.000020725 0.000003459 -0.000023726 7 1 -0.000025465 -0.000026927 0.000015788 8 1 0.000003754 -0.000210445 -0.000007835 ------------------------------------------------------------------- Cartesian Forces: Max 0.015456574 RMS 0.004721868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009694431 RMS 0.002531801 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 24 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00212 0.04058 0.09899 0.10166 0.15301 Eigenvalues --- 0.15979 0.16662 0.19144 0.23811 0.27013 Eigenvalues --- 0.33556 0.34755 0.34788 0.34880 0.36223 Eigenvalues --- 0.39566 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.05675394D-06 EMin= 2.12405223D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00187978 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000340 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72790 0.00007 0.00000 0.00008 0.00008 2.72798 R2 2.05307 -0.00000 0.00000 0.00000 0.00000 2.05308 R3 2.05855 0.00000 0.00000 -0.00002 -0.00002 2.05854 R4 2.05905 0.00001 0.00000 0.00006 0.00006 2.05910 R5 2.53538 0.00020 0.00000 0.00049 0.00049 2.53588 R6 2.26668 -0.00003 0.00000 -0.00013 -0.00013 2.26655 R7 2.07609 0.00003 0.00000 0.00008 0.00008 2.07617 A1 1.84117 0.00003 0.00000 0.00008 0.00008 1.84125 A2 1.93298 0.00005 0.00000 0.00045 0.00045 1.93342 A3 1.91643 -0.00004 0.00000 -0.00034 -0.00034 1.91609 A4 1.93022 -0.00003 0.00000 -0.00014 -0.00014 1.93008 A5 1.93118 -0.00003 0.00000 -0.00038 -0.00038 1.93079 A6 1.91111 0.00002 0.00000 0.00032 0.00032 1.91143 A7 2.02404 0.00014 0.00000 0.00045 0.00045 2.02449 A8 2.19795 0.00012 0.00000 0.00020 0.00019 2.19814 A9 1.90724 -0.00013 0.00000 0.00005 0.00005 1.90729 A10 2.17429 0.00038 0.00000 0.00011 0.00011 2.17439 D1 3.05284 -0.00001 0.00000 0.00191 0.00191 3.05475 D2 -1.14134 -0.00000 0.00000 0.00203 0.00203 -1.13931 D3 0.97141 0.00003 0.00000 0.00249 0.00249 0.97391 D4 0.40143 -0.00969 0.00000 0.00000 0.00000 0.40143 D5 -2.82953 -0.00532 0.00000 0.00434 0.00434 -2.82518 D6 3.03911 0.00499 0.00000 0.00498 0.00498 3.04408 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.005079 0.001800 NO RMS Displacement 0.001880 0.001200 NO Predicted change in Energy=-1.021583D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056734 -0.001488 0.075230 2 8 0 0.075494 0.124742 1.513165 3 6 0 1.276777 0.002776 2.098667 4 8 0 2.338610 0.186215 1.571938 5 1 0 -0.992208 0.033558 -0.205568 6 1 0 0.605695 0.815437 -0.391585 7 1 0 0.500846 -0.952523 -0.217333 8 1 0 1.139348 -0.208718 3.167986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443586 0.000000 3 C 2.362799 1.341928 0.000000 4 O 2.735384 2.264713 1.199409 0.000000 5 H 1.086442 2.025425 3.233998 3.778516 0.000000 6 H 1.089331 2.094336 2.704094 2.693388 1.788640 7 H 1.089631 2.082317 2.622693 2.806348 1.789330 8 H 3.283312 1.995348 1.098663 2.035085 3.997887 6 7 8 6 H 0.000000 7 H 1.779618 0.000000 8 H 3.742222 3.524389 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6378015 6.6346687 5.2232442 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8387049118 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000623 0.000056 0.000136 Rot= 1.000000 0.000045 0.000067 -0.000352 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140868210 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000881295 0.006058624 -0.000541377 2 8 -0.001154005 -0.013067274 -0.000358981 3 6 0.000018652 0.014914249 0.003112601 4 8 0.000267187 -0.007906991 -0.002210780 5 1 0.000000592 0.000000986 -0.000001821 6 1 -0.000000192 0.000001522 0.000001498 7 1 -0.000001432 -0.000001173 0.000000203 8 1 -0.000012096 0.000000057 -0.000001343 ------------------------------------------------------------------- Cartesian Forces: Max 0.014914249 RMS 0.004607937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009618145 RMS 0.002510676 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 24 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.02D-06 DEPred=-1.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.67D-03 DXNew= 8.4853D-01 2.2996D-02 Trust test= 1.00D+00 RLast= 7.67D-03 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.04075 0.09893 0.10169 0.15305 Eigenvalues --- 0.15978 0.16657 0.19149 0.23809 0.27023 Eigenvalues --- 0.33555 0.34754 0.34788 0.34879 0.36206 Eigenvalues --- 0.39558 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.10901087D-03 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00021419 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72798 -0.00000 0.00000 -0.00001 -0.00001 2.72798 R2 2.05308 0.00000 0.00000 -0.00000 -0.00000 2.05308 R3 2.05854 0.00000 -0.00000 -0.00000 -0.00000 2.05854 R4 2.05910 0.00000 0.00000 0.00000 0.00000 2.05911 R5 2.53588 0.00000 0.00000 0.00001 0.00001 2.53588 R6 2.26655 -0.00000 -0.00000 -0.00000 -0.00000 2.26655 R7 2.07617 -0.00000 0.00000 0.00000 0.00000 2.07618 A1 1.84125 0.00000 0.00000 0.00001 0.00001 1.84126 A2 1.93342 -0.00000 0.00000 -0.00000 -0.00000 1.93342 A3 1.91609 0.00000 -0.00000 -0.00001 -0.00001 1.91608 A4 1.93008 -0.00000 -0.00000 -0.00000 -0.00000 1.93008 A5 1.93079 -0.00000 -0.00000 -0.00001 -0.00001 1.93078 A6 1.91143 0.00000 0.00000 0.00002 0.00002 1.91145 A7 2.02449 0.00000 0.00000 0.00001 0.00001 2.02451 A8 2.19814 0.00005 0.00000 -0.00001 -0.00001 2.19813 A9 1.90729 -0.00012 0.00000 -0.00007 -0.00007 1.90722 A10 2.17439 0.00039 0.00000 0.00008 0.00008 2.17448 D1 3.05475 0.00000 0.00000 0.00043 0.00043 3.05517 D2 -1.13931 0.00000 0.00000 0.00043 0.00043 -1.13888 D3 0.97391 0.00000 0.00000 0.00044 0.00044 0.97435 D4 0.40143 -0.00962 0.00000 0.00000 0.00000 0.40143 D5 -2.82518 -0.00546 0.00000 -0.00001 -0.00001 -2.82519 D6 3.04408 0.00475 0.00000 -0.00002 -0.00002 3.04406 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000588 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-5.542821D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3419 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1994 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.496 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.777 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7836 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5852 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.6263 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5171 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9949 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9444 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.2797 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.5836 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 175.0242 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.2776 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.8008 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 23.0 -DE/DX = -0.0096 ! ! D5 D(1,2,3,8) -161.8711 -DE/DX = -0.0055 ! ! D6 D(2,3,4,8) 174.4132 -DE/DX = 0.0047 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399653 RMS(Int)= 0.00218934 Iteration 2 RMS(Cart)= 0.00001507 RMS(Int)= 0.00218930 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218930 Iteration 1 RMS(Cart)= 0.00144636 RMS(Int)= 0.00079211 Iteration 2 RMS(Cart)= 0.00052337 RMS(Int)= 0.00087881 Iteration 3 RMS(Cart)= 0.00018936 RMS(Int)= 0.00094662 Iteration 4 RMS(Cart)= 0.00006850 RMS(Int)= 0.00097480 Iteration 5 RMS(Cart)= 0.00002478 RMS(Int)= 0.00098541 Iteration 6 RMS(Cart)= 0.00000897 RMS(Int)= 0.00098930 Iteration 7 RMS(Cart)= 0.00000324 RMS(Int)= 0.00099072 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00099123 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00099142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056440 -0.002140 0.075146 2 8 0 0.076306 0.127553 1.512754 3 6 0 1.277328 0.002191 2.098084 4 8 0 2.339053 0.196378 1.574997 5 1 0 -0.992440 0.036882 -0.205361 6 1 0 0.608859 0.811179 -0.393883 7 1 0 0.496191 -0.955874 -0.215220 8 1 0 1.139560 -0.216169 3.165982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443583 0.000000 3 C 2.362809 1.341932 0.000000 4 O 2.738482 2.264649 1.199412 0.000000 5 H 1.086442 2.025428 3.234024 3.780735 0.000000 6 H 1.089331 2.094330 2.703925 2.692218 1.788640 7 H 1.089633 2.082309 2.622869 2.815795 1.789325 8 H 3.282107 1.995450 1.098666 2.034751 3.996926 6 7 8 6 H 0.000000 7 H 1.779631 0.000000 8 H 3.742957 3.520457 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6712136 6.6228467 5.2211195 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8242262447 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002000 0.001341 0.000098 Rot= 0.999999 -0.000254 0.000217 -0.001441 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140599681 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000913388 0.006301926 -0.000612182 2 8 -0.001322096 -0.013631665 -0.000494974 3 6 0.000126232 0.015916931 0.003542060 4 8 0.000315222 -0.008338777 -0.002392620 5 1 0.000009871 -0.000012260 -0.000025215 6 1 -0.000020285 0.000004938 -0.000022680 7 1 -0.000027335 -0.000027393 0.000014922 8 1 0.000005003 -0.000213700 -0.000009312 ------------------------------------------------------------------- Cartesian Forces: Max 0.015916931 RMS 0.004873645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010017991 RMS 0.002616052 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 25 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00211 0.04075 0.09893 0.10169 0.15299 Eigenvalues --- 0.15978 0.16657 0.19149 0.23809 0.27024 Eigenvalues --- 0.33555 0.34754 0.34788 0.34879 0.36206 Eigenvalues --- 0.39558 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.15883359D-06 EMin= 2.10901475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00233938 RMS(Int)= 0.00000466 Iteration 2 RMS(Cart)= 0.00000437 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72798 0.00007 0.00000 0.00008 0.00008 2.72805 R2 2.05308 -0.00000 0.00000 0.00000 0.00000 2.05308 R3 2.05854 0.00000 0.00000 -0.00002 -0.00002 2.05852 R4 2.05911 0.00001 0.00000 0.00006 0.00006 2.05917 R5 2.53588 0.00021 0.00000 0.00052 0.00052 2.53641 R6 2.26656 -0.00003 0.00000 -0.00013 -0.00013 2.26643 R7 2.07618 0.00003 0.00000 0.00008 0.00008 2.07626 A1 1.84126 0.00003 0.00000 0.00010 0.00010 1.84136 A2 1.93342 0.00005 0.00000 0.00045 0.00045 1.93386 A3 1.91608 -0.00004 0.00000 -0.00036 -0.00036 1.91571 A4 1.93008 -0.00003 0.00000 -0.00013 -0.00013 1.92994 A5 1.93078 -0.00003 0.00000 -0.00042 -0.00042 1.93036 A6 1.91145 0.00002 0.00000 0.00035 0.00035 1.91180 A7 2.02451 0.00015 0.00000 0.00047 0.00047 2.02498 A8 2.19802 0.00012 0.00000 0.00021 0.00020 2.19823 A9 1.90743 -0.00014 0.00000 0.00006 0.00005 1.90748 A10 2.17376 0.00041 0.00000 0.00012 0.00011 2.17387 D1 3.05517 -0.00001 0.00000 0.00308 0.00308 3.05825 D2 -1.13888 -0.00000 0.00000 0.00322 0.00322 -1.13567 D3 0.97435 0.00003 0.00000 0.00371 0.00371 0.97805 D4 0.41888 -0.01002 0.00000 0.00000 0.00000 0.41888 D5 -2.81530 -0.00550 0.00000 0.00441 0.00441 -2.81088 D6 3.03545 0.00515 0.00000 0.00506 0.00506 3.04051 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.005865 0.001800 NO RMS Displacement 0.002340 0.001200 NO Predicted change in Energy=-1.072340D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056360 -0.002392 0.075021 2 8 0 0.076323 0.127391 1.512661 3 6 0 1.277619 0.003847 2.098450 4 8 0 2.339248 0.199481 1.575869 5 1 0 -0.992408 0.038304 -0.205674 6 1 0 0.610149 0.809719 -0.394457 7 1 0 0.494076 -0.957256 -0.214826 8 1 0 1.139931 -0.219093 3.165457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443624 0.000000 3 C 2.363425 1.342209 0.000000 4 O 2.739502 2.264955 1.199342 0.000000 5 H 1.086444 2.025536 3.234687 3.781508 0.000000 6 H 1.089319 2.094670 2.703615 2.691534 1.788550 7 H 1.089666 2.082112 2.624673 2.819448 1.789094 8 H 3.282054 1.995758 1.098709 2.034786 3.997205 6 7 8 6 H 0.000000 7 H 1.779871 0.000000 8 H 3.743275 3.519705 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6778709 6.6182651 5.2190011 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8100561758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000637 -0.000162 0.000148 Rot= 1.000000 -0.000023 0.000071 -0.000563 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140600758 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926291 0.006256080 -0.000575629 2 8 -0.001192398 -0.013481378 -0.000402157 3 6 -0.000040929 0.015360099 0.003369260 4 8 0.000320948 -0.008137033 -0.002390169 5 1 0.000000615 0.000001205 -0.000002027 6 1 -0.000000290 0.000001781 0.000001781 7 1 -0.000001603 -0.000001229 0.000000381 8 1 -0.000012634 0.000000476 -0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.015360099 RMS 0.004756455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009937838 RMS 0.002593909 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 25 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-06 DEPred=-1.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.94D-03 DXNew= 8.4853D-01 2.6813D-02 Trust test= 1.00D+00 RLast= 8.94D-03 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.04108 0.09888 0.10172 0.15304 Eigenvalues --- 0.15976 0.16652 0.19154 0.23805 0.27035 Eigenvalues --- 0.33553 0.34754 0.34788 0.34879 0.36188 Eigenvalues --- 0.39556 0.918781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08333961D-03 Quartic linear search produced a step of 0.00138. Iteration 1 RMS(Cart)= 0.00025365 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 -0.00000 0.00000 -0.00001 -0.00001 2.72805 R2 2.05308 0.00000 0.00000 -0.00000 -0.00000 2.05308 R3 2.05852 0.00000 -0.00000 -0.00000 -0.00000 2.05851 R4 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R5 2.53641 0.00000 0.00000 0.00001 0.00001 2.53642 R6 2.26643 -0.00000 -0.00000 -0.00000 -0.00000 2.26643 R7 2.07626 -0.00000 0.00000 0.00000 0.00000 2.07626 A1 1.84136 0.00000 0.00000 0.00001 0.00001 1.84137 A2 1.93386 -0.00000 0.00000 -0.00001 -0.00001 1.93386 A3 1.91571 0.00000 -0.00000 -0.00001 -0.00001 1.91570 A4 1.92994 -0.00000 -0.00000 -0.00000 -0.00000 1.92994 A5 1.93036 -0.00000 -0.00000 -0.00001 -0.00001 1.93035 A6 1.91180 0.00000 0.00000 0.00002 0.00002 1.91183 A7 2.02498 0.00000 0.00000 0.00002 0.00002 2.02500 A8 2.19823 0.00006 0.00000 -0.00001 -0.00001 2.19821 A9 1.90748 -0.00012 0.00000 -0.00008 -0.00008 1.90741 A10 2.17387 0.00042 0.00000 0.00009 0.00009 2.17396 D1 3.05825 0.00000 0.00000 0.00050 0.00050 3.05876 D2 -1.13567 0.00000 0.00000 0.00050 0.00051 -1.13516 D3 0.97805 0.00000 0.00001 0.00052 0.00052 0.97858 D4 0.41888 -0.00994 0.00000 0.00000 0.00000 0.41888 D5 -2.81088 -0.00563 0.00001 -0.00002 -0.00001 -2.81089 D6 3.04051 0.00490 0.00001 -0.00003 -0.00002 3.04049 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000695 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.954508D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1993 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.502 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8022 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7623 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5776 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.6016 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5384 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0228 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.949 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.2906 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.5536 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 175.2249 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.0689 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.0384 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 24.0 -DE/DX = -0.0099 ! ! D5 D(1,2,3,8) -161.0517 -DE/DX = -0.0056 ! ! D6 D(2,3,4,8) 174.2083 -DE/DX = 0.0049 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399704 RMS(Int)= 0.00218901 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00218897 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218897 Iteration 1 RMS(Cart)= 0.00144612 RMS(Int)= 0.00079175 Iteration 2 RMS(Cart)= 0.00052312 RMS(Int)= 0.00087840 Iteration 3 RMS(Cart)= 0.00018921 RMS(Int)= 0.00094615 Iteration 4 RMS(Cart)= 0.00006843 RMS(Int)= 0.00097429 Iteration 5 RMS(Cart)= 0.00002475 RMS(Int)= 0.00098489 Iteration 6 RMS(Cart)= 0.00000895 RMS(Int)= 0.00098877 Iteration 7 RMS(Cart)= 0.00000324 RMS(Int)= 0.00099018 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00099069 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00099088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056056 -0.003054 0.074933 2 8 0 0.077154 0.130166 1.512238 3 6 0 1.278197 0.003277 2.097843 4 8 0 2.339660 0.209665 1.579070 5 1 0 -0.992625 0.041654 -0.205479 6 1 0 0.613302 0.805413 -0.396740 7 1 0 0.489363 -0.960591 -0.212719 8 1 0 1.140191 -0.226529 3.163354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443620 0.000000 3 C 2.363437 1.342214 0.000000 4 O 2.742723 2.264889 1.199344 0.000000 5 H 1.086444 2.025541 3.234718 3.783777 0.000000 6 H 1.089319 2.094662 2.703415 2.690549 1.788550 7 H 1.089669 2.082102 2.624881 2.829065 1.789089 8 H 3.280798 1.995861 1.098712 2.034440 3.996231 6 7 8 6 H 0.000000 7 H 1.779886 0.000000 8 H 3.743899 3.515721 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7128714 6.6060198 5.2167846 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7950667621 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002070 0.001337 0.000105 Rot= 0.999999 -0.000261 0.000227 -0.001450 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140323668 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000957389 0.006489508 -0.000646371 2 8 -0.001362645 -0.014030222 -0.000546644 3 6 0.000065645 0.016350051 0.003815840 4 8 0.000371973 -0.008559366 -0.002578171 5 1 0.000010140 -0.000011754 -0.000026244 6 1 -0.000019787 0.000006558 -0.000021533 7 1 -0.000029161 -0.000027833 0.000014086 8 1 0.000006447 -0.000216943 -0.000010962 ------------------------------------------------------------------- Cartesian Forces: Max 0.016350051 RMS 0.005018461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010328022 RMS 0.002696750 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 26 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.04108 0.09888 0.10172 0.15298 Eigenvalues --- 0.15976 0.16652 0.19154 0.23805 0.27036 Eigenvalues --- 0.33553 0.34754 0.34788 0.34879 0.36188 Eigenvalues --- 0.39555 0.918781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.27642222D-06 EMin= 2.08334462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00290095 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000584 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 0.00007 0.00000 0.00007 0.00007 2.72812 R2 2.05308 -0.00000 0.00000 0.00000 0.00000 2.05308 R3 2.05852 0.00000 0.00000 -0.00003 -0.00003 2.05849 R4 2.05918 0.00001 0.00000 0.00007 0.00007 2.05924 R5 2.53642 0.00022 0.00000 0.00055 0.00055 2.53697 R6 2.26643 -0.00003 0.00000 -0.00014 -0.00014 2.26629 R7 2.07627 0.00003 0.00000 0.00008 0.00008 2.07635 A1 1.84137 0.00003 0.00000 0.00011 0.00011 1.84148 A2 1.93386 0.00004 0.00000 0.00044 0.00044 1.93430 A3 1.91570 -0.00003 0.00000 -0.00039 -0.00039 1.91532 A4 1.92994 -0.00003 0.00000 -0.00013 -0.00013 1.92982 A5 1.93035 -0.00003 0.00000 -0.00045 -0.00045 1.92989 A6 1.91183 0.00002 0.00000 0.00039 0.00039 1.91222 A7 2.02500 0.00015 0.00000 0.00050 0.00050 2.02550 A8 2.19810 0.00013 0.00000 0.00022 0.00021 2.19831 A9 1.90762 -0.00015 0.00000 0.00006 0.00006 1.90768 A10 2.17321 0.00043 0.00000 0.00012 0.00011 2.17333 D1 3.05876 -0.00001 0.00000 0.00436 0.00436 3.06312 D2 -1.13516 -0.00000 0.00000 0.00451 0.00451 -1.13065 D3 0.97858 0.00003 0.00000 0.00503 0.00503 0.98361 D4 0.43633 -0.01033 0.00000 0.00000 0.00000 0.43633 D5 -2.80100 -0.00567 0.00000 0.00449 0.00449 -2.79651 D6 3.03187 0.00531 0.00000 0.00514 0.00514 3.03702 Item Value Threshold Converged? Maximum Force 0.000217 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.007622 0.001800 NO RMS Displacement 0.002901 0.001200 NO Predicted change in Energy=-1.130851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055965 -0.003450 0.074808 2 8 0 0.077099 0.129532 1.512173 3 6 0 1.278507 0.005079 2.098221 4 8 0 2.339730 0.213698 1.580019 5 1 0 -0.992530 0.043668 -0.205911 6 1 0 0.615157 0.803532 -0.397073 7 1 0 0.486602 -0.962347 -0.212463 8 1 0 1.140766 -0.229711 3.162726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443658 0.000000 3 C 2.364082 1.342506 0.000000 4 O 2.743793 2.265213 1.199271 0.000000 5 H 1.086446 2.025658 3.235448 3.784497 0.000000 6 H 1.089306 2.094995 2.702601 2.689042 1.788461 7 H 1.089705 2.081889 2.627220 2.833753 1.788838 8 H 3.280735 1.996188 1.098757 2.034475 3.996674 6 7 8 6 H 0.000000 7 H 1.780151 0.000000 8 H 3.743798 3.515193 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7200044 6.6012234 5.2145687 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7803175349 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000649 -0.000400 0.000161 Rot= 1.000000 -0.000097 0.000074 -0.000793 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140324805 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000966493 0.006445146 -0.000608503 2 8 -0.001219538 -0.013875017 -0.000449793 3 6 -0.000115071 0.015777469 0.003633802 4 8 0.000382789 -0.008350868 -0.002574379 5 1 0.000000627 0.000001452 -0.000002274 6 1 -0.000000386 0.000002063 0.000002094 7 1 -0.000001742 -0.000001253 0.000000586 8 1 -0.000013172 0.000001008 -0.000001534 ------------------------------------------------------------------- Cartesian Forces: Max 0.015777469 RMS 0.004897735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010243424 RMS 0.002673439 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 26 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-06 DEPred=-1.13D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.4853D-01 3.1846D-02 Trust test= 1.01D+00 RLast= 1.06D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.04161 0.09882 0.10176 0.15303 Eigenvalues --- 0.15974 0.16646 0.19159 0.23798 0.27048 Eigenvalues --- 0.33552 0.34753 0.34788 0.34879 0.36170 Eigenvalues --- 0.39561 0.918801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04569961D-03 Quartic linear search produced a step of 0.00278. Iteration 1 RMS(Cart)= 0.00030216 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72812 -0.00000 0.00000 -0.00001 -0.00001 2.72811 R2 2.05308 0.00000 0.00000 -0.00000 -0.00000 2.05308 R3 2.05849 0.00000 -0.00000 -0.00000 -0.00000 2.05849 R4 2.05924 0.00000 0.00000 0.00000 0.00000 2.05925 R5 2.53697 0.00000 0.00000 0.00001 0.00001 2.53698 R6 2.26629 -0.00000 -0.00000 -0.00000 -0.00000 2.26629 R7 2.07635 -0.00000 0.00000 0.00000 0.00000 2.07635 A1 1.84148 0.00000 0.00000 0.00001 0.00001 1.84149 A2 1.93430 -0.00000 0.00000 -0.00001 -0.00001 1.93429 A3 1.91532 0.00000 -0.00000 -0.00001 -0.00002 1.91530 A4 1.92982 -0.00000 -0.00000 -0.00000 -0.00000 1.92982 A5 1.92989 -0.00000 -0.00000 -0.00001 -0.00001 1.92988 A6 1.91222 0.00000 0.00000 0.00002 0.00002 1.91224 A7 2.02550 0.00000 0.00000 0.00002 0.00002 2.02551 A8 2.19831 0.00006 0.00000 -0.00001 -0.00001 2.19830 A9 1.90768 -0.00013 0.00000 -0.00008 -0.00008 1.90760 A10 2.17333 0.00045 0.00000 0.00009 0.00009 2.17342 D1 3.06312 0.00000 0.00001 0.00059 0.00060 3.06372 D2 -1.13065 0.00000 0.00001 0.00059 0.00060 -1.13004 D3 0.98361 0.00000 0.00001 0.00061 0.00062 0.98423 D4 0.43633 -0.01024 0.00000 0.00000 0.00000 0.43633 D5 -2.79651 -0.00581 0.00001 -0.00002 -0.00001 -2.79653 D6 3.03702 0.00505 0.00001 -0.00004 -0.00002 3.03699 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000825 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.468080D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3425 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1993 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.509 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8272 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7396 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5703 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5748 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0523 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9541 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.302 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.5225 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 175.5036 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.7813 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.3566 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 25.0 -DE/DX = -0.0102 ! ! D5 D(1,2,3,8) -160.2284 -DE/DX = -0.0058 ! ! D6 D(2,3,4,8) 174.0082 -DE/DX = 0.0051 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399756 RMS(Int)= 0.00218867 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00218863 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218863 Iteration 1 RMS(Cart)= 0.00144586 RMS(Int)= 0.00079138 Iteration 2 RMS(Cart)= 0.00052287 RMS(Int)= 0.00087797 Iteration 3 RMS(Cart)= 0.00018906 RMS(Int)= 0.00094566 Iteration 4 RMS(Cart)= 0.00006835 RMS(Int)= 0.00097376 Iteration 5 RMS(Cart)= 0.00002471 RMS(Int)= 0.00098434 Iteration 6 RMS(Cart)= 0.00000893 RMS(Int)= 0.00098822 Iteration 7 RMS(Cart)= 0.00000323 RMS(Int)= 0.00098963 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00099014 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00099033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055650 -0.004123 0.074716 2 8 0 0.077947 0.132265 1.511740 3 6 0 1.279113 0.004526 2.097590 4 8 0 2.340103 0.223913 1.583365 5 1 0 -0.992727 0.047051 -0.205733 6 1 0 0.618306 0.799170 -0.399337 7 1 0 0.481823 -0.965669 -0.210361 8 1 0 1.141081 -0.237132 3.160521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443654 0.000000 3 C 2.364097 1.342512 0.000000 4 O 2.747134 2.265145 1.199273 0.000000 5 H 1.086446 2.025664 3.235484 3.786807 0.000000 6 H 1.089306 2.094985 2.702363 2.688236 1.788461 7 H 1.089708 2.081876 2.627468 2.843548 1.788832 8 H 3.279427 1.996294 1.098761 2.034118 3.995693 6 7 8 6 H 0.000000 7 H 1.780168 0.000000 8 H 3.744303 3.511159 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7566173 6.5885631 5.2122596 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7648267334 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002136 0.001332 0.000112 Rot= 0.999999 -0.000269 0.000237 -0.001461 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140039549 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000996342 0.006668246 -0.000678726 2 8 -0.001391240 -0.014407790 -0.000603186 3 6 -0.000010405 0.016754132 0.004097462 4 8 0.000436937 -0.008763346 -0.002768450 5 1 0.000010406 -0.000011159 -0.000027284 6 1 -0.000019219 0.000008320 -0.000020295 7 1 -0.000030925 -0.000028233 0.000013278 8 1 0.000008104 -0.000220170 -0.000012799 ------------------------------------------------------------------- Cartesian Forces: Max 0.016754132 RMS 0.005155890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010623609 RMS 0.002773658 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 27 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.04160 0.09882 0.10177 0.15297 Eigenvalues --- 0.15974 0.16646 0.19159 0.23799 0.27048 Eigenvalues --- 0.33552 0.34753 0.34788 0.34879 0.36170 Eigenvalues --- 0.39561 0.918801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.41129769D-06 EMin= 2.04570549D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355054 RMS(Int)= 0.00000809 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72811 0.00007 0.00000 0.00006 0.00006 2.72817 R2 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R3 2.05849 0.00000 0.00000 -0.00003 -0.00003 2.05846 R4 2.05925 0.00001 0.00000 0.00008 0.00008 2.05933 R5 2.53698 0.00022 0.00000 0.00058 0.00058 2.53756 R6 2.26630 -0.00003 0.00000 -0.00014 -0.00014 2.26615 R7 2.07636 0.00003 0.00000 0.00009 0.00009 2.07644 A1 1.84149 0.00003 0.00000 0.00013 0.00013 1.84162 A2 1.93429 0.00004 0.00000 0.00043 0.00043 1.93473 A3 1.91530 -0.00003 0.00000 -0.00041 -0.00041 1.91489 A4 1.92982 -0.00003 0.00000 -0.00012 -0.00012 1.92969 A5 1.92988 -0.00003 0.00000 -0.00049 -0.00049 1.92939 A6 1.91224 0.00002 0.00000 0.00043 0.00043 1.91267 A7 2.02551 0.00015 0.00000 0.00053 0.00053 2.02604 A8 2.19818 0.00013 0.00000 0.00023 0.00023 2.19841 A9 1.90782 -0.00016 0.00000 0.00007 0.00007 1.90789 A10 2.17265 0.00046 0.00000 0.00012 0.00012 2.17277 D1 3.06372 -0.00001 0.00000 0.00576 0.00576 3.06948 D2 -1.13004 -0.00000 0.00000 0.00593 0.00593 -1.12412 D3 0.98423 0.00003 0.00000 0.00648 0.00648 0.99070 D4 0.45378 -0.01062 0.00000 0.00000 0.00000 0.45379 D5 -2.78664 -0.00583 0.00000 0.00457 0.00457 -2.78207 D6 3.02838 0.00545 0.00000 0.00523 0.00523 3.03361 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.009529 0.001800 NO RMS Displacement 0.003551 0.001200 NO Predicted change in Energy=-1.198006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055548 -0.004676 0.074591 2 8 0 0.077813 0.131115 1.511706 3 6 0 1.279444 0.006486 2.097980 4 8 0 2.340018 0.228955 1.584401 5 1 0 -0.992551 0.049713 -0.206297 6 1 0 0.620775 0.796823 -0.399404 7 1 0 0.478353 -0.967824 -0.210253 8 1 0 1.141895 -0.240593 3.159776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443687 0.000000 3 C 2.364773 1.342820 0.000000 4 O 2.748256 2.265486 1.199197 0.000000 5 H 1.086447 2.025793 3.236282 3.787445 0.000000 6 H 1.089291 2.095308 2.701001 2.685843 1.788375 7 H 1.089749 2.081644 2.630393 2.849362 1.788562 8 H 3.279355 1.996640 1.098807 2.034153 3.996321 6 7 8 6 H 0.000000 7 H 1.780460 0.000000 8 H 3.743736 3.510875 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7642728 6.5835441 5.2099429 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7495035761 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000659 -0.000659 0.000176 Rot= 0.999999 -0.000178 0.000078 -0.001044 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140040755 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000911 0.006625411 -0.000639567 2 8 -0.001233601 -0.014247018 -0.000502312 3 6 -0.000205338 0.016164421 0.003905805 4 8 0.000453429 -0.008547337 -0.002763004 5 1 0.000000632 0.000001731 -0.000002578 6 1 -0.000000480 0.000002377 0.000002450 7 1 -0.000001841 -0.000001243 0.000000828 8 1 -0.000013712 0.000001658 -0.000001622 ------------------------------------------------------------------- Cartesian Forces: Max 0.016164421 RMS 0.005031325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010533929 RMS 0.002749014 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 27 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.21D-06 DEPred=-1.20D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-02 DXNew= 8.4853D-01 3.7950D-02 Trust test= 1.01D+00 RLast= 1.26D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.04234 0.09877 0.10182 0.15302 Eigenvalues --- 0.15972 0.16640 0.19163 0.23790 0.27061 Eigenvalues --- 0.33550 0.34752 0.34788 0.34879 0.36153 Eigenvalues --- 0.39575 0.918811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99565298D-03 Quartic linear search produced a step of 0.00437. Iteration 1 RMS(Cart)= 0.00035586 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72817 -0.00000 0.00000 -0.00001 -0.00001 2.72817 R2 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R3 2.05846 0.00000 -0.00000 -0.00000 -0.00000 2.05846 R4 2.05933 0.00000 0.00000 0.00000 0.00000 2.05933 R5 2.53756 0.00000 0.00000 0.00001 0.00001 2.53757 R6 2.26615 -0.00000 -0.00000 -0.00000 -0.00000 2.26615 R7 2.07644 -0.00000 0.00000 0.00000 0.00000 2.07645 A1 1.84162 0.00000 0.00000 0.00002 0.00002 1.84164 A2 1.93473 -0.00000 0.00000 -0.00001 -0.00001 1.93472 A3 1.91489 0.00000 -0.00000 -0.00002 -0.00002 1.91487 A4 1.92969 -0.00000 -0.00000 -0.00000 -0.00000 1.92969 A5 1.92939 -0.00000 -0.00000 -0.00001 -0.00001 1.92937 A6 1.91267 0.00000 0.00000 0.00003 0.00003 1.91270 A7 2.02604 0.00000 0.00000 0.00002 0.00002 2.02606 A8 2.19841 0.00007 0.00000 -0.00001 -0.00001 2.19840 A9 1.90789 -0.00014 0.00000 -0.00008 -0.00008 1.90780 A10 2.17277 0.00047 0.00000 0.00009 0.00009 2.17286 D1 3.06948 0.00000 0.00003 0.00069 0.00071 3.07019 D2 -1.12412 0.00000 0.00003 0.00069 0.00071 -1.12340 D3 0.99070 0.00000 0.00003 0.00070 0.00073 0.99143 D4 0.45379 -0.01053 0.00000 0.00000 0.00000 0.45379 D5 -2.78207 -0.00597 0.00002 -0.00003 -0.00001 -2.78208 D6 3.03361 0.00520 0.00002 -0.00005 -0.00003 3.03359 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000356 0.001200 YES Predicted change in Energy=-7.724828D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1992 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.5173 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8516 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7151 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5634 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5459 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5881 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0836 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9595 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.314 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.4904 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 175.868 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.4072 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.7632 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 26.0 -DE/DX = -0.0105 ! ! D5 D(1,2,3,8) -159.4008 -DE/DX = -0.006 ! ! D6 D(2,3,4,8) 173.8133 -DE/DX = 0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399808 RMS(Int)= 0.00218832 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00218829 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218829 Iteration 1 RMS(Cart)= 0.00144559 RMS(Int)= 0.00079100 Iteration 2 RMS(Cart)= 0.00052260 RMS(Int)= 0.00087754 Iteration 3 RMS(Cart)= 0.00018890 RMS(Int)= 0.00094516 Iteration 4 RMS(Cart)= 0.00006827 RMS(Int)= 0.00097323 Iteration 5 RMS(Cart)= 0.00002468 RMS(Int)= 0.00098379 Iteration 6 RMS(Cart)= 0.00000892 RMS(Int)= 0.00098766 Iteration 7 RMS(Cart)= 0.00000322 RMS(Int)= 0.00098906 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00098957 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055225 -0.005362 0.074495 2 8 0 0.078675 0.133803 1.511263 3 6 0 1.280078 0.005953 2.097324 4 8 0 2.340341 0.239205 1.587896 5 1 0 -0.992722 0.053132 -0.206140 6 1 0 0.623924 0.792400 -0.401647 7 1 0 0.473502 -0.971131 -0.208157 8 1 0 1.142274 -0.247999 3.157466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443683 0.000000 3 C 2.364790 1.342826 0.000000 4 O 2.751718 2.265417 1.199199 0.000000 5 H 1.086448 2.025802 3.236324 3.789788 0.000000 6 H 1.089290 2.095297 2.700720 2.685217 1.788374 7 H 1.089751 2.081628 2.630684 2.859337 1.788556 8 H 3.277997 1.996748 1.098810 2.033785 3.995339 6 7 8 6 H 0.000000 7 H 1.780479 0.000000 8 H 3.744115 3.506793 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8025240 6.5704775 5.2075406 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7335217109 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002200 0.001328 0.000120 Rot= 0.999999 -0.000277 0.000247 -0.001474 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139747754 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001029305 0.006837738 -0.000708802 2 8 -0.001406089 -0.014763229 -0.000664971 3 6 -0.000103500 0.017127236 0.004386495 4 8 0.000510790 -0.008949564 -0.002963076 5 1 0.000010668 -0.000010464 -0.000028329 6 1 -0.000018566 0.000010221 -0.000018977 7 1 -0.000032602 -0.000028573 0.000012492 8 1 0.000009993 -0.000223364 -0.000014832 ------------------------------------------------------------------- Cartesian Forces: Max 0.017127236 RMS 0.005285485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010903810 RMS 0.002846529 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 28 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.04234 0.09877 0.10182 0.15296 Eigenvalues --- 0.15972 0.16640 0.19163 0.23790 0.27061 Eigenvalues --- 0.33550 0.34752 0.34788 0.34879 0.36153 Eigenvalues --- 0.39575 0.918811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.56486299D-06 EMin= 1.99565946D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00428067 RMS(Int)= 0.00001088 Iteration 2 RMS(Cart)= 0.00001103 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72817 0.00007 0.00000 0.00005 0.00005 2.72822 R2 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R3 2.05846 0.00001 0.00000 -0.00003 -0.00003 2.05843 R4 2.05933 0.00001 0.00000 0.00008 0.00008 2.05942 R5 2.53757 0.00023 0.00000 0.00061 0.00061 2.53819 R6 2.26616 -0.00003 0.00000 -0.00015 -0.00015 2.26601 R7 2.07645 0.00004 0.00000 0.00009 0.00009 2.07654 A1 1.84164 0.00003 0.00000 0.00016 0.00016 1.84180 A2 1.93472 0.00004 0.00000 0.00042 0.00042 1.93514 A3 1.91487 -0.00003 0.00000 -0.00044 -0.00044 1.91443 A4 1.92969 -0.00003 0.00000 -0.00012 -0.00012 1.92958 A5 1.92937 -0.00004 0.00000 -0.00053 -0.00053 1.92885 A6 1.91270 0.00002 0.00000 0.00048 0.00048 1.91318 A7 2.02606 0.00016 0.00000 0.00056 0.00056 2.02662 A8 2.19828 0.00013 0.00000 0.00024 0.00024 2.19851 A9 1.90803 -0.00016 0.00000 0.00008 0.00007 1.90811 A10 2.17207 0.00049 0.00000 0.00012 0.00012 2.17219 D1 3.07019 -0.00001 0.00000 0.00728 0.00728 3.07747 D2 -1.12340 -0.00000 0.00000 0.00746 0.00746 -1.11594 D3 0.99143 0.00003 0.00000 0.00804 0.00804 0.99948 D4 0.47124 -0.01090 0.00000 0.00000 0.00000 0.47124 D5 -2.77220 -0.00598 0.00000 0.00465 0.00465 -2.76755 D6 3.02498 0.00559 0.00000 0.00533 0.00533 3.03030 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011588 0.001800 NO RMS Displacement 0.004281 0.001200 NO Predicted change in Energy=-1.274508D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055111 -0.006086 0.074370 2 8 0 0.078457 0.132093 1.511264 3 6 0 1.280430 0.008082 2.097727 4 8 0 2.340065 0.245337 1.589032 5 1 0 -0.992444 0.056502 -0.206847 6 1 0 0.627055 0.789537 -0.401423 7 1 0 0.469256 -0.973706 -0.208211 8 1 0 1.143367 -0.251759 3.156588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443712 0.000000 3 C 2.365498 1.343152 0.000000 4 O 2.752895 2.265776 1.199119 0.000000 5 H 1.086449 2.025944 3.237184 3.790311 0.000000 6 H 1.089273 2.095606 2.698763 2.681877 1.788289 7 H 1.089796 2.081372 2.634248 2.866369 1.788266 8 H 3.277914 1.997114 1.098858 2.033820 3.996174 6 7 8 6 H 0.000000 7 H 1.780803 0.000000 8 H 3.743036 3.506779 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8107541 6.5652279 5.2051198 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7176345268 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000666 -0.000941 0.000192 Rot= 0.999999 -0.000265 0.000082 -0.001315 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139749039 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001028561 0.006796450 -0.000668385 2 8 -0.001232785 -0.014596163 -0.000560104 3 6 -0.000313208 0.016518945 0.004184779 4 8 0.000533523 -0.008725235 -0.002955594 5 1 0.000000627 0.000002044 -0.000002951 6 1 -0.000000573 0.000002727 0.000002848 7 1 -0.000001888 -0.000001189 0.000001109 8 1 -0.000014257 0.000002421 -0.000001701 ------------------------------------------------------------------- Cartesian Forces: Max 0.016518945 RMS 0.005156768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010808365 RMS 0.002820375 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 28 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-06 DEPred=-1.27D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 8.4853D-01 4.5015D-02 Trust test= 1.01D+00 RLast= 1.50D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.04330 0.09872 0.10188 0.15301 Eigenvalues --- 0.15968 0.16633 0.19166 0.23780 0.27074 Eigenvalues --- 0.33548 0.34751 0.34788 0.34879 0.36138 Eigenvalues --- 0.39600 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93392683D-03 Quartic linear search produced a step of 0.00606. Iteration 1 RMS(Cart)= 0.00041087 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72822 -0.00000 0.00000 -0.00001 -0.00001 2.72821 R2 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R3 2.05843 0.00000 -0.00000 -0.00000 -0.00000 2.05843 R4 2.05942 -0.00000 0.00000 0.00000 0.00000 2.05942 R5 2.53819 0.00000 0.00000 0.00001 0.00001 2.53820 R6 2.26601 -0.00000 -0.00000 -0.00000 -0.00000 2.26601 R7 2.07654 -0.00000 0.00000 0.00000 0.00000 2.07654 A1 1.84180 0.00000 0.00000 0.00002 0.00002 1.84182 A2 1.93514 -0.00001 0.00000 -0.00002 -0.00001 1.93513 A3 1.91443 -0.00000 -0.00000 -0.00002 -0.00002 1.91440 A4 1.92958 -0.00000 -0.00000 -0.00000 -0.00000 1.92958 A5 1.92885 -0.00000 -0.00000 -0.00001 -0.00001 1.92883 A6 1.91318 0.00000 0.00000 0.00003 0.00003 1.91321 A7 2.02662 0.00000 0.00000 0.00002 0.00003 2.02665 A8 2.19851 0.00007 0.00000 -0.00001 -0.00001 2.19850 A9 1.90811 -0.00015 0.00000 -0.00009 -0.00009 1.90802 A10 2.17219 0.00050 0.00000 0.00010 0.00010 2.17229 D1 3.07747 0.00000 0.00004 0.00078 0.00082 3.07829 D2 -1.11594 0.00000 0.00005 0.00078 0.00082 -1.11512 D3 0.99948 0.00000 0.00005 0.00079 0.00084 1.00032 D4 0.47124 -0.01081 0.00000 0.00000 0.00000 0.47124 D5 -2.76755 -0.00612 0.00003 -0.00004 -0.00002 -2.76757 D6 3.03030 0.00533 0.00003 -0.00006 -0.00003 3.03027 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001114 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-1.367086D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1991 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.5273 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8753 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6886 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5567 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5148 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6171 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1169 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9654 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3264 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.4573 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 176.3259 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -63.9387 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 57.2658 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 27.0 -DE/DX = -0.0108 ! ! D5 D(1,2,3,8) -158.5689 -DE/DX = -0.0061 ! ! D6 D(2,3,4,8) 173.6236 -DE/DX = 0.0053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399860 RMS(Int)= 0.00218797 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00218793 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218793 Iteration 1 RMS(Cart)= 0.00144531 RMS(Int)= 0.00079061 Iteration 2 RMS(Cart)= 0.00052233 RMS(Int)= 0.00087709 Iteration 3 RMS(Cart)= 0.00018874 RMS(Int)= 0.00094465 Iteration 4 RMS(Cart)= 0.00006819 RMS(Int)= 0.00097268 Iteration 5 RMS(Cart)= 0.00002464 RMS(Int)= 0.00098322 Iteration 6 RMS(Cart)= 0.00000890 RMS(Int)= 0.00098708 Iteration 7 RMS(Cart)= 0.00000322 RMS(Int)= 0.00098848 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00098899 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054778 -0.006786 0.074269 2 8 0 0.079330 0.134736 1.510814 3 6 0 1.281093 0.007570 2.097046 4 8 0 2.340327 0.255621 1.592678 5 1 0 -0.992583 0.059954 -0.206717 6 1 0 0.630202 0.785049 -0.403642 7 1 0 0.464333 -0.976997 -0.206119 8 1 0 1.143817 -0.259147 3.154171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443707 0.000000 3 C 2.365519 1.343158 0.000000 4 O 2.756475 2.265706 1.199122 0.000000 5 H 1.086449 2.025956 3.237231 3.792676 0.000000 6 H 1.089273 2.095593 2.698439 2.681439 1.788288 7 H 1.089799 2.081354 2.634584 2.876520 1.788260 8 H 3.276506 1.997223 1.098861 2.033441 3.995197 6 7 8 6 H 0.000000 7 H 1.780824 0.000000 8 H 3.743285 3.502650 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8506697 6.5517648 5.2026239 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7011741112 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002261 0.001325 0.000129 Rot= 0.999999 -0.000287 0.000258 -0.001487 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139448740 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055339 0.006997578 -0.000736148 2 8 -0.001405449 -0.015095353 -0.000732348 3 6 -0.000215102 0.017467358 0.004682425 4 8 0.000594126 -0.009116837 -0.003161611 5 1 0.000010926 -0.000009663 -0.000029375 6 1 -0.000017813 0.000012254 -0.000017595 7 1 -0.000034162 -0.000028830 0.000011719 8 1 0.000012135 -0.000226507 -0.000017068 ------------------------------------------------------------------- Cartesian Forces: Max 0.017467358 RMS 0.005406802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011167682 RMS 0.002915118 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 29 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.04329 0.09873 0.10188 0.15295 Eigenvalues --- 0.15968 0.16633 0.19167 0.23780 0.27075 Eigenvalues --- 0.33548 0.34751 0.34788 0.34879 0.36138 Eigenvalues --- 0.39600 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.73758862D-06 EMin= 1.93393372D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00508331 RMS(Int)= 0.00001460 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72821 0.00007 0.00000 0.00004 0.00004 2.72825 R2 2.05309 -0.00000 0.00000 0.00000 0.00000 2.05309 R3 2.05843 0.00001 0.00000 -0.00004 -0.00004 2.05839 R4 2.05942 0.00001 0.00000 0.00009 0.00009 2.05952 R5 2.53820 0.00024 0.00000 0.00065 0.00065 2.53885 R6 2.26601 -0.00003 0.00000 -0.00016 -0.00016 2.26585 R7 2.07655 0.00004 0.00000 0.00009 0.00009 2.07664 A1 1.84182 0.00003 0.00000 0.00019 0.00019 1.84201 A2 1.93513 0.00003 0.00000 0.00041 0.00041 1.93553 A3 1.91440 -0.00003 0.00000 -0.00048 -0.00048 1.91393 A4 1.92958 -0.00003 0.00000 -0.00011 -0.00011 1.92946 A5 1.92883 -0.00004 0.00000 -0.00056 -0.00056 1.92827 A6 1.91321 0.00003 0.00000 0.00053 0.00053 1.91374 A7 2.02665 0.00016 0.00000 0.00059 0.00059 2.02724 A8 2.19837 0.00014 0.00000 0.00025 0.00025 2.19862 A9 1.90825 -0.00017 0.00000 0.00009 0.00008 1.90833 A10 2.17147 0.00052 0.00000 0.00013 0.00012 2.17160 D1 3.07829 -0.00000 0.00000 0.00892 0.00892 3.08721 D2 -1.11512 0.00000 0.00000 0.00912 0.00912 -1.10600 D3 1.00032 0.00003 0.00000 0.00973 0.00973 1.01005 D4 0.48869 -0.01117 0.00000 0.00000 0.00000 0.48869 D5 -2.75769 -0.00613 0.00000 0.00474 0.00474 -2.75295 D6 3.02166 0.00573 0.00000 0.00542 0.00542 3.02709 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.013789 0.001800 NO RMS Displacement 0.005084 0.001200 NO Predicted change in Energy=-1.360592D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054653 -0.007694 0.074144 2 8 0 0.079022 0.132422 1.510853 3 6 0 1.281464 0.009879 2.097463 4 8 0 2.339819 0.262918 1.593927 5 1 0 -0.992178 0.064088 -0.207579 6 1 0 0.634041 0.781620 -0.403103 7 1 0 0.459246 -0.980010 -0.206348 8 1 0 1.145230 -0.263224 3.153142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443730 0.000000 3 C 2.366261 1.343500 0.000000 4 O 2.757708 2.266083 1.199039 0.000000 5 H 1.086450 2.026116 3.238148 3.793041 0.000000 6 H 1.089253 2.095884 2.695843 2.677099 1.788203 7 H 1.089849 2.081070 2.638838 2.884860 1.787952 8 H 3.276413 1.997611 1.098910 2.033476 3.996260 6 7 8 6 H 0.000000 7 H 1.781181 0.000000 8 H 3.741643 3.502931 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8595294 6.5462781 5.2000961 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6847415540 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000671 -0.001244 0.000209 Rot= 0.999999 -0.000360 0.000086 -0.001606 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139450114 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001048507 0.006957855 -0.000694533 2 8 -0.001215432 -0.014921232 -0.000623493 3 6 -0.000439955 0.016839067 0.004470140 4 8 0.000623601 -0.008883377 -0.003151640 5 1 0.000000611 0.000002385 -0.000003401 6 1 -0.000000664 0.000003107 0.000003273 7 1 -0.000001862 -0.000001075 0.000001421 8 1 -0.000014806 0.000003270 -0.000001768 ------------------------------------------------------------------- Cartesian Forces: Max 0.016839067 RMS 0.005273633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011065780 RMS 0.002887275 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 29 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.37D-06 DEPred=-1.36D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2927D-02 Trust test= 1.01D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.04447 0.09869 0.10196 0.15301 Eigenvalues --- 0.15963 0.16625 0.19169 0.23768 0.27087 Eigenvalues --- 0.33546 0.34750 0.34788 0.34879 0.36127 Eigenvalues --- 0.39636 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.86273123D-03 Quartic linear search produced a step of 0.00771. Iteration 1 RMS(Cart)= 0.00046205 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.00000 0.00000 -0.00001 -0.00001 2.72825 R2 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R3 2.05839 0.00000 -0.00000 -0.00000 -0.00000 2.05839 R4 2.05952 -0.00000 0.00000 0.00000 0.00000 2.05952 R5 2.53885 0.00000 0.00000 0.00001 0.00001 2.53886 R6 2.26585 -0.00000 -0.00000 0.00000 -0.00000 2.26585 R7 2.07664 -0.00000 0.00000 0.00000 0.00000 2.07664 A1 1.84201 0.00000 0.00000 0.00003 0.00003 1.84203 A2 1.93553 -0.00001 0.00000 -0.00002 -0.00002 1.93552 A3 1.91393 -0.00000 -0.00000 -0.00002 -0.00003 1.91390 A4 1.92946 -0.00000 -0.00000 -0.00000 -0.00000 1.92946 A5 1.92827 0.00000 -0.00000 -0.00001 -0.00001 1.92825 A6 1.91374 0.00000 0.00000 0.00003 0.00003 1.91377 A7 2.02724 0.00000 0.00000 0.00003 0.00003 2.02727 A8 2.19862 0.00007 0.00000 -0.00001 -0.00001 2.19861 A9 1.90833 -0.00016 0.00000 -0.00009 -0.00009 1.90824 A10 2.17160 0.00053 0.00000 0.00010 0.00010 2.17170 D1 3.08721 0.00000 0.00007 0.00086 0.00092 3.08814 D2 -1.10600 0.00000 0.00007 0.00086 0.00093 -1.10507 D3 1.01005 0.00000 0.00008 0.00087 0.00094 1.01099 D4 0.48869 -0.01107 0.00000 0.00000 0.00000 0.48869 D5 -2.75295 -0.00626 0.00004 -0.00006 -0.00002 -2.75297 D6 3.02709 0.00545 0.00004 -0.00007 -0.00003 3.02705 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001247 0.001800 YES RMS Displacement 0.000462 0.001200 YES Predicted change in Energy=-1.980682D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3435 -DE/DX = 0.0 ! ! R6 R(3,4) 1.199 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.5392 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.898 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6598 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5501 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4817 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6492 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1524 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9716 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3394 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.4233 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 176.8842 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -63.369 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 57.8714 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 28.0 -DE/DX = -0.0111 ! ! D5 D(1,2,3,8) -157.7325 -DE/DX = -0.0063 ! ! D6 D(2,3,4,8) 173.4393 -DE/DX = 0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399912 RMS(Int)= 0.00218760 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00218757 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218757 Iteration 1 RMS(Cart)= 0.00144502 RMS(Int)= 0.00079021 Iteration 2 RMS(Cart)= 0.00052205 RMS(Int)= 0.00087664 Iteration 3 RMS(Cart)= 0.00018857 RMS(Int)= 0.00094413 Iteration 4 RMS(Cart)= 0.00006811 RMS(Int)= 0.00097211 Iteration 5 RMS(Cart)= 0.00002460 RMS(Int)= 0.00098264 Iteration 6 RMS(Cart)= 0.00000889 RMS(Int)= 0.00098649 Iteration 7 RMS(Cart)= 0.00000321 RMS(Int)= 0.00098789 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00098840 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054311 -0.008407 0.074039 2 8 0 0.079905 0.135023 1.510394 3 6 0 1.282155 0.009388 2.096757 4 8 0 2.340011 0.273227 1.597727 5 1 0 -0.992280 0.067570 -0.207477 6 1 0 0.637182 0.777066 -0.405300 7 1 0 0.454254 -0.983278 -0.204257 8 1 0 1.145758 -0.270589 3.150616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443726 0.000000 3 C 2.366286 1.343507 0.000000 4 O 2.761407 2.266011 1.199041 0.000000 5 H 1.086451 2.026132 3.238200 3.795421 0.000000 6 H 1.089253 2.095868 2.695480 2.676864 1.788201 7 H 1.089851 2.081048 2.639218 2.895173 1.787946 8 H 3.274954 1.997722 1.098913 2.033087 3.995291 6 7 8 6 H 0.000000 7 H 1.781205 0.000000 8 H 3.741761 3.498753 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9011332 6.5324302 5.1975073 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6678187754 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002318 0.001327 0.000138 Rot= 0.999999 -0.000296 0.000268 -0.001498 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139142989 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001073560 0.007147379 -0.000760340 2 8 -0.001387756 -0.015402985 -0.000805595 3 6 -0.000346413 0.017772555 0.004984641 4 8 0.000687389 -0.009264021 -0.003363550 5 1 0.000011179 -0.000008760 -0.000030411 6 1 -0.000016951 0.000014409 -0.000016174 7 1 -0.000035559 -0.000028978 0.000010944 8 1 0.000014552 -0.000229600 -0.000019515 ------------------------------------------------------------------- Cartesian Forces: Max 0.017772555 RMS 0.005519429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011414345 RMS 0.002979197 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 30 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.04446 0.09869 0.10196 0.15294 Eigenvalues --- 0.15963 0.16626 0.19169 0.23769 0.27088 Eigenvalues --- 0.33546 0.34750 0.34788 0.34879 0.36127 Eigenvalues --- 0.39636 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.92835387D-06 EMin= 1.86273847D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00594464 RMS(Int)= 0.00001935 Iteration 2 RMS(Cart)= 0.00002034 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 0.00007 0.00000 0.00003 0.00003 2.72828 R2 2.05310 -0.00000 0.00000 0.00000 0.00000 2.05310 R3 2.05839 0.00001 0.00000 -0.00004 -0.00004 2.05835 R4 2.05952 0.00001 0.00000 0.00010 0.00010 2.05962 R5 2.53886 0.00024 0.00000 0.00068 0.00068 2.53954 R6 2.26586 -0.00003 0.00000 -0.00016 -0.00016 2.26570 R7 2.07665 0.00004 0.00000 0.00010 0.00010 2.07674 A1 1.84203 0.00004 0.00000 0.00022 0.00022 1.84226 A2 1.93552 0.00003 0.00000 0.00039 0.00039 1.93590 A3 1.91390 -0.00003 0.00000 -0.00052 -0.00052 1.91338 A4 1.92946 -0.00003 0.00000 -0.00011 -0.00011 1.92935 A5 1.92825 -0.00004 0.00000 -0.00060 -0.00060 1.92766 A6 1.91377 0.00003 0.00000 0.00059 0.00059 1.91436 A7 2.02727 0.00016 0.00000 0.00063 0.00063 2.02790 A8 2.19848 0.00014 0.00000 0.00026 0.00025 2.19873 A9 1.90848 -0.00017 0.00000 0.00009 0.00009 1.90857 A10 2.17086 0.00055 0.00000 0.00013 0.00013 2.17099 D1 3.08814 -0.00000 0.00000 0.01067 0.01067 3.09880 D2 -1.10507 0.00000 0.00000 0.01087 0.01087 -1.09420 D3 1.01099 0.00004 0.00000 0.01151 0.01151 1.02250 D4 0.50614 -0.01141 0.00000 0.00000 0.00000 0.50615 D5 -2.74310 -0.00626 0.00000 0.00483 0.00483 -2.73827 D6 3.01845 0.00585 0.00000 0.00552 0.00552 3.02397 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.016101 0.001800 NO RMS Displacement 0.005946 0.001200 NO Predicted change in Energy=-1.455702D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054175 -0.009510 0.073914 2 8 0 0.079506 0.132070 1.510474 3 6 0 1.282544 0.011886 2.097189 4 8 0 2.339227 0.281747 1.599104 5 1 0 -0.991718 0.072516 -0.208502 6 1 0 0.641762 0.773024 -0.404424 7 1 0 0.448268 -0.986736 -0.204675 8 1 0 1.147532 -0.274998 3.149420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443742 0.000000 3 C 2.367063 1.343867 0.000000 4 O 2.762698 2.266406 1.198955 0.000000 5 H 1.086453 2.026314 3.239160 3.795578 0.000000 6 H 1.089231 2.096136 2.692210 2.671491 1.788114 7 H 1.089905 2.080733 2.644209 2.904891 1.787621 8 H 3.274851 1.998131 1.098964 2.033121 3.996598 6 7 8 6 H 0.000000 7 H 1.781599 0.000000 8 H 3.739513 3.499356 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9106750 6.5267036 5.1948715 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6508745456 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000672 -0.001565 0.000228 Rot= 0.999998 -0.000460 0.000091 -0.001913 Ang= -0.23 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139144461 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001059954 0.007109268 -0.000717642 2 8 -0.001180228 -0.015221092 -0.000692680 3 6 -0.000586428 0.017123026 0.004761186 4 8 0.000723958 -0.009020688 -0.003350552 5 1 0.000000579 0.000002735 -0.000003922 6 1 -0.000000747 0.000003496 0.000003690 7 1 -0.000001737 -0.000000884 0.000001748 8 1 -0.000015351 0.000004139 -0.000001827 ------------------------------------------------------------------- Cartesian Forces: Max 0.017123026 RMS 0.005381561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011305343 RMS 0.002949501 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 30 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.47D-06 DEPred=-1.46D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1515D-02 Trust test= 1.01D+00 RLast= 2.05D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.04581 0.09866 0.10205 0.15300 Eigenvalues --- 0.15957 0.16618 0.19170 0.23756 0.27100 Eigenvalues --- 0.33544 0.34749 0.34788 0.34879 0.36122 Eigenvalues --- 0.39682 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01666135D-08 EMin= 1.78578592D-03 Quartic linear search produced a step of 0.00909. Iteration 1 RMS(Cart)= 0.00050264 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72828 -0.00000 0.00000 -0.00001 -0.00001 2.72827 R2 2.05310 0.00000 0.00000 0.00000 0.00000 2.05310 R3 2.05835 0.00000 -0.00000 -0.00000 -0.00000 2.05835 R4 2.05962 -0.00000 0.00000 0.00000 0.00000 2.05963 R5 2.53954 0.00000 0.00001 0.00001 0.00001 2.53955 R6 2.26570 -0.00000 -0.00000 0.00000 -0.00000 2.26570 R7 2.07674 -0.00000 0.00000 0.00000 0.00000 2.07674 A1 1.84226 0.00001 0.00000 0.00003 0.00003 1.84229 A2 1.93590 -0.00001 0.00000 -0.00002 -0.00002 1.93588 A3 1.91338 -0.00000 -0.00000 -0.00003 -0.00003 1.91335 A4 1.92935 -0.00000 -0.00000 -0.00000 -0.00001 1.92934 A5 1.92766 0.00000 -0.00001 -0.00001 -0.00001 1.92765 A6 1.91436 0.00000 0.00001 0.00003 0.00004 1.91440 A7 2.02790 0.00000 0.00001 0.00003 0.00004 2.02794 A8 2.19873 0.00008 0.00000 -0.00001 -0.00001 2.19872 A9 1.90857 -0.00016 0.00000 -0.00010 -0.00010 1.90847 A10 2.17099 0.00055 0.00000 0.00010 0.00010 2.17109 D1 3.09880 0.00000 0.00010 0.00091 0.00101 3.09981 D2 -1.09420 0.00000 0.00010 0.00091 0.00101 -1.09319 D3 1.02250 0.00000 0.00010 0.00092 0.00102 1.02352 D4 0.50615 -0.01131 0.00000 0.00000 0.00000 0.50615 D5 -2.73827 -0.00640 0.00004 -0.00006 -0.00002 -2.73829 D6 3.02397 0.00557 0.00005 -0.00009 -0.00004 3.02393 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001351 0.001800 YES RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-2.520701D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R6 R(3,4) 1.199 -DE/DX = 0.0 ! ! R7 R(3,8) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.5535 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9191 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6285 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5434 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4467 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6847 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1902 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9781 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.353 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.3884 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 177.5483 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -62.6929 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.5849 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 29.0 -DE/DX = -0.0113 ! ! D5 D(1,2,3,8) -156.8915 -DE/DX = -0.0064 ! ! D6 D(2,3,4,8) 173.2605 -DE/DX = 0.0056 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399963 RMS(Int)= 0.00218723 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00218719 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218719 Iteration 1 RMS(Cart)= 0.00144471 RMS(Int)= 0.00078980 Iteration 2 RMS(Cart)= 0.00052176 RMS(Int)= 0.00087617 Iteration 3 RMS(Cart)= 0.00018840 RMS(Int)= 0.00094359 Iteration 4 RMS(Cart)= 0.00006802 RMS(Int)= 0.00097154 Iteration 5 RMS(Cart)= 0.00002456 RMS(Int)= 0.00098205 Iteration 6 RMS(Cart)= 0.00000887 RMS(Int)= 0.00098589 Iteration 7 RMS(Cart)= 0.00000320 RMS(Int)= 0.00098729 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00098779 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053825 -0.010234 0.073804 2 8 0 0.080398 0.134638 1.510009 3 6 0 1.283265 0.011415 2.096459 4 8 0 2.339340 0.292060 1.603060 5 1 0 -0.991777 0.076015 -0.208432 6 1 0 0.644885 0.768407 -0.406601 7 1 0 0.443219 -0.989970 -0.202581 8 1 0 1.148142 -0.282332 3.146783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443737 0.000000 3 C 2.367091 1.343874 0.000000 4 O 2.766511 2.266332 1.198958 0.000000 5 H 1.086454 2.026335 3.239215 3.797963 0.000000 6 H 1.089231 2.096116 2.691816 2.671483 1.788112 7 H 1.089908 2.080708 2.644624 2.915341 1.787617 8 H 3.273342 1.998243 1.098967 2.032723 3.995640 6 7 8 6 H 0.000000 7 H 1.781623 0.000000 8 H 3.739500 3.495127 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9539856 6.5124854 5.1921914 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6335106950 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002371 0.001336 0.000148 Rot= 0.999999 -0.000304 0.000279 -0.001505 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138831004 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083248 0.007286813 -0.000781012 2 8 -0.001351834 -0.015685049 -0.000884863 3 6 -0.000498150 0.018041129 0.005292394 4 8 0.000790758 -0.009390117 -0.003568304 5 1 0.000011428 -0.000007770 -0.000031420 6 1 -0.000015970 0.000016665 -0.000014752 7 1 -0.000036748 -0.000028991 0.000010142 8 1 0.000017267 -0.000232682 -0.000022183 ------------------------------------------------------------------- Cartesian Forces: Max 0.018041129 RMS 0.005623032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011643066 RMS 0.003038576 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 31 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00179 0.04581 0.09866 0.10205 0.15292 Eigenvalues --- 0.15957 0.16618 0.19170 0.23756 0.27101 Eigenvalues --- 0.33544 0.34749 0.34788 0.34879 0.36122 Eigenvalues --- 0.39682 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.13379979D-06 EMin= 1.78579362D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00684152 RMS(Int)= 0.00002512 Iteration 2 RMS(Cart)= 0.00002673 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72827 0.00006 0.00000 0.00002 0.00002 2.72828 R2 2.05310 -0.00000 0.00000 0.00000 0.00000 2.05310 R3 2.05835 0.00001 0.00000 -0.00004 -0.00004 2.05830 R4 2.05963 0.00001 0.00000 0.00011 0.00011 2.05974 R5 2.53955 0.00025 0.00000 0.00071 0.00071 2.54027 R6 2.26570 -0.00003 0.00000 -0.00017 -0.00017 2.26553 R7 2.07675 0.00004 0.00000 0.00010 0.00010 2.07684 A1 1.84229 0.00004 0.00000 0.00027 0.00027 1.84256 A2 1.93588 0.00002 0.00000 0.00036 0.00036 1.93624 A3 1.91335 -0.00002 0.00000 -0.00056 -0.00056 1.91278 A4 1.92934 -0.00003 0.00000 -0.00012 -0.00012 1.92922 A5 1.92765 -0.00004 0.00000 -0.00062 -0.00063 1.92702 A6 1.91440 0.00003 0.00000 0.00064 0.00064 1.91504 A7 2.02794 0.00016 0.00000 0.00067 0.00067 2.02861 A8 2.19859 0.00014 0.00000 0.00026 0.00026 2.19885 A9 1.90872 -0.00018 0.00000 0.00010 0.00010 1.90882 A10 2.17023 0.00057 0.00000 0.00014 0.00013 2.17036 D1 3.09981 0.00000 0.00000 0.01247 0.01247 3.11228 D2 -1.09319 0.00000 0.00000 0.01268 0.01268 -1.08051 D3 1.02352 0.00004 0.00000 0.01335 0.01335 1.03687 D4 0.52360 -0.01164 0.00000 0.00000 0.00000 0.52360 D5 -2.72843 -0.00638 0.00000 0.00492 0.00492 -2.72351 D6 3.01533 0.00597 0.00000 0.00562 0.00562 3.02095 Item Value Threshold Converged? Maximum Force 0.000249 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.018462 0.001800 NO RMS Displacement 0.006843 0.001200 NO Predicted change in Energy=-1.558162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053679 -0.011539 0.073680 2 8 0 0.079910 0.131025 1.510130 3 6 0 1.283667 0.014106 2.096906 4 8 0 2.338235 0.301830 1.604577 5 1 0 -0.991029 0.081801 -0.209623 6 1 0 0.650220 0.763715 -0.405374 7 1 0 0.436299 -0.993865 -0.203199 8 1 0 1.150316 -0.287074 3.145404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443746 0.000000 3 C 2.367905 1.344250 0.000000 4 O 2.767859 2.266743 1.198868 0.000000 5 H 1.086456 2.026544 3.240201 3.797859 0.000000 6 H 1.089208 2.096356 2.687857 2.665077 1.788022 7 H 1.089965 2.080358 2.650381 2.926472 1.787278 8 H 3.273228 1.998674 1.099018 2.032758 3.997203 6 7 8 6 H 0.000000 7 H 1.782056 0.000000 8 H 3.736613 3.496072 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9642505 6.5065239 5.1894501 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6161108211 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000669 -0.001896 0.000248 Rot= 0.999997 -0.000564 0.000095 -0.002228 Ang= -0.26 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138832579 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001062392 0.007250425 -0.000737436 2 8 -0.001126468 -0.015494822 -0.000767678 3 6 -0.000752805 0.017369499 0.005057047 4 8 0.000834538 -0.009136343 -0.003551648 5 1 0.000000529 0.000003067 -0.000004496 6 1 -0.000000816 0.000003864 0.000004043 7 1 -0.000001494 -0.000000604 0.000002059 8 1 -0.000015875 0.000004913 -0.000001890 ------------------------------------------------------------------- Cartesian Forces: Max 0.017369499 RMS 0.005480316 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011526453 RMS 0.003006894 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 31 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.58D-06 DEPred=-1.56D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-02 DXNew= 8.4853D-01 7.0520D-02 Trust test= 1.01D+00 RLast= 2.35D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.04727 0.09864 0.10215 0.15299 Eigenvalues --- 0.15949 0.16610 0.19170 0.23743 0.27113 Eigenvalues --- 0.33541 0.34748 0.34788 0.34880 0.36123 Eigenvalues --- 0.39735 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10715844D-08 EMin= 1.70788865D-03 Quartic linear search produced a step of 0.00996. Iteration 1 RMS(Cart)= 0.00052479 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72828 -0.00000 0.00000 -0.00001 -0.00001 2.72827 R2 2.05310 0.00000 0.00000 0.00000 0.00000 2.05311 R3 2.05830 0.00000 -0.00000 -0.00000 -0.00000 2.05830 R4 2.05974 -0.00000 0.00000 0.00000 0.00000 2.05974 R5 2.54027 -0.00000 0.00001 0.00001 0.00001 2.54028 R6 2.26553 0.00000 -0.00000 0.00000 -0.00000 2.26553 R7 2.07684 -0.00000 0.00000 0.00000 0.00000 2.07685 A1 1.84256 0.00001 0.00000 0.00004 0.00004 1.84260 A2 1.93624 -0.00001 0.00000 -0.00003 -0.00003 1.93621 A3 1.91278 -0.00000 -0.00001 -0.00003 -0.00004 1.91275 A4 1.92922 -0.00000 -0.00000 -0.00001 -0.00001 1.92922 A5 1.92702 0.00000 -0.00001 -0.00000 -0.00001 1.92701 A6 1.91504 0.00000 0.00001 0.00003 0.00004 1.91508 A7 2.02861 0.00000 0.00001 0.00003 0.00004 2.02865 A8 2.19885 0.00008 0.00000 -0.00001 -0.00001 2.19884 A9 1.90882 -0.00017 0.00000 -0.00010 -0.00010 1.90872 A10 2.17036 0.00058 0.00000 0.00011 0.00011 2.17047 D1 3.11228 0.00000 0.00012 0.00093 0.00105 3.11333 D2 -1.08051 0.00000 0.00013 0.00093 0.00105 -1.07945 D3 1.03687 0.00000 0.00013 0.00093 0.00106 1.03793 D4 0.52360 -0.01153 0.00000 0.00000 0.00000 0.52360 D5 -2.72351 -0.00652 0.00005 -0.00007 -0.00002 -2.72354 D6 3.02095 0.00568 0.00006 -0.00010 -0.00004 3.02091 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001404 0.001800 YES RMS Displacement 0.000525 0.001200 YES Predicted change in Energy=-2.864833D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1989 -DE/DX = 0.0 ! ! R7 R(3,8) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.5708 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9383 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5943 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5364 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4102 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7238 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2305 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9848 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3673 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.3527 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 178.3204 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.9084 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 59.408 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 30.0 -DE/DX = -0.0115 ! ! D5 D(1,2,3,8) -156.0458 -DE/DX = -0.0065 ! ! D6 D(2,3,4,8) 173.0874 -DE/DX = 0.0057 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400014 RMS(Int)= 0.00218685 Iteration 2 RMS(Cart)= 0.00001495 RMS(Int)= 0.00218681 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218681 Iteration 1 RMS(Cart)= 0.00144440 RMS(Int)= 0.00078939 Iteration 2 RMS(Cart)= 0.00052146 RMS(Int)= 0.00087570 Iteration 3 RMS(Cart)= 0.00018823 RMS(Int)= 0.00094305 Iteration 4 RMS(Cart)= 0.00006794 RMS(Int)= 0.00097095 Iteration 5 RMS(Cart)= 0.00002452 RMS(Int)= 0.00098144 Iteration 6 RMS(Cart)= 0.00000885 RMS(Int)= 0.00098528 Iteration 7 RMS(Cart)= 0.00000319 RMS(Int)= 0.00098667 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00098717 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053322 -0.012271 0.073565 2 8 0 0.080809 0.133575 1.509657 3 6 0 1.284416 0.013654 2.096152 4 8 0 2.338262 0.312118 1.608690 5 1 0 -0.991042 0.085298 -0.209586 6 1 0 0.653309 0.759045 -0.407539 7 1 0 0.431211 -0.997050 -0.201096 8 1 0 1.151009 -0.294368 3.142656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443741 0.000000 3 C 2.367937 1.344257 0.000000 4 O 2.771784 2.266667 1.198871 0.000000 5 H 1.086457 2.026571 3.240257 3.800241 0.000000 6 H 1.089207 2.096332 2.687447 2.665331 1.788018 7 H 1.089968 2.080330 2.650817 2.937020 1.787275 8 H 3.271669 1.998787 1.099020 2.032350 3.996255 6 7 8 6 H 0.000000 7 H 1.782082 0.000000 8 H 3.736478 3.491784 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0092780 6.4919535 5.1866820 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5983328718 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002421 0.001354 0.000159 Rot= 0.999999 -0.000311 0.000289 -0.001504 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138513296 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001083967 0.007415657 -0.000797912 2 8 -0.001297130 -0.015940696 -0.000970096 3 6 -0.000670310 0.018271838 0.005604767 4 8 0.000904050 -0.009494395 -0.003775185 5 1 0.000011672 -0.000006721 -0.000032374 6 1 -0.000014864 0.000018991 -0.000013381 7 1 -0.000037688 -0.000028851 0.000009272 8 1 0.000020303 -0.000235824 -0.000025091 ------------------------------------------------------------------- Cartesian Forces: Max 0.018271838 RMS 0.005717406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011853359 RMS 0.003093130 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 32 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00171 0.04726 0.09864 0.10215 0.15291 Eigenvalues --- 0.15949 0.16610 0.19170 0.23743 0.27114 Eigenvalues --- 0.33541 0.34748 0.34788 0.34880 0.36123 Eigenvalues --- 0.39735 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.34795176D-06 EMin= 1.70789702D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00774020 RMS(Int)= 0.00003175 Iteration 2 RMS(Cart)= 0.00003409 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72827 0.00006 0.00000 0.00000 0.00000 2.72827 R2 2.05311 -0.00000 0.00000 0.00001 0.00001 2.05311 R3 2.05830 0.00001 0.00000 -0.00005 -0.00005 2.05826 R4 2.05974 0.00001 0.00000 0.00012 0.00012 2.05986 R5 2.54028 0.00025 0.00000 0.00074 0.00074 2.54102 R6 2.26554 -0.00003 0.00000 -0.00017 -0.00017 2.26536 R7 2.07685 0.00004 0.00000 0.00010 0.00010 2.07695 A1 1.84260 0.00004 0.00000 0.00032 0.00032 1.84292 A2 1.93621 0.00002 0.00000 0.00032 0.00032 1.93653 A3 1.91275 -0.00002 0.00000 -0.00061 -0.00061 1.91214 A4 1.92922 -0.00003 0.00000 -0.00012 -0.00012 1.92909 A5 1.92701 -0.00004 0.00000 -0.00065 -0.00065 1.92636 A6 1.91508 0.00003 0.00000 0.00070 0.00070 1.91578 A7 2.02865 0.00016 0.00000 0.00071 0.00071 2.02935 A8 2.19870 0.00014 0.00000 0.00027 0.00026 2.19896 A9 1.90897 -0.00018 0.00000 0.00012 0.00011 1.90908 A10 2.16959 0.00060 0.00000 0.00014 0.00014 2.16973 D1 3.11333 0.00000 0.00000 0.01427 0.01427 3.12760 D2 -1.07945 0.00000 0.00000 0.01448 0.01448 -1.06497 D3 1.03793 0.00004 0.00000 0.01516 0.01516 1.05309 D4 0.54105 -0.01185 0.00000 0.00000 0.00000 0.54105 D5 -2.71368 -0.00649 0.00000 0.00500 0.00500 -2.70867 D6 3.01230 0.00607 0.00000 0.00572 0.00572 3.01802 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.020781 0.001800 NO RMS Displacement 0.007742 0.001200 NO Predicted change in Energy=-1.664991D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053166 -0.013777 0.073441 2 8 0 0.080239 0.129306 1.509819 3 6 0 1.284828 0.016533 2.096616 4 8 0 2.336793 0.323115 1.610359 5 1 0 -0.990075 0.091923 -0.210937 6 1 0 0.659382 0.753684 -0.405960 7 1 0 0.423351 -1.001352 -0.201919 8 1 0 1.153612 -0.299432 3.141082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443741 0.000000 3 C 2.368787 1.344650 0.000000 4 O 2.773187 2.267092 1.198778 0.000000 5 H 1.086460 2.026813 3.241245 3.799819 0.000000 6 H 1.089183 2.096536 2.682809 2.657940 1.787923 7 H 1.090029 2.079942 2.657348 2.949546 1.786926 8 H 3.271544 1.999241 1.099072 2.032387 3.998072 6 7 8 6 H 0.000000 7 H 1.782554 0.000000 8 H 3.732938 3.493083 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0202835 6.4857733 5.1838431 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5805617351 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000661 -0.002224 0.000269 Rot= 0.999997 -0.000667 0.000100 -0.002540 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138514979 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001055734 0.007381217 -0.000753777 2 8 -0.001054309 -0.015741858 -0.000848236 3 6 -0.000938346 0.017577824 0.005356651 4 8 0.000954820 -0.009229897 -0.003754140 5 1 0.000000461 0.000003343 -0.000005085 6 1 -0.000000866 0.000004172 0.000004260 7 1 -0.000001138 -0.000000243 0.000002305 8 1 -0.000016355 0.000005443 -0.000001977 ------------------------------------------------------------------- Cartesian Forces: Max 0.017577824 RMS 0.005569833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011728853 RMS 0.003059392 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 32 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.68D-06 DEPred=-1.66D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 8.4853D-01 7.9580D-02 Trust test= 1.01D+00 RLast= 2.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.04873 0.09863 0.10227 0.15298 Eigenvalues --- 0.15941 0.16602 0.19169 0.23730 0.27124 Eigenvalues --- 0.33539 0.34747 0.34788 0.34880 0.36131 Eigenvalues --- 0.39790 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14037260D-08 EMin= 1.63405739D-03 Quartic linear search produced a step of 0.01017. Iteration 1 RMS(Cart)= 0.00052161 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72827 -0.00000 0.00000 -0.00001 -0.00001 2.72827 R2 2.05311 0.00000 0.00000 0.00000 0.00000 2.05311 R3 2.05826 0.00000 -0.00000 -0.00000 -0.00000 2.05826 R4 2.05986 -0.00000 0.00000 0.00000 0.00000 2.05986 R5 2.54102 -0.00000 0.00001 0.00000 0.00001 2.54103 R6 2.26536 0.00000 -0.00000 0.00000 -0.00000 2.26536 R7 2.07695 -0.00000 0.00000 0.00000 0.00000 2.07695 A1 1.84292 0.00001 0.00000 0.00004 0.00005 1.84297 A2 1.93653 -0.00001 0.00000 -0.00004 -0.00003 1.93650 A3 1.91214 -0.00000 -0.00001 -0.00003 -0.00004 1.91210 A4 1.92909 -0.00000 -0.00000 -0.00001 -0.00001 1.92908 A5 1.92636 0.00000 -0.00001 0.00000 -0.00001 1.92636 A6 1.91578 0.00001 0.00001 0.00003 0.00004 1.91582 A7 2.02935 0.00001 0.00001 0.00004 0.00005 2.02940 A8 2.19896 0.00008 0.00000 -0.00002 -0.00001 2.19895 A9 1.90908 -0.00018 0.00000 -0.00010 -0.00010 1.90898 A10 2.16973 0.00060 0.00000 0.00011 0.00011 2.16985 D1 3.12760 0.00001 0.00015 0.00091 0.00105 3.12865 D2 -1.06497 0.00000 0.00015 0.00090 0.00105 -1.06392 D3 1.05309 0.00000 0.00015 0.00090 0.00105 1.05414 D4 0.54105 -0.01173 0.00000 0.00000 0.00000 0.54105 D5 -2.70867 -0.00663 0.00005 -0.00008 -0.00002 -2.70869 D6 3.01802 0.00578 0.00006 -0.00010 -0.00004 3.01798 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001390 0.001800 YES RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-2.904733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3447 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.5915 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9549 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5574 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5288 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3725 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7663 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2734 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9914 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3823 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.3165 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 179.1983 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.0183 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 60.3377 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 31.0 -DE/DX = -0.0117 ! ! D5 D(1,2,3,8) -155.1954 -DE/DX = -0.0066 ! ! D6 D(2,3,4,8) 172.9199 -DE/DX = 0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400067 RMS(Int)= 0.00218647 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00218643 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218643 Iteration 1 RMS(Cart)= 0.00144408 RMS(Int)= 0.00078897 Iteration 2 RMS(Cart)= 0.00052116 RMS(Int)= 0.00087522 Iteration 3 RMS(Cart)= 0.00018805 RMS(Int)= 0.00094250 Iteration 4 RMS(Cart)= 0.00006785 RMS(Int)= 0.00097036 Iteration 5 RMS(Cart)= 0.00002448 RMS(Int)= 0.00098083 Iteration 6 RMS(Cart)= 0.00000883 RMS(Int)= 0.00098466 Iteration 7 RMS(Cart)= 0.00000319 RMS(Int)= 0.00098605 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00098655 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052803 -0.014512 0.073321 2 8 0 0.081146 0.131859 1.509339 3 6 0 1.285604 0.016097 2.095839 4 8 0 2.336732 0.333337 1.614626 5 1 0 -0.990039 0.095391 -0.210933 6 1 0 0.662412 0.748974 -0.408119 7 1 0 0.418251 -1.004473 -0.199798 8 1 0 1.154387 -0.306672 3.138224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443736 0.000000 3 C 2.368821 1.344657 0.000000 4 O 2.777220 2.267012 1.198781 0.000000 5 H 1.086462 2.026845 3.241301 3.802195 0.000000 6 H 1.089183 2.096508 2.682403 2.658496 1.787917 7 H 1.090031 2.079913 2.657784 2.960142 1.786926 8 H 3.269935 1.999356 1.099075 2.031970 3.997133 6 7 8 6 H 0.000000 7 H 1.782579 0.000000 8 H 3.732691 3.488727 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0670288 6.4708721 5.1809920 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5624008024 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002465 0.001385 0.000170 Rot= 0.999999 -0.000315 0.000300 -0.001495 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138190380 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001075680 0.007533847 -0.000810935 2 8 -0.001223934 -0.016169434 -0.001060970 3 6 -0.000861968 0.018464082 0.005920638 4 8 0.001026624 -0.009576517 -0.003983399 5 1 0.000011912 -0.000005650 -0.000033247 6 1 -0.000013629 0.000021348 -0.000012115 7 1 -0.000038358 -0.000028559 0.000008286 8 1 0.000023673 -0.000239116 -0.000028257 ------------------------------------------------------------------- Cartesian Forces: Max 0.018464082 RMS 0.005802518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012045094 RMS 0.003142828 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 33 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.04873 0.09863 0.10227 0.15290 Eigenvalues --- 0.15941 0.16602 0.19169 0.23730 0.27125 Eigenvalues --- 0.33539 0.34747 0.34788 0.34880 0.36131 Eigenvalues --- 0.39791 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.56274487D-06 EMin= 1.63406671D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00859920 RMS(Int)= 0.00003887 Iteration 2 RMS(Cart)= 0.00004202 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72827 0.00006 0.00000 -0.00002 -0.00002 2.72825 R2 2.05311 -0.00000 0.00000 0.00001 0.00001 2.05312 R3 2.05826 0.00001 0.00000 -0.00005 -0.00005 2.05821 R4 2.05986 0.00001 0.00000 0.00012 0.00012 2.05998 R5 2.54103 0.00026 0.00000 0.00077 0.00077 2.54180 R6 2.26537 -0.00003 0.00000 -0.00018 -0.00018 2.26519 R7 2.07695 0.00004 0.00000 0.00010 0.00010 2.07705 A1 1.84297 0.00004 0.00000 0.00038 0.00038 1.84335 A2 1.93650 0.00001 0.00000 0.00027 0.00027 1.93676 A3 1.91210 -0.00002 0.00000 -0.00065 -0.00065 1.91145 A4 1.92908 -0.00003 0.00000 -0.00014 -0.00014 1.92894 A5 1.92636 -0.00004 0.00000 -0.00066 -0.00066 1.92570 A6 1.91582 0.00003 0.00000 0.00076 0.00076 1.91658 A7 2.02940 0.00016 0.00000 0.00075 0.00075 2.03015 A8 2.19881 0.00014 0.00000 0.00027 0.00026 2.19907 A9 1.90924 -0.00019 0.00000 0.00013 0.00013 1.90936 A10 2.16895 0.00063 0.00000 0.00015 0.00015 2.16909 D1 3.12865 0.00001 0.00000 0.01598 0.01598 -3.13855 D2 -1.06392 0.00000 0.00000 0.01619 0.01619 -1.04773 D3 1.05414 0.00004 0.00000 0.01688 0.01688 1.07103 D4 0.55850 -0.01205 0.00000 0.00000 0.00000 0.55851 D5 -2.69884 -0.00660 0.00000 0.00509 0.00509 -2.69375 D6 3.00938 0.00617 0.00000 0.00582 0.00582 3.01519 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.022950 0.001800 NO RMS Displacement 0.008601 0.001200 NO Predicted change in Energy=-1.772159D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052641 -0.016212 0.073198 2 8 0 0.080506 0.126967 1.509537 3 6 0 1.286018 0.019155 2.096323 4 8 0 2.334866 0.345482 1.616453 5 1 0 -0.988827 0.102816 -0.212433 6 1 0 0.669171 0.742953 -0.406203 7 1 0 0.409487 -1.009128 -0.200822 8 1 0 1.157433 -0.312032 3.136448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443727 0.000000 3 C 2.369706 1.345065 0.000000 4 O 2.778671 2.267448 1.198686 0.000000 5 H 1.086466 2.027126 3.242263 3.801401 0.000000 6 H 1.089158 2.096670 2.677129 2.650219 1.787814 7 H 1.090095 2.079488 2.665061 2.973978 1.786571 8 H 3.269798 1.999832 1.099127 2.032009 3.999192 6 7 8 6 H 0.000000 7 H 1.783089 0.000000 8 H 3.728508 3.490378 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0787578 6.4645036 5.1780700 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5443728649 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000647 -0.002536 0.000290 Rot= 0.999996 -0.000764 0.000105 -0.002834 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138192170 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001040407 0.007501729 -0.000766702 2 8 -0.000964923 -0.015962122 -0.000933799 3 6 -0.001141289 0.017748128 0.005658693 4 8 0.001083780 -0.009301386 -0.003957148 5 1 0.000000379 0.000003522 -0.000005638 6 1 -0.000000887 0.000004375 0.000004273 7 1 -0.000000700 0.000000169 0.000002430 8 1 -0.000016767 0.000005584 -0.000002110 ------------------------------------------------------------------- Cartesian Forces: Max 0.017748128 RMS 0.005650250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011912706 RMS 0.003107036 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 33 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.79D-06 DEPred=-1.77D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.94D-02 DXNew= 8.4853D-01 8.8253D-02 Trust test= 1.01D+00 RLast= 2.94D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00157 0.05011 0.09863 0.10241 0.15296 Eigenvalues --- 0.15931 0.16593 0.19168 0.23717 0.27134 Eigenvalues --- 0.33535 0.34745 0.34788 0.34881 0.36146 Eigenvalues --- 0.39844 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11188390D-08 EMin= 1.56835335D-03 Quartic linear search produced a step of 0.00979. Iteration 1 RMS(Cart)= 0.00049174 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.00000 -0.00000 -0.00001 -0.00001 2.72824 R2 2.05312 0.00000 0.00000 0.00000 0.00000 2.05313 R3 2.05821 0.00000 -0.00000 -0.00000 -0.00000 2.05821 R4 2.05998 -0.00000 0.00000 0.00000 0.00000 2.05998 R5 2.54180 -0.00000 0.00001 0.00000 0.00001 2.54181 R6 2.26519 0.00000 -0.00000 0.00000 -0.00000 2.26519 R7 2.07705 -0.00000 0.00000 0.00000 0.00000 2.07705 A1 1.84335 0.00001 0.00000 0.00005 0.00005 1.84340 A2 1.93676 -0.00001 0.00000 -0.00004 -0.00004 1.93673 A3 1.91145 -0.00000 -0.00001 -0.00003 -0.00004 1.91141 A4 1.92894 -0.00000 -0.00000 -0.00002 -0.00002 1.92892 A5 1.92570 0.00000 -0.00001 0.00001 -0.00000 1.92570 A6 1.91658 0.00000 0.00001 0.00003 0.00004 1.91662 A7 2.03015 0.00001 0.00001 0.00004 0.00005 2.03020 A8 2.19907 0.00009 0.00000 -0.00002 -0.00002 2.19906 A9 1.90936 -0.00018 0.00000 -0.00011 -0.00011 1.90926 A10 2.16909 0.00062 0.00000 0.00012 0.00012 2.16921 D1 -3.13855 0.00001 0.00016 0.00084 0.00100 -3.13756 D2 -1.04773 0.00000 0.00016 0.00083 0.00099 -1.04674 D3 1.07103 -0.00000 0.00017 0.00082 0.00098 1.07201 D4 0.55851 -0.01191 0.00000 0.00000 0.00000 0.55851 D5 -2.69375 -0.00673 0.00005 -0.00007 -0.00002 -2.69377 D6 3.01519 0.00587 0.00006 -0.00010 -0.00004 3.01515 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001305 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-2.622800D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3451 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1987 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.6161 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9684 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5178 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5202 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3344 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8122 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.319 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9976 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3984 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.2798 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) -179.8258 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -60.0306 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 61.3653 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 32.0 -DE/DX = -0.0119 ! ! D5 D(1,2,3,8) -154.3403 -DE/DX = -0.0067 ! ! D6 D(2,3,4,8) 172.7579 -DE/DX = 0.0059 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400120 RMS(Int)= 0.00218608 Iteration 2 RMS(Cart)= 0.00001490 RMS(Int)= 0.00218604 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218604 Iteration 1 RMS(Cart)= 0.00144376 RMS(Int)= 0.00078854 Iteration 2 RMS(Cart)= 0.00052086 RMS(Int)= 0.00087473 Iteration 3 RMS(Cart)= 0.00018787 RMS(Int)= 0.00094194 Iteration 4 RMS(Cart)= 0.00006776 RMS(Int)= 0.00096976 Iteration 5 RMS(Cart)= 0.00002444 RMS(Int)= 0.00098021 Iteration 6 RMS(Cart)= 0.00000881 RMS(Int)= 0.00098403 Iteration 7 RMS(Cart)= 0.00000318 RMS(Int)= 0.00098541 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00098591 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052273 -0.016945 0.073074 2 8 0 0.081421 0.129544 1.509051 3 6 0 1.286820 0.018731 2.095523 4 8 0 2.334715 0.355598 1.620874 5 1 0 -0.988741 0.106228 -0.212461 6 1 0 0.672120 0.738218 -0.408367 7 1 0 0.404402 -1.012168 -0.198676 8 1 0 1.158286 -0.319207 3.133483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443723 0.000000 3 C 2.369741 1.345070 0.000000 4 O 2.782806 2.267363 1.198689 0.000000 5 H 1.086468 2.027164 3.242317 3.803769 0.000000 6 H 1.089159 2.096640 2.676748 2.651120 1.787806 7 H 1.090097 2.079459 2.665475 2.984569 1.786574 8 H 3.268138 1.999948 1.099129 2.031584 3.998257 6 7 8 6 H 0.000000 7 H 1.783113 0.000000 8 H 3.728163 3.485945 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1272136 6.4492947 5.1751416 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5258597495 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002506 0.001430 0.000181 Rot= 0.999999 -0.000316 0.000310 -0.001476 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137862760 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001058785 0.007641493 -0.000820161 2 8 -0.001133423 -0.016371213 -0.001156862 3 6 -0.001071254 0.018617951 0.006238660 4 8 0.001157388 -0.009636574 -0.004192066 5 1 0.000012146 -0.000004593 -0.000034015 6 1 -0.000012262 0.000023690 -0.000010992 7 1 -0.000038758 -0.000028133 0.000007132 8 1 0.000027377 -0.000242620 -0.000031696 ------------------------------------------------------------------- Cartesian Forces: Max 0.018617951 RMS 0.005878506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012218526 RMS 0.003187738 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 34 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00157 0.05011 0.09863 0.10240 0.15288 Eigenvalues --- 0.15931 0.16593 0.19168 0.23718 0.27135 Eigenvalues --- 0.33535 0.34745 0.34788 0.34881 0.36146 Eigenvalues --- 0.39844 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.76989036D-06 EMin= 1.56836393D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00937874 RMS(Int)= 0.00004599 Iteration 2 RMS(Cart)= 0.00004996 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72824 0.00006 0.00000 -0.00003 -0.00003 2.72821 R2 2.05313 -0.00000 0.00000 0.00001 0.00001 2.05314 R3 2.05821 0.00001 0.00000 -0.00005 -0.00005 2.05817 R4 2.05998 0.00001 0.00000 0.00012 0.00012 2.06011 R5 2.54181 0.00026 0.00000 0.00080 0.00080 2.54261 R6 2.26519 -0.00004 0.00000 -0.00018 -0.00018 2.26501 R7 2.07705 0.00004 0.00000 0.00010 0.00010 2.07715 A1 1.84340 0.00004 0.00000 0.00045 0.00045 1.84385 A2 1.93673 0.00001 0.00000 0.00021 0.00021 1.93694 A3 1.91141 -0.00002 0.00000 -0.00069 -0.00069 1.91072 A4 1.92892 -0.00003 0.00000 -0.00016 -0.00016 1.92876 A5 1.92570 -0.00004 0.00000 -0.00067 -0.00067 1.92503 A6 1.91662 0.00003 0.00000 0.00082 0.00082 1.91744 A7 2.03020 0.00016 0.00000 0.00079 0.00079 2.03098 A8 2.19891 0.00014 0.00000 0.00026 0.00025 2.19917 A9 1.90952 -0.00019 0.00000 0.00015 0.00014 1.90966 A10 2.16829 0.00065 0.00000 0.00016 0.00016 2.16845 D1 -3.13756 0.00001 0.00000 0.01754 0.01754 -3.12002 D2 -1.04674 0.00000 0.00000 0.01773 0.01773 -1.02901 D3 1.07201 0.00004 0.00000 0.01843 0.01843 1.09044 D4 0.57596 -0.01222 0.00000 0.00000 0.00000 0.57596 D5 -2.68392 -0.00669 0.00000 0.00518 0.00518 -2.67874 D6 3.00655 0.00626 0.00000 0.00592 0.00592 3.01247 Item Value Threshold Converged? Maximum Force 0.000261 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.024864 0.001800 NO RMS Displacement 0.009381 0.001200 NO Predicted change in Energy=-1.875528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052108 -0.018821 0.072952 2 8 0 0.080727 0.124091 1.509281 3 6 0 1.287227 0.021949 2.096028 4 8 0 2.332432 0.368755 1.622856 5 1 0 -0.987264 0.114378 -0.214090 6 1 0 0.679479 0.731571 -0.406142 7 1 0 0.394811 -1.017103 -0.199888 8 1 0 1.161775 -0.324821 3.131504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443705 0.000000 3 C 2.370658 1.345491 0.000000 4 O 2.784295 2.267804 1.198591 0.000000 5 H 1.086475 2.027488 3.243223 3.802559 0.000000 6 H 1.089134 2.096754 2.670912 2.642105 1.787692 7 H 1.090163 2.078998 2.673437 2.999563 1.786220 8 H 3.267987 2.000448 1.099180 2.031626 4.000533 6 7 8 6 H 0.000000 7 H 1.783659 0.000000 8 H 3.723373 3.487931 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1396078 6.4427827 5.1721580 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5077139635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000626 -0.002818 0.000312 Rot= 0.999995 -0.000852 0.000109 -0.003097 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137864653 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001017270 0.007612220 -0.000776426 2 8 -0.000860340 -0.016156021 -0.001023532 3 6 -0.001359006 0.017881207 0.005961646 4 8 0.001219975 -0.009351274 -0.004159738 5 1 0.000000294 0.000003581 -0.000006102 6 1 -0.000000860 0.000004437 0.000004051 7 1 -0.000000237 0.000000581 0.000002401 8 1 -0.000017096 0.000005269 -0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.017881207 RMS 0.005721861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012078573 RMS 0.003149977 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 34 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.89D-06 DEPred=-1.88D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.20D-02 DXNew= 8.4853D-01 9.6118D-02 Trust test= 1.01D+00 RLast= 3.20D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.05131 0.09864 0.10255 0.15295 Eigenvalues --- 0.15922 0.16585 0.19166 0.23707 0.27140 Eigenvalues --- 0.33532 0.34744 0.34788 0.34881 0.36168 Eigenvalues --- 0.39891 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03981102D-08 EMin= 1.51294086D-03 Quartic linear search produced a step of 0.00910. Iteration 1 RMS(Cart)= 0.00044203 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72821 -0.00000 -0.00000 -0.00001 -0.00001 2.72820 R2 2.05314 0.00000 0.00000 0.00000 0.00000 2.05314 R3 2.05817 0.00000 -0.00000 0.00000 0.00000 2.05817 R4 2.06011 -0.00000 0.00000 -0.00000 -0.00000 2.06011 R5 2.54261 -0.00000 0.00001 0.00000 0.00001 2.54262 R6 2.26501 0.00000 -0.00000 0.00000 -0.00000 2.26501 R7 2.07715 -0.00000 0.00000 0.00000 0.00000 2.07715 A1 1.84385 0.00001 0.00000 0.00006 0.00006 1.84391 A2 1.93694 -0.00001 0.00000 -0.00004 -0.00004 1.93690 A3 1.91072 -0.00000 -0.00001 -0.00003 -0.00003 1.91068 A4 1.92876 -0.00000 -0.00000 -0.00002 -0.00002 1.92874 A5 1.92503 0.00000 -0.00001 0.00001 0.00001 1.92504 A6 1.91744 0.00000 0.00001 0.00003 0.00003 1.91747 A7 2.03098 0.00001 0.00001 0.00004 0.00005 2.03103 A8 2.19917 0.00009 0.00000 -0.00002 -0.00002 2.19915 A9 1.90966 -0.00019 0.00000 -0.00011 -0.00011 1.90956 A10 2.16845 0.00065 0.00000 0.00012 0.00012 2.16857 D1 -3.12002 0.00001 0.00016 0.00074 0.00090 -3.11912 D2 -1.02901 0.00000 0.00016 0.00073 0.00089 -1.02813 D3 1.09044 -0.00000 0.00017 0.00071 0.00088 1.09132 D4 0.57596 -0.01208 0.00000 0.00000 0.00000 0.57596 D5 -2.67874 -0.00682 0.00005 -0.00007 -0.00002 -2.67876 D6 3.01247 0.00595 0.00005 -0.00009 -0.00004 3.01243 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001169 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-2.125700D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1986 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.6449 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9784 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.476 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.51 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2962 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8611 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3669 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0029 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4156 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.2429 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) -178.764 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -58.9582 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 62.4775 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 33.0 -DE/DX = -0.0121 ! ! D5 D(1,2,3,8) -153.4805 -DE/DX = -0.0068 ! ! D6 D(2,3,4,8) 172.6017 -DE/DX = 0.0059 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400176 RMS(Int)= 0.00218568 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00218564 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218564 Iteration 1 RMS(Cart)= 0.00144343 RMS(Int)= 0.00078811 Iteration 2 RMS(Cart)= 0.00052055 RMS(Int)= 0.00087424 Iteration 3 RMS(Cart)= 0.00018769 RMS(Int)= 0.00094137 Iteration 4 RMS(Cart)= 0.00006767 RMS(Int)= 0.00096915 Iteration 5 RMS(Cart)= 0.00002440 RMS(Int)= 0.00097958 Iteration 6 RMS(Cart)= 0.00000880 RMS(Int)= 0.00098339 Iteration 7 RMS(Cart)= 0.00000317 RMS(Int)= 0.00098477 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00098527 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051736 -0.019547 0.072825 2 8 0 0.081649 0.126710 1.508787 3 6 0 1.288054 0.021536 2.095205 4 8 0 2.332191 0.378734 1.627428 5 1 0 -0.987128 0.117713 -0.214150 6 1 0 0.682330 0.726824 -0.408317 7 1 0 0.389763 -1.020049 -0.197709 8 1 0 1.162701 -0.331921 3.128432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443701 0.000000 3 C 2.370694 1.345496 0.000000 4 O 2.788529 2.267715 1.198594 0.000000 5 H 1.086477 2.027530 3.243274 3.804921 0.000000 6 H 1.089135 2.096722 2.670572 2.643382 1.787682 7 H 1.090164 2.078971 2.673814 3.010107 1.786226 8 H 3.266275 2.000566 1.099183 2.031194 3.999599 6 7 8 6 H 0.000000 7 H 1.783681 0.000000 8 H 3.722941 3.483413 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1897646 6.4272884 5.1691580 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4888744265 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002543 0.001485 0.000193 Rot= 0.999999 -0.000315 0.000321 -0.001449 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137530919 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034032 0.007738854 -0.000825836 2 8 -0.001027470 -0.016546413 -0.001256891 3 6 -0.001295577 0.018734100 0.006557295 4 8 0.001294911 -0.009675036 -0.004400259 5 1 0.000012376 -0.000003572 -0.000034667 6 1 -0.000010762 0.000025984 -0.000010018 7 1 -0.000038906 -0.000027604 0.000005783 8 1 0.000031396 -0.000246314 -0.000035406 ------------------------------------------------------------------- Cartesian Forces: Max 0.018734100 RMS 0.005945644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012374257 RMS 0.003228022 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 35 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.05131 0.09864 0.10254 0.15287 Eigenvalues --- 0.15922 0.16585 0.19166 0.23707 0.27141 Eigenvalues --- 0.33532 0.34744 0.34788 0.34881 0.36168 Eigenvalues --- 0.39891 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.96223030D-06 EMin= 1.51295300D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01004970 RMS(Int)= 0.00005262 Iteration 2 RMS(Cart)= 0.00005734 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72820 0.00006 0.00000 -0.00005 -0.00005 2.72815 R2 2.05314 -0.00000 0.00000 0.00002 0.00002 2.05316 R3 2.05817 0.00002 0.00000 -0.00004 -0.00004 2.05813 R4 2.06011 0.00001 0.00000 0.00013 0.00013 2.06024 R5 2.54262 0.00026 0.00000 0.00082 0.00082 2.54343 R6 2.26502 -0.00004 0.00000 -0.00019 -0.00019 2.26483 R7 2.07715 0.00004 0.00000 0.00010 0.00010 2.07725 A1 1.84391 0.00004 0.00000 0.00052 0.00052 1.84443 A2 1.93690 0.00001 0.00000 0.00015 0.00015 1.93704 A3 1.91068 -0.00001 0.00000 -0.00073 -0.00073 1.90996 A4 1.92874 -0.00003 0.00000 -0.00019 -0.00019 1.92855 A5 1.92504 -0.00004 0.00000 -0.00066 -0.00066 1.92438 A6 1.91747 0.00003 0.00000 0.00086 0.00086 1.91833 A7 2.03103 0.00016 0.00000 0.00082 0.00082 2.03186 A8 2.19900 0.00014 0.00000 0.00024 0.00024 2.19924 A9 1.90982 -0.00019 0.00000 0.00017 0.00017 1.90999 A10 2.16763 0.00068 0.00000 0.00018 0.00017 2.16781 D1 -3.11912 0.00001 0.00000 0.01887 0.01887 -3.10025 D2 -1.02813 0.00000 0.00000 0.01904 0.01904 -1.00909 D3 1.09132 0.00004 0.00000 0.01973 0.01973 1.11105 D4 0.59341 -0.01237 0.00000 0.00000 0.00000 0.59341 D5 -2.66892 -0.00677 0.00000 0.00527 0.00527 -2.66365 D6 3.00383 0.00634 0.00000 0.00601 0.00601 3.00984 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.026450 0.001800 NO RMS Displacement 0.010053 0.001200 NO Predicted change in Energy=-1.971521D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051570 -0.021575 0.072706 2 8 0 0.080918 0.120782 1.509044 3 6 0 1.288444 0.024890 2.095735 4 8 0 2.329484 0.392730 1.629558 5 1 0 -0.985372 0.126485 -0.215884 6 1 0 0.690182 0.719607 -0.405823 7 1 0 0.379452 -1.025180 -0.199091 8 1 0 1.166619 -0.337740 3.126255 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443674 0.000000 3 C 2.371638 1.345928 0.000000 4 O 2.790042 2.268155 1.198495 0.000000 5 H 1.086487 2.027901 3.244093 3.803263 0.000000 6 H 1.089113 2.096785 2.664271 2.633807 1.787554 7 H 1.090231 2.078479 2.682376 3.026062 1.785877 8 H 3.266108 2.001090 1.099234 2.031242 4.002057 6 7 8 6 H 0.000000 7 H 1.784258 0.000000 8 H 3.717600 3.485704 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2027246 6.4206893 5.1661400 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4707645477 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000597 -0.003057 0.000332 Rot= 0.999994 -0.000926 0.000113 -0.003319 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137532907 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000987437 0.007713058 -0.000783311 2 8 -0.000743071 -0.016324362 -0.001116409 3 6 -0.001588387 0.017978301 0.006263833 4 8 0.001361722 -0.009380368 -0.004360970 5 1 0.000000215 0.000003518 -0.000006439 6 1 -0.000000785 0.000004352 0.000003609 7 1 0.000000213 0.000000950 0.000002232 8 1 -0.000017345 0.000004550 -0.000002546 ------------------------------------------------------------------- Cartesian Forces: Max 0.017978301 RMS 0.005785057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012227336 RMS 0.003188445 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 35 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.99D-06 DEPred=-1.97D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-02 DXNew= 8.4853D-01 1.0287D-01 Trust test= 1.01D+00 RLast= 3.43D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.05227 0.09866 0.10269 0.15293 Eigenvalues --- 0.15914 0.16576 0.19163 0.23698 0.27144 Eigenvalues --- 0.33528 0.34743 0.34789 0.34882 0.36195 Eigenvalues --- 0.39929 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.46881665D-03 Quartic linear search produced a step of 0.00810. Iteration 1 RMS(Cart)= 0.00037583 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72815 -0.00000 -0.00000 -0.00001 -0.00001 2.72814 R2 2.05316 0.00000 0.00000 0.00000 0.00000 2.05317 R3 2.05813 0.00000 -0.00000 0.00000 0.00000 2.05813 R4 2.06024 -0.00000 0.00000 -0.00000 -0.00000 2.06024 R5 2.54343 -0.00000 0.00001 0.00000 0.00001 2.54344 R6 2.26483 0.00000 -0.00000 0.00000 -0.00000 2.26483 R7 2.07725 -0.00000 0.00000 0.00000 0.00000 2.07725 A1 1.84443 0.00001 0.00000 0.00006 0.00006 1.84449 A2 1.93704 -0.00001 0.00000 -0.00005 -0.00004 1.93700 A3 1.90996 -0.00000 -0.00001 -0.00002 -0.00003 1.90993 A4 1.92855 -0.00000 -0.00000 -0.00002 -0.00003 1.92853 A5 1.92438 0.00000 -0.00001 0.00002 0.00001 1.92439 A6 1.91833 0.00000 0.00001 0.00002 0.00003 1.91836 A7 2.03186 0.00001 0.00001 0.00004 0.00005 2.03191 A8 2.19924 0.00009 0.00000 -0.00003 -0.00002 2.19921 A9 1.90999 -0.00019 0.00000 -0.00011 -0.00011 1.90988 A10 2.16781 0.00067 0.00000 0.00013 0.00013 2.16793 D1 -3.10025 0.00001 0.00015 0.00062 0.00077 -3.09948 D2 -1.00909 0.00000 0.00015 0.00060 0.00075 -1.00833 D3 1.11105 -0.00000 0.00016 0.00058 0.00074 1.11179 D4 0.59341 -0.01223 0.00000 0.00000 0.00000 0.59341 D5 -2.66365 -0.00690 0.00004 -0.00006 -0.00001 -2.66366 D6 3.00984 0.00602 0.00005 -0.00008 -0.00003 3.00981 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000992 0.001800 YES RMS Displacement 0.000376 0.001200 YES Predicted change in Energy=-1.515853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3459 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1985 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.6781 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9845 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4324 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.498 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2587 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9124 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4169 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.007 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4343 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.2061 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -177.631 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -57.8164 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 63.6585 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 34.0 -DE/DX = -0.0122 ! ! D5 D(1,2,3,8) -152.6156 -DE/DX = -0.0069 ! ! D6 D(2,3,4,8) 172.4514 -DE/DX = 0.006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400235 RMS(Int)= 0.00218528 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00218524 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218524 Iteration 1 RMS(Cart)= 0.00144312 RMS(Int)= 0.00078767 Iteration 2 RMS(Cart)= 0.00052025 RMS(Int)= 0.00087374 Iteration 3 RMS(Cart)= 0.00018751 RMS(Int)= 0.00094080 Iteration 4 RMS(Cart)= 0.00006758 RMS(Int)= 0.00096854 Iteration 5 RMS(Cart)= 0.00002436 RMS(Int)= 0.00097895 Iteration 6 RMS(Cart)= 0.00000878 RMS(Int)= 0.00098275 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00098413 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00098462 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051195 -0.022291 0.072576 2 8 0 0.081845 0.123457 1.508543 3 6 0 1.289295 0.024488 2.094890 4 8 0 2.329154 0.402544 1.634279 5 1 0 -0.985187 0.129724 -0.215977 6 1 0 0.692920 0.714859 -0.408016 7 1 0 0.374461 -1.028024 -0.196873 8 1 0 1.167614 -0.344757 3.123078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443670 0.000000 3 C 2.371673 1.345932 0.000000 4 O 2.794369 2.268060 1.198498 0.000000 5 H 1.086489 2.027947 3.244141 3.805619 0.000000 6 H 1.089115 2.096752 2.663985 2.635483 1.787542 7 H 1.090231 2.078456 2.682700 3.036523 1.785886 8 H 3.264344 2.001210 1.099236 2.030802 4.001122 6 7 8 6 H 0.000000 7 H 1.784276 0.000000 8 H 3.717089 3.481095 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2545710 6.4049317 5.1630741 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4516232796 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002577 0.001550 0.000206 Rot= 0.999999 -0.000313 0.000331 -0.001416 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137195314 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001002487 0.007826361 -0.000828371 2 8 -0.000908542 -0.016695873 -0.001359949 3 6 -0.001531797 0.018813876 0.006874936 4 8 0.001437508 -0.009692812 -0.004607072 5 1 0.000012601 -0.000002609 -0.000035184 6 1 -0.000009150 0.000028201 -0.000009212 7 1 -0.000038806 -0.000026987 0.000004225 8 1 0.000035699 -0.000250157 -0.000039374 ------------------------------------------------------------------- Cartesian Forces: Max 0.018813876 RMS 0.006004358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012513263 RMS 0.003263935 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 36 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00147 0.05227 0.09866 0.10269 0.15285 Eigenvalues --- 0.15914 0.16576 0.19163 0.23699 0.27145 Eigenvalues --- 0.33528 0.34743 0.34789 0.34882 0.36195 Eigenvalues --- 0.39929 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.13035459D-06 EMin= 1.46883067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01058005 RMS(Int)= 0.00005819 Iteration 2 RMS(Cart)= 0.00006353 RMS(Int)= 0.00000161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72814 0.00005 0.00000 -0.00007 -0.00007 2.72807 R2 2.05317 -0.00000 0.00000 0.00002 0.00002 2.05319 R3 2.05813 0.00002 0.00000 -0.00004 -0.00004 2.05809 R4 2.06024 0.00001 0.00000 0.00013 0.00013 2.06036 R5 2.54344 0.00027 0.00000 0.00083 0.00083 2.54427 R6 2.26483 -0.00004 0.00000 -0.00019 -0.00019 2.26464 R7 2.07725 0.00004 0.00000 0.00009 0.00009 2.07735 A1 1.84449 0.00004 0.00000 0.00059 0.00059 1.84509 A2 1.93700 0.00000 0.00000 0.00008 0.00008 1.93708 A3 1.90993 -0.00001 0.00000 -0.00075 -0.00075 1.90918 A4 1.92853 -0.00003 0.00000 -0.00022 -0.00022 1.92831 A5 1.92439 -0.00004 0.00000 -0.00065 -0.00065 1.92374 A6 1.91836 0.00003 0.00000 0.00090 0.00090 1.91926 A7 2.03191 0.00016 0.00000 0.00086 0.00086 2.03276 A8 2.19906 0.00014 0.00000 0.00022 0.00022 2.19928 A9 1.91015 -0.00019 0.00000 0.00020 0.00019 1.91035 A10 2.16698 0.00070 0.00000 0.00019 0.00019 2.16717 D1 -3.09948 0.00001 0.00000 0.01993 0.01993 -3.07955 D2 -1.00833 0.00000 0.00000 0.02006 0.02006 -0.98827 D3 1.11179 0.00003 0.00000 0.02074 0.02074 1.13253 D4 0.61086 -0.01251 0.00000 0.00000 0.00000 0.61086 D5 -2.65382 -0.00684 0.00000 0.00536 0.00536 -2.64846 D6 3.00121 0.00641 0.00000 0.00611 0.00611 3.00733 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.027631 0.001800 NO RMS Displacement 0.010583 0.001200 NO Predicted change in Energy=-2.055433D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051031 -0.024442 0.072462 2 8 0 0.081095 0.117162 1.508819 3 6 0 1.289659 0.027948 2.095446 4 8 0 2.326033 0.417166 1.636542 5 1 0 -0.983151 0.138987 -0.217788 6 1 0 0.701133 0.707155 -0.405304 7 1 0 0.363570 -1.033256 -0.198394 8 1 0 1.171927 -0.350719 3.120716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443634 0.000000 3 C 2.372637 1.346371 0.000000 4 O 2.795890 2.268493 1.198397 0.000000 5 H 1.086502 2.028366 3.244849 3.803501 0.000000 6 H 1.089095 2.096761 2.657337 2.625553 1.787397 7 H 1.090297 2.077939 2.691746 3.053191 1.785549 8 H 3.264157 2.001759 1.099285 2.030857 4.003721 6 7 8 6 H 0.000000 7 H 1.784878 0.000000 8 H 3.711276 3.483646 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2679510 6.3983143 5.1600553 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4337181207 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000561 -0.003244 0.000353 Rot= 0.999993 -0.000983 0.000116 -0.003489 Ang= -0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137197381 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000952372 0.007804834 -0.000787893 2 8 -0.000616296 -0.016468494 -0.001211191 3 6 -0.001825776 0.018041616 0.006563629 4 8 0.001507076 -0.009390074 -0.004559973 5 1 0.000000143 0.000003308 -0.000006571 6 1 -0.000000691 0.000004116 0.000002908 7 1 0.000000676 0.000001276 0.000001936 8 1 -0.000017503 0.000003419 -0.000002846 ------------------------------------------------------------------- Cartesian Forces: Max 0.018041616 RMS 0.005840428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012360345 RMS 0.003222796 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 36 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.07D-06 DEPred=-2.06D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 8.4853D-01 1.0816D-01 Trust test= 1.01D+00 RLast= 3.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.05292 0.09868 0.10284 0.15292 Eigenvalues --- 0.15906 0.16568 0.19161 0.23692 0.27144 Eigenvalues --- 0.33523 0.34743 0.34789 0.34883 0.36227 Eigenvalues --- 0.39954 0.918841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.43854445D-03 Quartic linear search produced a step of 0.00594. Iteration 1 RMS(Cart)= 0.00027308 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72807 -0.00000 -0.00000 -0.00000 -0.00001 2.72807 R2 2.05319 0.00000 0.00000 0.00001 0.00001 2.05320 R3 2.05809 0.00000 -0.00000 0.00000 0.00000 2.05810 R4 2.06036 -0.00000 0.00000 -0.00000 -0.00000 2.06036 R5 2.54427 -0.00000 0.00000 -0.00000 0.00000 2.54428 R6 2.26464 -0.00000 -0.00000 0.00000 0.00000 2.26464 R7 2.07735 -0.00000 0.00000 0.00000 0.00000 2.07735 A1 1.84509 0.00001 0.00000 0.00006 0.00006 1.84515 A2 1.93708 -0.00001 0.00000 -0.00005 -0.00005 1.93704 A3 1.90918 -0.00000 -0.00000 -0.00002 -0.00002 1.90916 A4 1.92831 -0.00000 -0.00000 -0.00003 -0.00003 1.92828 A5 1.92374 0.00000 -0.00000 0.00002 0.00002 1.92376 A6 1.91926 0.00000 0.00001 0.00001 0.00002 1.91928 A7 2.03276 0.00001 0.00001 0.00004 0.00004 2.03281 A8 2.19928 0.00010 0.00000 -0.00003 -0.00003 2.19925 A9 1.91035 -0.00020 0.00000 -0.00011 -0.00011 1.91024 A10 2.16717 0.00069 0.00000 0.00013 0.00013 2.16730 D1 -3.07955 0.00000 0.00012 0.00045 0.00057 -3.07898 D2 -0.98827 0.00000 0.00012 0.00043 0.00055 -0.98772 D3 1.13253 -0.00000 0.00012 0.00040 0.00053 1.13306 D4 0.61086 -0.01236 0.00000 0.00000 0.00000 0.61087 D5 -2.64846 -0.00697 0.00003 -0.00004 -0.00001 -2.64847 D6 3.00733 0.00608 0.00004 -0.00006 -0.00003 3.00730 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000722 0.001800 YES RMS Displacement 0.000273 0.001200 YES Predicted change in Energy=-7.478453D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3464 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1984 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.7157 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9865 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3878 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4838 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2223 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9656 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4686 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0092 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4547 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.1696 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -176.445 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -56.6237 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 64.8894 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 35.0 -DE/DX = -0.0124 ! ! D5 D(1,2,3,8) -151.7457 -DE/DX = -0.007 ! ! D6 D(2,3,4,8) 172.3071 -DE/DX = 0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400301 RMS(Int)= 0.00218488 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00218484 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218484 Iteration 1 RMS(Cart)= 0.00144283 RMS(Int)= 0.00078723 Iteration 2 RMS(Cart)= 0.00051995 RMS(Int)= 0.00087324 Iteration 3 RMS(Cart)= 0.00018734 RMS(Int)= 0.00094022 Iteration 4 RMS(Cart)= 0.00006749 RMS(Int)= 0.00096792 Iteration 5 RMS(Cart)= 0.00002431 RMS(Int)= 0.00097831 Iteration 6 RMS(Cart)= 0.00000876 RMS(Int)= 0.00098210 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00098348 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00098397 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098415 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050654 -0.025140 0.072330 2 8 0 0.082027 0.119921 1.508312 3 6 0 1.290531 0.027549 2.094579 4 8 0 2.325627 0.426762 1.641403 5 1 0 -0.982925 0.142094 -0.217910 6 1 0 0.703731 0.702433 -0.407527 7 1 0 0.358675 -1.035982 -0.196127 8 1 0 1.172977 -0.357638 3.117440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443631 0.000000 3 C 2.372670 1.346374 0.000000 4 O 2.800304 2.268392 1.198400 0.000000 5 H 1.086505 2.028413 3.244893 3.805863 0.000000 6 H 1.089098 2.096730 2.657130 2.627671 1.787384 7 H 1.090297 2.077921 2.691986 3.063500 1.785561 8 H 3.262340 2.001881 1.099287 2.030411 4.002775 6 7 8 6 H 0.000000 7 H 1.784892 0.000000 8 H 3.710706 3.478931 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3214581 6.3823216 5.1569326 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4143125105 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002607 0.001630 0.000218 Rot= 0.999999 -0.000307 0.000341 -0.001371 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136856349 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000965787 0.007904815 -0.000828444 2 8 -0.000780272 -0.016821203 -0.001464604 3 6 -0.001775775 0.018860163 0.007190049 4 8 0.001583055 -0.009691680 -0.004811638 5 1 0.000012807 -0.000001788 -0.000035482 6 1 -0.000007462 0.000030265 -0.000008687 7 1 -0.000038416 -0.000026279 0.000002411 8 1 0.000040277 -0.000254292 -0.000043605 ------------------------------------------------------------------- Cartesian Forces: Max 0.018860163 RMS 0.006055395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012637141 RMS 0.003295898 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 37 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.05291 0.09868 0.10283 0.15283 Eigenvalues --- 0.15906 0.16568 0.19161 0.23692 0.27145 Eigenvalues --- 0.33523 0.34743 0.34789 0.34883 0.36227 Eigenvalues --- 0.39954 0.918841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.25817967D-06 EMin= 1.43856067D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01090176 RMS(Int)= 0.00006172 Iteration 2 RMS(Cart)= 0.00006742 RMS(Int)= 0.00000166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000166 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72807 0.00005 0.00000 -0.00009 -0.00009 2.72798 R2 2.05320 -0.00000 0.00000 0.00003 0.00003 2.05323 R3 2.05810 0.00002 0.00000 -0.00003 -0.00003 2.05807 R4 2.06036 0.00001 0.00000 0.00012 0.00012 2.06049 R5 2.54428 0.00027 0.00000 0.00084 0.00084 2.54512 R6 2.26465 -0.00004 0.00000 -0.00019 -0.00019 2.26446 R7 2.07735 0.00004 0.00000 0.00009 0.00009 2.07744 A1 1.84515 0.00004 0.00000 0.00066 0.00066 1.84581 A2 1.93704 -0.00000 0.00000 0.00001 0.00001 1.93704 A3 1.90916 -0.00001 0.00000 -0.00076 -0.00076 1.90840 A4 1.92828 -0.00003 0.00000 -0.00027 -0.00027 1.92801 A5 1.92376 -0.00004 0.00000 -0.00062 -0.00062 1.92314 A6 1.91928 0.00003 0.00000 0.00093 0.00093 1.92021 A7 2.03281 0.00015 0.00000 0.00088 0.00088 2.03368 A8 2.19909 0.00013 0.00000 0.00019 0.00018 2.19928 A9 1.91052 -0.00020 0.00000 0.00023 0.00022 1.91074 A10 2.16633 0.00072 0.00000 0.00022 0.00021 2.16654 D1 -3.07898 0.00001 0.00000 0.02057 0.02057 -3.05841 D2 -0.98772 0.00000 0.00000 0.02066 0.02066 -0.96707 D3 1.13306 0.00003 0.00000 0.02132 0.02132 1.15438 D4 0.62832 -0.01264 0.00000 0.00000 0.00000 0.62832 D5 -2.63864 -0.00690 0.00000 0.00545 0.00545 -2.63319 D6 2.99870 0.00647 0.00000 0.00621 0.00621 3.00491 Item Value Threshold Converged? Maximum Force 0.000268 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.028239 0.001800 NO RMS Displacement 0.010905 0.001200 NO Predicted change in Energy=-2.119227D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050496 -0.027369 0.072225 2 8 0 0.081278 0.113417 1.508599 3 6 0 1.290857 0.031072 2.095163 4 8 0 2.322138 0.441706 1.643768 5 1 0 -0.980630 0.151651 -0.219763 6 1 0 0.712121 0.694381 -0.404672 7 1 0 0.347420 -1.041196 -0.197738 8 1 0 1.177616 -0.363662 3.114918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443586 0.000000 3 C 2.373645 1.346818 0.000000 4 O 2.801810 2.268810 1.198298 0.000000 5 H 1.086520 2.028879 3.245470 3.803309 0.000000 6 H 1.089083 2.096685 2.650299 2.617652 1.787220 7 H 1.090362 2.077390 2.701338 3.080528 1.785241 8 H 3.262128 2.002454 1.099336 2.030475 4.005456 6 7 8 6 H 0.000000 7 H 1.785512 0.000000 8 H 3.704545 3.481662 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3350363 6.3757765 5.1539575 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3968104880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000516 -0.003354 0.000370 Rot= 0.999993 -0.001015 0.000119 -0.003584 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136858473 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000914474 0.007888704 -0.000791090 2 8 -0.000485061 -0.016590838 -0.001306165 3 6 -0.002065985 0.018075644 0.006859515 4 8 0.001653401 -0.009383044 -0.004755913 5 1 0.000000055 0.000002817 -0.000006288 6 1 -0.000000601 0.000003613 0.000001775 7 1 0.000001213 0.000001553 0.000001420 8 1 -0.000017498 0.000001552 -0.000003253 ------------------------------------------------------------------- Cartesian Forces: Max 0.018075644 RMS 0.005889028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012479773 RMS 0.003253596 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 37 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.12D-06 DEPred=-2.12D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 8.4853D-01 1.1131D-01 Trust test= 1.00D+00 RLast= 3.71D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.05312 0.09871 0.10297 0.15290 Eigenvalues --- 0.15901 0.16559 0.19159 0.23689 0.27141 Eigenvalues --- 0.33518 0.34742 0.34788 0.34883 0.36259 Eigenvalues --- 0.39956 0.918851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.42754715D-03 Quartic linear search produced a step of 0.00192. Iteration 1 RMS(Cart)= 0.00010771 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72798 0.00000 -0.00000 -0.00000 -0.00000 2.72798 R2 2.05323 0.00000 0.00000 0.00001 0.00001 2.05323 R3 2.05807 0.00000 -0.00000 0.00001 0.00001 2.05807 R4 2.06049 -0.00000 0.00000 -0.00000 -0.00000 2.06048 R5 2.54512 -0.00000 0.00000 -0.00000 0.00000 2.54512 R6 2.26446 -0.00000 -0.00000 0.00000 0.00000 2.26446 R7 2.07744 -0.00000 0.00000 0.00000 0.00000 2.07744 A1 1.84581 0.00001 0.00000 0.00006 0.00006 1.84587 A2 1.93704 -0.00001 0.00000 -0.00004 -0.00004 1.93700 A3 1.90840 -0.00000 -0.00000 -0.00001 -0.00001 1.90839 A4 1.92801 -0.00000 -0.00000 -0.00003 -0.00003 1.92798 A5 1.92314 0.00000 -0.00000 0.00002 0.00002 1.92316 A6 1.92021 0.00000 0.00000 0.00001 0.00001 1.92021 A7 2.03368 0.00001 0.00000 0.00003 0.00004 2.03372 A8 2.19928 0.00010 0.00000 -0.00004 -0.00004 2.19924 A9 1.91074 -0.00020 0.00000 -0.00011 -0.00011 1.91063 A10 2.16654 0.00071 0.00000 0.00014 0.00014 2.16668 D1 -3.05841 0.00000 0.00004 0.00019 0.00023 -3.05818 D2 -0.96707 0.00000 0.00004 0.00016 0.00020 -0.96686 D3 1.15438 -0.00000 0.00004 0.00014 0.00018 1.15456 D4 0.62832 -0.01248 0.00000 0.00000 0.00000 0.62832 D5 -2.63319 -0.00703 0.00001 -0.00002 -0.00000 -2.63320 D6 3.00491 0.00614 0.00001 -0.00004 -0.00002 3.00489 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000108 0.001200 YES Predicted change in Energy=-1.003263D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1983 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.7573 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9845 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3432 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4669 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1877 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0197 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5213 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0092 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4773 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.1336 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -175.2338 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -55.4088 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 66.1411 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 36.0 -DE/DX = -0.0125 ! ! D5 D(1,2,3,8) -150.8708 -DE/DX = -0.007 ! ! D6 D(2,3,4,8) 172.1686 -DE/DX = 0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400374 RMS(Int)= 0.00218447 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00218444 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218444 Iteration 1 RMS(Cart)= 0.00144255 RMS(Int)= 0.00078679 Iteration 2 RMS(Cart)= 0.00051966 RMS(Int)= 0.00087274 Iteration 3 RMS(Cart)= 0.00018716 RMS(Int)= 0.00093965 Iteration 4 RMS(Cart)= 0.00006740 RMS(Int)= 0.00096730 Iteration 5 RMS(Cart)= 0.00002427 RMS(Int)= 0.00097767 Iteration 6 RMS(Cart)= 0.00000874 RMS(Int)= 0.00098145 Iteration 7 RMS(Cart)= 0.00000315 RMS(Int)= 0.00098282 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00098332 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050119 -0.028034 0.072091 2 8 0 0.082217 0.116310 1.508082 3 6 0 1.291748 0.030666 2.094274 4 8 0 2.321683 0.450993 1.648756 5 1 0 -0.980380 0.154562 -0.219907 6 1 0 0.714526 0.689737 -0.406947 7 1 0 0.342694 -1.043776 -0.195403 8 1 0 1.178690 -0.370458 3.111555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443584 0.000000 3 C 2.373670 1.346819 0.000000 4 O 2.806303 2.268702 1.198302 0.000000 5 H 1.086523 2.028922 3.245512 3.805705 0.000000 6 H 1.089087 2.096657 2.650220 2.620280 1.787205 7 H 1.090360 2.077381 2.701435 3.090575 1.785256 8 H 3.260255 2.002578 1.099338 2.030023 4.004481 6 7 8 6 H 0.000000 7 H 1.785518 0.000000 8 H 3.703960 3.476811 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3901461 6.3595839 5.1507908 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3771875341 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002635 0.001736 0.000229 Rot= 0.999999 -0.000293 0.000351 -0.001302 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136514358 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926487 0.007975535 -0.000827169 2 8 -0.000648214 -0.016925068 -0.001568878 3 6 -0.002021612 0.018877943 0.007500980 4 8 0.001728654 -0.009674609 -0.005013040 5 1 0.000012962 -0.000001269 -0.000035411 6 1 -0.000005730 0.000032026 -0.000008597 7 1 -0.000037669 -0.000025498 0.000000243 8 1 0.000045122 -0.000259060 -0.000048129 ------------------------------------------------------------------- Cartesian Forces: Max 0.018877943 RMS 0.006099906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012748247 RMS 0.003324529 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 38 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00143 0.05311 0.09871 0.10296 0.15281 Eigenvalues --- 0.15901 0.16560 0.19159 0.23689 0.27142 Eigenvalues --- 0.33518 0.34742 0.34788 0.34883 0.36259 Eigenvalues --- 0.39956 0.918851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.33082684D-06 EMin= 1.42756588D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01091895 RMS(Int)= 0.00006193 Iteration 2 RMS(Cart)= 0.00006756 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72798 0.00005 0.00000 -0.00010 -0.00010 2.72788 R2 2.05323 -0.00000 0.00000 0.00004 0.00004 2.05327 R3 2.05808 0.00002 0.00000 -0.00002 -0.00002 2.05806 R4 2.06048 0.00001 0.00000 0.00012 0.00012 2.06060 R5 2.54512 0.00027 0.00000 0.00084 0.00084 2.54596 R6 2.26446 -0.00004 0.00000 -0.00019 -0.00019 2.26427 R7 2.07745 0.00005 0.00000 0.00009 0.00009 2.07754 A1 1.84587 0.00004 0.00000 0.00072 0.00072 1.84659 A2 1.93700 -0.00000 0.00000 -0.00006 -0.00006 1.93694 A3 1.90839 -0.00000 0.00000 -0.00074 -0.00074 1.90765 A4 1.92798 -0.00003 0.00000 -0.00031 -0.00031 1.92767 A5 1.92316 -0.00003 0.00000 -0.00058 -0.00058 1.92258 A6 1.92021 0.00003 0.00000 0.00093 0.00093 1.92115 A7 2.03372 0.00015 0.00000 0.00088 0.00088 2.03459 A8 2.19908 0.00013 0.00000 0.00015 0.00014 2.19922 A9 1.91091 -0.00020 0.00000 0.00026 0.00026 1.91117 A10 2.16569 0.00074 0.00000 0.00024 0.00024 2.16592 D1 -3.05818 0.00001 0.00000 0.02061 0.02061 -3.03757 D2 -0.96686 0.00000 0.00000 0.02064 0.02064 -0.94623 D3 1.15456 0.00003 0.00000 0.02127 0.02127 1.17583 D4 0.64577 -0.01275 0.00000 0.00000 0.00000 0.64577 D5 -2.62337 -0.00695 0.00000 0.00553 0.00553 -2.61784 D6 2.99629 0.00653 0.00000 0.00630 0.00630 3.00259 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.028044 0.001800 NO RMS Displacement 0.010922 0.001200 NO Predicted change in Energy=-2.155457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049969 -0.030275 0.072000 2 8 0 0.081488 0.109829 1.508370 3 6 0 1.292024 0.034190 2.094886 4 8 0 2.317929 0.465833 1.651168 5 1 0 -0.977885 0.164130 -0.221760 6 1 0 0.722844 0.681555 -0.404055 7 1 0 0.331393 -1.048826 -0.197028 8 1 0 1.183535 -0.376436 3.108918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443531 0.000000 3 C 2.374642 1.347264 0.000000 4 O 2.807763 2.269096 1.198199 0.000000 5 H 1.086542 2.029427 3.245955 3.802798 0.000000 6 H 1.089078 2.096563 2.643435 2.610512 1.787020 7 H 1.090422 2.076852 2.710831 3.107465 1.784960 8 H 3.260011 2.003176 1.099384 2.030099 4.007165 6 7 8 6 H 0.000000 7 H 1.786144 0.000000 8 H 3.697643 3.479588 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4035997 6.3532270 5.1479169 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3603131589 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000464 -0.003353 0.000384 Rot= 0.999993 -0.001011 0.000120 -0.003571 Ang= -0.43 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136516509 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000877277 0.007966340 -0.000794327 2 8 -0.000356682 -0.016694912 -0.001398947 3 6 -0.002301785 0.018086955 0.007149652 4 8 0.001797155 -0.009363090 -0.004947838 5 1 -0.000000078 0.000001850 -0.000005298 6 1 -0.000000463 0.000002610 0.000000107 7 1 0.000001817 0.000001696 0.000000497 8 1 -0.000017242 -0.000001449 -0.000003846 ------------------------------------------------------------------- Cartesian Forces: Max 0.018086955 RMS 0.005932256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012588433 RMS 0.003281580 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 38 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-06 DEPred=-2.16D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-02 DXNew= 8.4853D-01 1.1133D-01 Trust test= 9.98D-01 RLast= 3.71D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.05271 0.09874 0.10306 0.15288 Eigenvalues --- 0.15898 0.16552 0.19158 0.23689 0.27136 Eigenvalues --- 0.33512 0.34742 0.34788 0.34884 0.36289 Eigenvalues --- 0.39925 0.918871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.44047049D-03 Quartic linear search produced a step of -0.00251. Iteration 1 RMS(Cart)= 0.00012907 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72788 0.00000 0.00000 -0.00000 -0.00000 2.72788 R2 2.05327 0.00000 -0.00000 0.00000 0.00000 2.05327 R3 2.05806 0.00000 0.00000 0.00001 0.00001 2.05807 R4 2.06060 -0.00000 -0.00000 -0.00001 -0.00001 2.06059 R5 2.54596 -0.00000 -0.00000 -0.00000 -0.00000 2.54596 R6 2.26427 -0.00000 0.00000 0.00000 0.00000 2.26427 R7 2.07754 -0.00000 -0.00000 0.00000 0.00000 2.07754 A1 1.84659 0.00001 -0.00000 0.00005 0.00004 1.84663 A2 1.93694 -0.00000 0.00000 -0.00003 -0.00003 1.93691 A3 1.90765 0.00000 0.00000 0.00001 0.00001 1.90766 A4 1.92767 -0.00000 0.00000 -0.00004 -0.00003 1.92763 A5 1.92258 0.00000 0.00000 0.00003 0.00003 1.92261 A6 1.92115 -0.00000 -0.00000 -0.00001 -0.00001 1.92114 A7 2.03459 0.00000 -0.00000 0.00002 0.00002 2.03462 A8 2.19922 0.00010 -0.00000 -0.00004 -0.00004 2.19918 A9 1.91117 -0.00021 -0.00000 -0.00010 -0.00010 1.91107 A10 2.16592 0.00072 -0.00000 0.00015 0.00014 2.16607 D1 -3.03757 0.00000 -0.00005 -0.00016 -0.00021 -3.03778 D2 -0.94623 -0.00000 -0.00005 -0.00019 -0.00024 -0.94647 D3 1.17583 -0.00000 -0.00005 -0.00021 -0.00027 1.17556 D4 0.64577 -0.01259 -0.00000 0.00000 0.00000 0.64577 D5 -2.61784 -0.00709 -0.00001 0.00002 0.00001 -2.61784 D6 3.00259 0.00620 -0.00002 0.00000 -0.00001 3.00258 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000272 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-4.090007D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3473 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1982 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.8019 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9787 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3003 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4471 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1556 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0735 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5737 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0063 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.5022 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.0984 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -174.0399 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -54.2148 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 67.3701 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 37.0 -DE/DX = -0.0126 ! ! D5 D(1,2,3,8) -149.9914 -DE/DX = -0.0071 ! ! D6 D(2,3,4,8) 172.0356 -DE/DX = 0.0062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400458 RMS(Int)= 0.00218407 Iteration 2 RMS(Cart)= 0.00001480 RMS(Int)= 0.00218403 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218403 Iteration 1 RMS(Cart)= 0.00144232 RMS(Int)= 0.00078635 Iteration 2 RMS(Cart)= 0.00051938 RMS(Int)= 0.00087223 Iteration 3 RMS(Cart)= 0.00018699 RMS(Int)= 0.00093906 Iteration 4 RMS(Cart)= 0.00006732 RMS(Int)= 0.00096668 Iteration 5 RMS(Cart)= 0.00002423 RMS(Int)= 0.00097703 Iteration 6 RMS(Cart)= 0.00000872 RMS(Int)= 0.00098080 Iteration 7 RMS(Cart)= 0.00000314 RMS(Int)= 0.00098217 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00098266 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049594 -0.030897 0.071866 2 8 0 0.082434 0.112897 1.507842 3 6 0 1.292931 0.033771 2.093975 4 8 0 2.317453 0.474744 1.656270 5 1 0 -0.977629 0.166796 -0.221918 6 1 0 0.725020 0.677030 -0.406403 7 1 0 0.326890 -1.051246 -0.194610 8 1 0 1.184603 -0.383096 3.105478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443531 0.000000 3 C 2.374657 1.347263 0.000000 4 O 2.812329 2.268981 1.198202 0.000000 5 H 1.086545 2.029461 3.245998 3.805258 0.000000 6 H 1.089083 2.096544 2.643520 2.613691 1.787005 7 H 1.090420 2.076856 2.710742 3.117169 1.784977 8 H 3.258080 2.003303 1.099386 2.029641 4.006145 6 7 8 6 H 0.000000 7 H 1.786141 0.000000 8 H 3.697078 3.474575 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4602579 6.3368610 5.1447153 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3404916192 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002663 0.001863 0.000239 Rot= 0.999999 -0.000273 0.000360 -0.001215 Ang= -0.15 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136169601 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000887733 0.008039947 -0.000826002 2 8 -0.000519046 -0.017010657 -0.001670262 3 6 -0.002262186 0.018872787 0.007805458 4 8 0.001870850 -0.009645040 -0.005210149 5 1 0.000013031 -0.000001164 -0.000034890 6 1 -0.000003959 0.000033357 -0.000008899 7 1 -0.000036566 -0.000024717 -0.000002325 8 1 0.000050142 -0.000264513 -0.000052931 ------------------------------------------------------------------- Cartesian Forces: Max 0.018872787 RMS 0.006139048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012849108 RMS 0.003350489 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 39 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.05271 0.09874 0.10306 0.15280 Eigenvalues --- 0.15898 0.16552 0.19158 0.23689 0.27137 Eigenvalues --- 0.33512 0.34742 0.34788 0.34884 0.36289 Eigenvalues --- 0.39925 0.918871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.35376758D-06 EMin= 1.44049206D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01059280 RMS(Int)= 0.00005839 Iteration 2 RMS(Cart)= 0.00006349 RMS(Int)= 0.00000176 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000176 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72788 0.00005 0.00000 -0.00011 -0.00011 2.72776 R2 2.05327 -0.00000 0.00000 0.00004 0.00004 2.05331 R3 2.05807 0.00002 0.00000 -0.00000 -0.00000 2.05807 R4 2.06059 0.00001 0.00000 0.00011 0.00011 2.06070 R5 2.54596 0.00027 0.00000 0.00084 0.00084 2.54679 R6 2.26427 -0.00005 0.00000 -0.00020 -0.00020 2.26408 R7 2.07754 0.00005 0.00000 0.00009 0.00009 2.07762 A1 1.84663 0.00004 0.00000 0.00076 0.00076 1.84739 A2 1.93691 -0.00001 0.00000 -0.00012 -0.00012 1.93680 A3 1.90766 0.00000 0.00000 -0.00070 -0.00070 1.90696 A4 1.92763 -0.00003 0.00000 -0.00036 -0.00036 1.92727 A5 1.92261 -0.00003 0.00000 -0.00053 -0.00053 1.92207 A6 1.92114 0.00003 0.00000 0.00091 0.00091 1.92205 A7 2.03462 0.00014 0.00000 0.00086 0.00086 2.03548 A8 2.19902 0.00013 0.00000 0.00010 0.00009 2.19911 A9 1.91136 -0.00020 0.00000 0.00031 0.00030 1.91166 A10 2.16506 0.00077 0.00000 0.00027 0.00026 2.16533 D1 -3.03778 0.00002 0.00000 0.01995 0.01995 -3.01782 D2 -0.94647 -0.00000 0.00000 0.01992 0.01992 -0.92655 D3 1.17556 0.00003 0.00000 0.02052 0.02052 1.19608 D4 0.66322 -0.01285 0.00000 0.00000 0.00000 0.66322 D5 -2.60802 -0.00700 0.00000 0.00562 0.00562 -2.60240 D6 2.99398 0.00659 0.00000 0.00639 0.00639 3.00038 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.026968 0.001800 NO RMS Displacement 0.010596 0.001200 NO Predicted change in Energy=-2.166845D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049455 -0.033076 0.071795 2 8 0 0.081741 0.106701 1.508119 3 6 0 1.293147 0.037232 2.094615 4 8 0 2.313577 0.489015 1.658662 5 1 0 -0.975024 0.176053 -0.223729 6 1 0 0.732993 0.668980 -0.403594 7 1 0 0.315908 -1.055987 -0.196152 8 1 0 1.189500 -0.388918 3.102784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443471 0.000000 3 C 2.375609 1.347705 0.000000 4 O 2.813712 2.269344 1.198099 0.000000 5 H 1.086566 2.029990 3.246320 3.802136 0.000000 6 H 1.089082 2.096410 2.637030 2.604522 1.786798 7 H 1.090478 2.076348 2.719879 3.133377 1.784710 8 H 3.257794 2.003927 1.099432 2.029730 4.008746 6 7 8 6 H 0.000000 7 H 1.786758 0.000000 8 H 3.690831 3.477230 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4732079 6.3308107 5.1420025 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3244410719 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000407 -0.003226 0.000392 Rot= 0.999994 -0.000965 0.000120 -0.003437 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136171759 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000844169 0.008038909 -0.000799140 2 8 -0.000238080 -0.016783915 -0.001486875 3 6 -0.002525943 0.018080662 0.007431361 4 8 0.001934776 -0.009333471 -0.005134582 5 1 -0.000000266 0.000000409 -0.000003563 6 1 -0.000000201 0.000001039 -0.000001778 7 1 0.000002366 0.000001581 -0.000000833 8 1 -0.000016821 -0.000005215 -0.000004589 ------------------------------------------------------------------- Cartesian Forces: Max 0.018080662 RMS 0.005971040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012688573 RMS 0.003307337 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 39 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-06 DEPred=-2.17D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-02 DXNew= 8.4853D-01 1.0784D-01 Trust test= 9.96D-01 RLast= 3.59D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00148 0.05168 0.09878 0.10311 0.15287 Eigenvalues --- 0.15898 0.16545 0.19159 0.23692 0.27130 Eigenvalues --- 0.33506 0.34742 0.34787 0.34884 0.36314 Eigenvalues --- 0.39858 0.918901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.47584875D-03 Quartic linear search produced a step of -0.00459. Iteration 1 RMS(Cart)= 0.00032266 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72776 0.00000 0.00000 0.00000 0.00000 2.72777 R2 2.05331 0.00000 -0.00000 0.00000 0.00000 2.05332 R3 2.05807 0.00000 0.00000 0.00001 0.00001 2.05808 R4 2.06070 -0.00000 -0.00000 -0.00001 -0.00001 2.06070 R5 2.54679 0.00000 -0.00000 0.00000 -0.00000 2.54679 R6 2.26408 -0.00000 0.00000 -0.00000 0.00000 2.26408 R7 2.07762 -0.00000 -0.00000 0.00000 0.00000 2.07763 A1 1.84739 0.00001 -0.00000 0.00003 0.00002 1.84742 A2 1.93680 -0.00000 0.00000 -0.00002 -0.00002 1.93678 A3 1.90696 0.00000 0.00000 0.00002 0.00002 1.90698 A4 1.92727 -0.00000 0.00000 -0.00003 -0.00003 1.92724 A5 1.92207 -0.00000 0.00000 0.00003 0.00003 1.92210 A6 1.92205 -0.00000 -0.00000 -0.00002 -0.00002 1.92203 A7 2.03548 0.00000 -0.00000 0.00001 0.00001 2.03549 A8 2.19911 0.00011 -0.00000 -0.00005 -0.00005 2.19907 A9 1.91166 -0.00021 -0.00000 -0.00010 -0.00010 1.91155 A10 2.16533 0.00074 -0.00000 0.00015 0.00015 2.16548 D1 -3.01782 0.00000 -0.00009 -0.00051 -0.00061 -3.01843 D2 -0.92655 -0.00000 -0.00009 -0.00055 -0.00064 -0.92719 D3 1.19608 -0.00000 -0.00009 -0.00057 -0.00066 1.19542 D4 0.66322 -0.01269 -0.00000 0.00000 0.00000 0.66323 D5 -2.60240 -0.00713 -0.00003 0.00006 0.00003 -2.60237 D6 3.00038 0.00625 -0.00003 0.00004 0.00002 3.00039 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000760 0.001800 YES RMS Displacement 0.000323 0.001200 YES Predicted change in Energy=-3.294679D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3477 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.8479 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9702 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2608 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4245 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1266 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1254 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6244 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9999 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.5298 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.0642 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -172.9086 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -53.0875 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 68.5305 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 38.0 -DE/DX = -0.0127 ! ! D5 D(1,2,3,8) -149.1066 -DE/DX = -0.0071 ! ! D6 D(2,3,4,8) 171.9089 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400556 RMS(Int)= 0.00218366 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00218362 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218362 Iteration 1 RMS(Cart)= 0.00144213 RMS(Int)= 0.00078591 Iteration 2 RMS(Cart)= 0.00051911 RMS(Int)= 0.00087173 Iteration 3 RMS(Cart)= 0.00018682 RMS(Int)= 0.00093848 Iteration 4 RMS(Cart)= 0.00006723 RMS(Int)= 0.00096605 Iteration 5 RMS(Cart)= 0.00002419 RMS(Int)= 0.00097638 Iteration 6 RMS(Cart)= 0.00000871 RMS(Int)= 0.00098015 Iteration 7 RMS(Cart)= 0.00000313 RMS(Int)= 0.00098151 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00098200 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049082 -0.033657 0.071661 2 8 0 0.082691 0.109930 1.507580 3 6 0 1.294070 0.036808 2.093685 4 8 0 2.313087 0.497586 1.663877 5 1 0 -0.974767 0.178495 -0.223901 6 1 0 0.734964 0.664562 -0.406009 7 1 0 0.311607 -1.058266 -0.193656 8 1 0 1.190562 -0.395458 3.099264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443472 0.000000 3 C 2.375614 1.347704 0.000000 4 O 2.818349 2.269224 1.198102 0.000000 5 H 1.086568 2.030011 3.246367 3.804669 0.000000 6 H 1.089088 2.096402 2.637261 2.608214 1.786786 7 H 1.090475 2.076364 2.719623 3.142774 1.784727 8 H 3.255803 2.004059 1.099434 2.029267 4.007679 6 7 8 6 H 0.000000 7 H 1.786745 0.000000 8 H 3.690278 3.472060 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5314237 6.3142714 5.1387629 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3043875110 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002693 0.001982 0.000248 Rot= 0.999999 -0.000255 0.000370 -0.001137 Ang= -0.14 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135822299 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000852219 0.008098758 -0.000826251 2 8 -0.000398162 -0.017080450 -0.001766250 3 6 -0.002491378 0.018848187 0.008100557 4 8 0.002006600 -0.009605463 -0.005401700 5 1 0.000013009 -0.000001363 -0.000034062 6 1 -0.000002174 0.000034319 -0.000009265 7 1 -0.000035222 -0.000024007 -0.000005161 8 1 0.000055108 -0.000269982 -0.000057868 ------------------------------------------------------------------- Cartesian Forces: Max 0.018848187 RMS 0.006173372 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012941389 RMS 0.003374210 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 40 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00148 0.05168 0.09878 0.10310 0.15278 Eigenvalues --- 0.15898 0.16545 0.19159 0.23692 0.27131 Eigenvalues --- 0.33506 0.34742 0.34787 0.34884 0.36314 Eigenvalues --- 0.39858 0.918891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.35331494D-06 EMin= 1.47587361D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01000281 RMS(Int)= 0.00005229 Iteration 2 RMS(Cart)= 0.00005655 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72777 0.00004 0.00000 -0.00012 -0.00012 2.72764 R2 2.05332 -0.00000 0.00000 0.00004 0.00004 2.05336 R3 2.05808 0.00002 0.00000 0.00002 0.00002 2.05809 R4 2.06070 0.00002 0.00000 0.00010 0.00010 2.06080 R5 2.54679 0.00028 0.00000 0.00083 0.00083 2.54762 R6 2.26408 -0.00005 0.00000 -0.00020 -0.00020 2.26389 R7 2.07763 0.00005 0.00000 0.00008 0.00008 2.07771 A1 1.84742 0.00004 0.00000 0.00078 0.00078 1.84819 A2 1.93678 -0.00001 0.00000 -0.00016 -0.00016 1.93662 A3 1.90698 0.00001 0.00000 -0.00063 -0.00063 1.90635 A4 1.92724 -0.00003 0.00000 -0.00040 -0.00040 1.92684 A5 1.92210 -0.00003 0.00000 -0.00048 -0.00048 1.92162 A6 1.92203 0.00003 0.00000 0.00087 0.00087 1.92290 A7 2.03549 0.00014 0.00000 0.00083 0.00083 2.03632 A8 2.19890 0.00012 0.00000 0.00004 0.00004 2.19894 A9 1.91184 -0.00020 0.00000 0.00035 0.00035 1.91219 A10 2.16446 0.00079 0.00000 0.00030 0.00029 2.16475 D1 -3.01843 0.00001 0.00000 0.01876 0.01876 -2.99967 D2 -0.92719 -0.00000 0.00000 0.01866 0.01866 -0.90853 D3 1.19542 0.00003 0.00000 0.01923 0.01923 1.21465 D4 0.68068 -0.01294 0.00000 0.00000 0.00000 0.68068 D5 -2.59255 -0.00704 0.00000 0.00572 0.00572 -2.58683 D6 2.99180 0.00664 0.00000 0.00651 0.00651 2.99831 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.025235 0.001800 NO RMS Displacement 0.010006 0.001200 NO Predicted change in Energy=-2.166523D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048956 -0.035715 0.071614 2 8 0 0.082036 0.104227 1.507840 3 6 0 1.294218 0.040160 2.094354 4 8 0 2.309226 0.510939 1.666189 5 1 0 -0.972139 0.187191 -0.225642 6 1 0 0.742394 0.656857 -0.403377 7 1 0 0.301230 -1.062607 -0.195037 8 1 0 1.195377 -0.401052 3.096559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443406 0.000000 3 C 2.376533 1.348142 0.000000 4 O 2.819632 2.269551 1.197998 0.000000 5 H 1.086592 2.030548 3.246594 3.801472 0.000000 6 H 1.089096 2.096240 2.631252 2.599877 1.786561 7 H 1.090528 2.075894 2.728265 3.157889 1.784489 8 H 3.255464 2.004710 1.099479 2.029371 4.010134 6 7 8 6 H 0.000000 7 H 1.787342 0.000000 8 H 3.684280 3.474444 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5435453 6.3086124 5.1362555 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2892673110 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000350 -0.002999 0.000395 Rot= 0.999994 -0.000886 0.000119 -0.003211 Ang= -0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135824458 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000816776 0.008106123 -0.000806461 2 8 -0.000132411 -0.016859215 -0.001567899 3 6 -0.002734254 0.018057627 0.007701622 4 8 0.002064021 -0.009295403 -0.005314997 5 1 -0.000000480 -0.000001144 -0.000001524 6 1 0.000000149 -0.000000743 -0.000003269 7 1 0.000002741 0.000001217 -0.000002205 8 1 -0.000016543 -0.000008461 -0.000005266 ------------------------------------------------------------------- Cartesian Forces: Max 0.018057627 RMS 0.006005272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012780897 RMS 0.003331052 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 40 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-06 DEPred=-2.17D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.39D-02 DXNew= 8.4853D-01 1.0168D-01 Trust test= 9.97D-01 RLast= 3.39D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.05018 0.09882 0.10310 0.15287 Eigenvalues --- 0.15900 0.16540 0.19162 0.23697 0.27127 Eigenvalues --- 0.33500 0.34742 0.34786 0.34884 0.36331 Eigenvalues --- 0.39767 0.918921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07566501D-08 EMin= 1.52644540D-03 Quartic linear search produced a step of -0.00391. Iteration 1 RMS(Cart)= 0.00044610 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72764 0.00000 0.00000 0.00000 0.00000 2.72765 R2 2.05336 0.00000 -0.00000 0.00000 0.00000 2.05336 R3 2.05809 0.00000 -0.00000 0.00001 0.00001 2.05810 R4 2.06080 -0.00000 -0.00000 -0.00000 -0.00001 2.06079 R5 2.54762 0.00000 -0.00000 0.00000 -0.00000 2.54762 R6 2.26389 -0.00000 0.00000 -0.00000 -0.00000 2.26389 R7 2.07771 0.00000 -0.00000 0.00000 0.00000 2.07772 A1 1.84819 0.00000 -0.00000 0.00001 0.00001 1.84820 A2 1.93662 0.00000 0.00000 -0.00000 -0.00000 1.93662 A3 1.90635 0.00000 0.00000 0.00003 0.00004 1.90639 A4 1.92684 -0.00000 0.00000 -0.00002 -0.00002 1.92681 A5 1.92162 -0.00000 0.00000 0.00002 0.00002 1.92164 A6 1.92290 -0.00000 -0.00000 -0.00003 -0.00004 1.92286 A7 2.03632 0.00000 -0.00000 -0.00000 -0.00000 2.03631 A8 2.19894 0.00011 -0.00000 -0.00005 -0.00005 2.19889 A9 1.91219 -0.00022 -0.00000 -0.00010 -0.00010 1.91209 A10 2.16475 0.00076 -0.00000 0.00016 0.00015 2.16491 D1 -2.99967 -0.00000 -0.00007 -0.00079 -0.00086 -3.00053 D2 -0.90853 -0.00000 -0.00007 -0.00081 -0.00089 -0.90942 D3 1.21465 -0.00000 -0.00008 -0.00084 -0.00091 1.21373 D4 0.68068 -0.01278 -0.00000 0.00000 0.00000 0.68068 D5 -2.58683 -0.00718 -0.00002 0.00008 0.00006 -2.58677 D6 2.99831 0.00630 -0.00003 0.00007 0.00005 2.99836 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-1.628715D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3481 -DE/DX = 0.0 ! ! R6 R(3,4) 1.198 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.8937 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9601 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2259 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.3996 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1005 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1741 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6724 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.99 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.5605 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.0311 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -171.8684 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -52.0551 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 69.5941 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 39.0 -DE/DX = -0.0128 ! ! D5 D(1,2,3,8) -148.2146 -DE/DX = -0.0072 ! ! D6 D(2,3,4,8) 171.7904 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400668 RMS(Int)= 0.00218325 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00218321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218321 Iteration 1 RMS(Cart)= 0.00144199 RMS(Int)= 0.00078546 Iteration 2 RMS(Cart)= 0.00051887 RMS(Int)= 0.00087122 Iteration 3 RMS(Cart)= 0.00018666 RMS(Int)= 0.00093790 Iteration 4 RMS(Cart)= 0.00006715 RMS(Int)= 0.00096543 Iteration 5 RMS(Cart)= 0.00002415 RMS(Int)= 0.00097574 Iteration 6 RMS(Cart)= 0.00000869 RMS(Int)= 0.00097949 Iteration 7 RMS(Cart)= 0.00000313 RMS(Int)= 0.00098085 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00098134 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00098152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048584 -0.036271 0.071480 2 8 0 0.082985 0.107562 1.507292 3 6 0 1.295157 0.039746 2.093403 4 8 0 2.308705 0.519272 1.671526 5 1 0 -0.971872 0.189475 -0.225832 6 1 0 0.744224 0.652495 -0.405835 7 1 0 0.297057 -1.064781 -0.192482 8 1 0 1.196455 -0.407497 3.092949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443408 0.000000 3 C 2.376531 1.348142 0.000000 4 O 2.824345 2.269428 1.198001 0.000000 5 H 1.086594 2.030555 3.246643 3.804066 0.000000 6 H 1.089102 2.096245 2.631574 2.603993 1.786553 7 H 1.090526 2.075921 2.727903 3.167093 1.784503 8 H 3.253413 2.004847 1.099482 2.028902 4.009031 6 7 8 6 H 0.000000 7 H 1.787321 0.000000 8 H 3.683692 3.469150 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6033951 6.2918828 5.1329666 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2689348035 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002725 0.002075 0.000258 Rot= 0.999999 -0.000246 0.000380 -0.001084 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135472670 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000821555 0.008151779 -0.000828654 2 8 -0.000288408 -0.017135714 -0.001855069 3 6 -0.002705670 0.018805447 0.008383752 4 8 0.002134064 -0.009557118 -0.005586652 5 1 0.000012926 -0.000001589 -0.000033196 6 1 -0.000000457 0.000035149 -0.000009402 7 1 -0.000033812 -0.000023358 -0.000008033 8 1 0.000059802 -0.000274597 -0.000062747 ------------------------------------------------------------------- Cartesian Forces: Max 0.018805447 RMS 0.006202868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013025651 RMS 0.003395834 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 41 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00153 0.05018 0.09882 0.10309 0.15278 Eigenvalues --- 0.15900 0.16540 0.19162 0.23697 0.27128 Eigenvalues --- 0.33501 0.34742 0.34786 0.34884 0.36331 Eigenvalues --- 0.39767 0.918921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.35170164D-06 EMin= 1.52647394D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00927977 RMS(Int)= 0.00004532 Iteration 2 RMS(Cart)= 0.00004866 RMS(Int)= 0.00000190 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000190 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72765 0.00004 0.00000 -0.00013 -0.00013 2.72752 R2 2.05336 -0.00000 0.00000 0.00005 0.00005 2.05341 R3 2.05810 0.00003 0.00000 0.00003 0.00003 2.05814 R4 2.06080 0.00002 0.00000 0.00009 0.00009 2.06089 R5 2.54762 0.00028 0.00000 0.00082 0.00082 2.54844 R6 2.26389 -0.00005 0.00000 -0.00020 -0.00020 2.26369 R7 2.07772 0.00005 0.00000 0.00008 0.00008 2.07780 A1 1.84820 0.00004 0.00000 0.00077 0.00077 1.84897 A2 1.93662 -0.00001 0.00000 -0.00019 -0.00019 1.93643 A3 1.90639 0.00001 0.00000 -0.00056 -0.00056 1.90583 A4 1.92681 -0.00003 0.00000 -0.00044 -0.00044 1.92638 A5 1.92164 -0.00003 0.00000 -0.00044 -0.00044 1.92120 A6 1.92286 0.00002 0.00000 0.00082 0.00082 1.92368 A7 2.03631 0.00013 0.00000 0.00078 0.00078 2.03710 A8 2.19872 0.00012 0.00000 -0.00001 -0.00002 2.19871 A9 1.91238 -0.00020 0.00000 0.00040 0.00039 1.91278 A10 2.16387 0.00081 0.00000 0.00033 0.00032 2.16420 D1 -3.00053 0.00001 0.00000 0.01729 0.01729 -2.98324 D2 -0.90942 -0.00000 0.00000 0.01713 0.01713 -0.89229 D3 1.21373 0.00003 0.00000 0.01766 0.01766 1.23140 D4 0.69813 -0.01303 0.00000 0.00000 0.00000 0.69813 D5 -2.57696 -0.00708 0.00000 0.00585 0.00585 -2.57112 D6 2.98976 0.00668 0.00000 0.00665 0.00665 2.99641 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.023188 0.001800 NO RMS Displacement 0.009283 0.001200 NO Predicted change in Energy=-2.165588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048471 -0.038178 0.071461 2 8 0 0.082364 0.102461 1.507532 3 6 0 1.295236 0.042969 2.094101 4 8 0 2.304953 0.531542 1.673721 5 1 0 -0.969288 0.197481 -0.227492 6 1 0 0.751022 0.645256 -0.403427 7 1 0 0.287436 -1.068694 -0.193657 8 1 0 1.201103 -0.412837 3.090262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443339 0.000000 3 C 2.377410 1.348577 0.000000 4 O 2.825514 2.269720 1.197895 0.000000 5 H 1.086619 2.031086 3.246804 3.800903 0.000000 6 H 1.089119 2.096066 2.626131 2.596570 1.786315 7 H 1.090576 2.075500 2.735926 3.180916 1.784292 8 H 3.253012 2.005528 1.099526 2.029021 4.011306 6 7 8 6 H 0.000000 7 H 1.787888 0.000000 8 H 3.678042 3.471175 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6144866 6.2866534 5.1306864 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2547659259 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000294 -0.002721 0.000396 Rot= 0.999995 -0.000790 0.000118 -0.002938 Ang= -0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135474831 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795231 0.008166904 -0.000816463 2 8 -0.000039743 -0.016920874 -0.001641099 3 6 -0.002925680 0.018017089 0.007958626 4 8 0.002184149 -0.009249031 -0.005488388 5 1 -0.000000673 -0.000002385 0.000000276 6 1 0.000000445 -0.000002239 -0.000004059 7 1 0.000002917 0.000000765 -0.000003217 8 1 -0.000016646 -0.000010230 -0.000005676 ------------------------------------------------------------------- Cartesian Forces: Max 0.018017089 RMS 0.006034487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012865179 RMS 0.003352667 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 41 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-06 DEPred=-2.17D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.14D-02 DXNew= 8.4853D-01 9.4209D-02 Trust test= 9.98D-01 RLast= 3.14D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00158 0.04849 0.09886 0.10305 0.15287 Eigenvalues --- 0.15904 0.16537 0.19166 0.23703 0.27126 Eigenvalues --- 0.33496 0.34743 0.34785 0.34884 0.36341 Eigenvalues --- 0.39669 0.918941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.30356576D-08 EMin= 1.58440729D-03 Quartic linear search produced a step of -0.00260. Iteration 1 RMS(Cart)= 0.00050752 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72752 0.00001 0.00000 0.00000 0.00000 2.72752 R2 2.05341 0.00000 -0.00000 0.00000 0.00000 2.05341 R3 2.05814 0.00000 -0.00000 0.00001 0.00001 2.05815 R4 2.06089 0.00000 -0.00000 -0.00000 -0.00000 2.06089 R5 2.54844 0.00000 -0.00000 0.00000 0.00000 2.54844 R6 2.26369 -0.00001 0.00000 -0.00000 -0.00000 2.26369 R7 2.07780 0.00000 -0.00000 0.00000 0.00000 2.07781 A1 1.84897 -0.00000 -0.00000 -0.00001 -0.00001 1.84896 A2 1.93643 0.00001 0.00000 0.00001 0.00001 1.93644 A3 1.90583 0.00000 0.00000 0.00004 0.00004 1.90588 A4 1.92638 -0.00000 0.00000 -0.00001 -0.00001 1.92636 A5 1.92120 -0.00000 0.00000 0.00002 0.00002 1.92122 A6 1.92368 -0.00001 -0.00000 -0.00004 -0.00005 1.92364 A7 2.03710 -0.00000 -0.00000 -0.00001 -0.00001 2.03708 A8 2.19871 0.00011 0.00000 -0.00005 -0.00005 2.19866 A9 1.91278 -0.00022 -0.00000 -0.00010 -0.00010 1.91268 A10 2.16420 0.00077 -0.00000 0.00016 0.00016 2.16435 D1 -2.98324 -0.00000 -0.00005 -0.00095 -0.00099 -2.98423 D2 -0.89229 -0.00000 -0.00004 -0.00096 -0.00101 -0.89330 D3 1.23140 -0.00000 -0.00005 -0.00099 -0.00103 1.23037 D4 0.69813 -0.01287 -0.00000 0.00000 0.00000 0.69813 D5 -2.57112 -0.00722 -0.00002 0.00009 0.00008 -2.57104 D6 2.99641 0.00634 -0.00002 0.00008 0.00007 2.99648 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000507 0.001200 YES Predicted change in Energy=-2.688891D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3486 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1979 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.9382 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9493 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1962 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.3732 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0769 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.219 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7171 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9767 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.5941 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.9993 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -170.9271 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -51.1247 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 70.5538 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 40.0 -DE/DX = -0.0129 ! ! D5 D(1,2,3,8) -147.3143 -DE/DX = -0.0072 ! ! D6 D(2,3,4,8) 171.6817 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400794 RMS(Int)= 0.00218284 Iteration 2 RMS(Cart)= 0.00001474 RMS(Int)= 0.00218280 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218280 Iteration 1 RMS(Cart)= 0.00144190 RMS(Int)= 0.00078502 Iteration 2 RMS(Cart)= 0.00051864 RMS(Int)= 0.00087071 Iteration 3 RMS(Cart)= 0.00018651 RMS(Int)= 0.00093732 Iteration 4 RMS(Cart)= 0.00006707 RMS(Int)= 0.00096481 Iteration 5 RMS(Cart)= 0.00002412 RMS(Int)= 0.00097509 Iteration 6 RMS(Cart)= 0.00000867 RMS(Int)= 0.00097884 Iteration 7 RMS(Cart)= 0.00000312 RMS(Int)= 0.00098020 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00098069 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00098086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048099 -0.038722 0.071325 2 8 0 0.083313 0.105852 1.506976 3 6 0 1.296194 0.042573 2.093130 4 8 0 2.304387 0.539719 1.679184 5 1 0 -0.969001 0.199666 -0.227707 6 1 0 0.752760 0.640909 -0.405902 7 1 0 0.283328 -1.070794 -0.191063 8 1 0 1.202216 -0.419201 3.086557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443341 0.000000 3 C 2.377402 1.348577 0.000000 4 O 2.830308 2.269597 1.197898 0.000000 5 H 1.086620 2.031081 3.246855 3.803543 0.000000 6 H 1.089124 2.096079 2.626497 2.601033 1.786313 7 H 1.090575 2.075533 2.735511 3.190025 1.784304 8 H 3.250903 2.005667 1.099529 2.028548 4.010177 6 7 8 6 H 0.000000 7 H 1.787862 0.000000 8 H 3.677379 3.465793 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6760658 6.2697190 5.1273380 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2341341183 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002760 0.002142 0.000268 Rot= 0.999999 -0.000244 0.000389 -0.001054 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135120934 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000796497 0.008198626 -0.000833452 2 8 -0.000191016 -0.017177059 -0.001935938 3 6 -0.002903609 0.018745749 0.008653854 4 8 0.002252482 -0.009500864 -0.005764419 5 1 0.000012816 -0.000001657 -0.000032454 6 1 0.000001108 0.000036011 -0.000009307 7 1 -0.000032448 -0.000022711 -0.000010801 8 1 0.000064169 -0.000278094 -0.000067482 ------------------------------------------------------------------- Cartesian Forces: Max 0.018745749 RMS 0.006227507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013101967 RMS 0.003415376 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 42 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00158 0.04849 0.09886 0.10305 0.15277 Eigenvalues --- 0.15903 0.16537 0.19166 0.23703 0.27127 Eigenvalues --- 0.33496 0.34743 0.34785 0.34884 0.36341 Eigenvalues --- 0.39669 0.918941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.35538977D-06 EMin= 1.58443955D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00851030 RMS(Int)= 0.00003854 Iteration 2 RMS(Cart)= 0.00004101 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72752 0.00004 0.00000 -0.00014 -0.00014 2.72738 R2 2.05341 -0.00000 0.00000 0.00005 0.00005 2.05346 R3 2.05815 0.00003 0.00000 0.00005 0.00005 2.05819 R4 2.06089 0.00002 0.00000 0.00009 0.00009 2.06097 R5 2.54844 0.00028 0.00000 0.00082 0.00082 2.54926 R6 2.26370 -0.00006 0.00000 -0.00020 -0.00020 2.26350 R7 2.07781 0.00005 0.00000 0.00008 0.00008 2.07789 A1 1.84896 0.00004 0.00000 0.00075 0.00075 1.84971 A2 1.93644 -0.00001 0.00000 -0.00020 -0.00020 1.93624 A3 1.90588 0.00001 0.00000 -0.00047 -0.00047 1.90541 A4 1.92636 -0.00003 0.00000 -0.00046 -0.00046 1.92590 A5 1.92122 -0.00003 0.00000 -0.00040 -0.00039 1.92083 A6 1.92364 0.00002 0.00000 0.00076 0.00076 1.92440 A7 2.03708 0.00013 0.00000 0.00073 0.00073 2.03782 A8 2.19849 0.00012 0.00000 -0.00006 -0.00007 2.19842 A9 1.91297 -0.00020 0.00000 0.00045 0.00044 1.91342 A10 2.16331 0.00082 0.00000 0.00036 0.00035 2.16366 D1 -2.98423 0.00001 0.00000 0.01571 0.01571 -2.96852 D2 -0.89330 -0.00000 0.00000 0.01549 0.01549 -0.87781 D3 1.23037 0.00002 0.00000 0.01600 0.01600 1.24637 D4 0.71558 -0.01310 0.00000 0.00000 0.00000 0.71558 D5 -2.56124 -0.00711 0.00000 0.00598 0.00598 -2.55526 D6 2.98789 0.00673 0.00000 0.00679 0.00679 2.99468 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.021049 0.001800 NO RMS Displacement 0.008513 0.001200 NO Predicted change in Energy=-2.167267D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047998 -0.040465 0.071337 2 8 0 0.082716 0.101393 1.507197 3 6 0 1.296203 0.045661 2.093855 4 8 0 2.300807 0.550857 1.681240 5 1 0 -0.966506 0.206933 -0.229286 6 1 0 0.758906 0.634193 -0.403733 7 1 0 0.274524 -1.074287 -0.192012 8 1 0 1.206648 -0.424286 3.083901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443268 0.000000 3 C 2.378238 1.349009 0.000000 4 O 2.831360 2.269854 1.197791 0.000000 5 H 1.086645 2.031595 3.246975 3.800491 0.000000 6 H 1.089149 2.095891 2.621641 2.594516 1.786066 7 H 1.090621 2.075168 2.742863 3.202497 1.784117 8 H 3.250435 2.006379 1.099573 2.028681 4.012262 6 7 8 6 H 0.000000 7 H 1.788395 0.000000 8 H 3.672116 3.467414 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6860338 6.2649261 5.1252918 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2208977861 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000243 -0.002425 0.000395 Rot= 0.999996 -0.000687 0.000117 -0.002648 Ang= -0.31 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135123099 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779478 0.008220709 -0.000829026 2 8 0.000040033 -0.016968950 -0.001706356 3 6 -0.003100220 0.017960071 0.008202232 4 8 0.002295072 -0.009194990 -0.005654539 5 1 -0.000000828 -0.000003205 0.000001664 6 1 0.000000605 -0.000003291 -0.000004349 7 1 0.000002940 0.000000359 -0.000003796 8 1 -0.000017081 -0.000010702 -0.000005829 ------------------------------------------------------------------- Cartesian Forces: Max 0.017960071 RMS 0.006058655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012941263 RMS 0.003372142 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 42 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-06 DEPred=-2.17D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 8.4853D-01 8.6334D-02 Trust test= 9.99D-01 RLast= 2.88D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.04681 0.09890 0.10299 0.15287 Eigenvalues --- 0.15907 0.16535 0.19170 0.23708 0.27129 Eigenvalues --- 0.33493 0.34744 0.34784 0.34884 0.36346 Eigenvalues --- 0.39578 0.918951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44083980D-08 EMin= 1.64468400D-03 Quartic linear search produced a step of -0.00204. Iteration 1 RMS(Cart)= 0.00053868 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72738 0.00001 0.00000 0.00000 0.00000 2.72739 R2 2.05346 -0.00000 -0.00000 -0.00000 -0.00000 2.05346 R3 2.05819 0.00000 -0.00000 0.00001 0.00001 2.05820 R4 2.06097 0.00000 -0.00000 -0.00000 -0.00000 2.06097 R5 2.54926 0.00000 -0.00000 0.00000 0.00000 2.54926 R6 2.26350 -0.00001 0.00000 -0.00000 -0.00000 2.26350 R7 2.07789 0.00000 -0.00000 0.00001 0.00001 2.07790 A1 1.84971 -0.00000 -0.00000 -0.00002 -0.00002 1.84969 A2 1.93624 0.00001 0.00000 0.00002 0.00002 1.93625 A3 1.90541 0.00000 0.00000 0.00005 0.00005 1.90545 A4 1.92590 0.00000 0.00000 -0.00001 -0.00000 1.92589 A5 1.92083 -0.00000 0.00000 0.00001 0.00001 1.92084 A6 1.92440 -0.00001 -0.00000 -0.00005 -0.00005 1.92435 A7 2.03782 -0.00000 -0.00000 -0.00002 -0.00002 2.03780 A8 2.19842 0.00012 0.00000 -0.00005 -0.00005 2.19837 A9 1.91342 -0.00023 -0.00000 -0.00010 -0.00011 1.91331 A10 2.16366 0.00078 -0.00000 0.00016 0.00016 2.16382 D1 -2.96852 -0.00000 -0.00003 -0.00103 -0.00106 -2.96958 D2 -0.87781 -0.00000 -0.00003 -0.00104 -0.00107 -0.87888 D3 1.24637 -0.00000 -0.00003 -0.00106 -0.00109 1.24528 D4 0.71558 -0.01294 -0.00000 0.00000 0.00000 0.71558 D5 -2.55526 -0.00726 -0.00001 0.00009 0.00008 -2.55518 D6 2.99468 0.00638 -0.00001 0.00008 0.00007 2.99475 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001255 0.001800 YES RMS Displacement 0.000539 0.001200 YES Predicted change in Energy=-3.304508D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0891 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.349 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1978 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.9806 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9381 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1718 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.3458 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0553 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2599 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7582 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9603 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.6307 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.9686 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -170.0839 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -50.2947 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 71.4116 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 41.0 -DE/DX = -0.0129 ! ! D5 D(1,2,3,8) -146.4057 -DE/DX = -0.0073 ! ! D6 D(2,3,4,8) 171.5826 -DE/DX = 0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400934 RMS(Int)= 0.00218244 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00218240 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218240 Iteration 1 RMS(Cart)= 0.00144187 RMS(Int)= 0.00078458 Iteration 2 RMS(Cart)= 0.00051843 RMS(Int)= 0.00087021 Iteration 3 RMS(Cart)= 0.00018637 RMS(Int)= 0.00093674 Iteration 4 RMS(Cart)= 0.00006699 RMS(Int)= 0.00096418 Iteration 5 RMS(Cart)= 0.00002408 RMS(Int)= 0.00097445 Iteration 6 RMS(Cart)= 0.00000866 RMS(Int)= 0.00097819 Iteration 7 RMS(Cart)= 0.00000311 RMS(Int)= 0.00097954 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00098003 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00098020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047625 -0.041005 0.071199 2 8 0 0.083667 0.104811 1.506632 3 6 0 1.297182 0.045285 2.092862 4 8 0 2.300192 0.558919 1.686833 5 1 0 -0.966198 0.209049 -0.229525 6 1 0 0.760577 0.629842 -0.406212 7 1 0 0.270450 -1.076329 -0.189391 8 1 0 1.207802 -0.430572 3.080101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443271 0.000000 3 C 2.378226 1.349010 0.000000 4 O 2.836237 2.269730 1.197793 0.000000 5 H 1.086646 2.031581 3.247027 3.803175 0.000000 6 H 1.089154 2.095910 2.622026 2.599285 1.786067 7 H 1.090621 2.075204 2.742421 3.211559 1.784126 8 H 3.248271 2.006519 1.099577 2.028202 4.011111 6 7 8 6 H 0.000000 7 H 1.788367 0.000000 8 H 3.671357 3.461966 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7494189 6.2477812 5.1218776 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1999659977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002797 0.002195 0.000277 Rot= 0.999999 -0.000246 0.000398 -0.001034 Ang= -0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134767311 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000777409 0.008239248 -0.000840738 2 8 -0.000106833 -0.017204906 -0.002008647 3 6 -0.003084499 0.018670941 0.008910632 4 8 0.002361592 -0.009437695 -0.005934702 5 1 0.000012683 -0.000001597 -0.000031806 6 1 0.000002504 0.000036870 -0.000009154 7 1 -0.000031126 -0.000022045 -0.000013465 8 1 0.000068269 -0.000280815 -0.000072119 ------------------------------------------------------------------- Cartesian Forces: Max 0.018670941 RMS 0.006247432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013170336 RMS 0.003432842 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 43 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00164 0.04681 0.09890 0.10298 0.15277 Eigenvalues --- 0.15907 0.16535 0.19170 0.23709 0.27130 Eigenvalues --- 0.33493 0.34744 0.34784 0.34884 0.36346 Eigenvalues --- 0.39578 0.918951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.36459083D-06 EMin= 1.64471942D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00772068 RMS(Int)= 0.00003224 Iteration 2 RMS(Cart)= 0.00003395 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72739 0.00004 0.00000 -0.00015 -0.00015 2.72724 R2 2.05346 -0.00000 0.00000 0.00005 0.00005 2.05351 R3 2.05820 0.00003 0.00000 0.00006 0.00006 2.05826 R4 2.06097 0.00002 0.00000 0.00008 0.00008 2.06106 R5 2.54926 0.00028 0.00000 0.00081 0.00081 2.55007 R6 2.26350 -0.00006 0.00000 -0.00021 -0.00021 2.26330 R7 2.07790 0.00005 0.00000 0.00008 0.00008 2.07798 A1 1.84969 0.00004 0.00000 0.00072 0.00072 1.85041 A2 1.93625 -0.00001 0.00000 -0.00021 -0.00021 1.93604 A3 1.90545 0.00002 0.00000 -0.00038 -0.00038 1.90507 A4 1.92589 -0.00003 0.00000 -0.00048 -0.00048 1.92541 A5 1.92084 -0.00003 0.00000 -0.00036 -0.00036 1.92048 A6 1.92435 0.00002 0.00000 0.00070 0.00070 1.92505 A7 2.03780 0.00012 0.00000 0.00068 0.00068 2.03847 A8 2.19820 0.00011 0.00000 -0.00011 -0.00012 2.19808 A9 1.91361 -0.00020 0.00000 0.00049 0.00049 1.91410 A10 2.16276 0.00084 0.00000 0.00039 0.00038 2.16314 D1 -2.96958 0.00001 0.00000 0.01408 0.01408 -2.95550 D2 -0.87888 -0.00001 0.00000 0.01381 0.01381 -0.86506 D3 1.24528 0.00002 0.00000 0.01430 0.01430 1.25958 D4 0.73304 -0.01317 0.00000 0.00000 0.00000 0.73304 D5 -2.54538 -0.00714 0.00000 0.00611 0.00611 -2.53927 D6 2.98616 0.00676 0.00000 0.00694 0.00694 2.99310 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.018883 0.001800 NO RMS Displacement 0.007723 0.001200 NO Predicted change in Energy=-2.171671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047535 -0.042579 0.071241 2 8 0 0.083088 0.101010 1.506834 3 6 0 1.297126 0.048234 2.093614 4 8 0 2.296834 0.568912 1.688735 5 1 0 -0.963829 0.215557 -0.231025 6 1 0 0.766068 0.623688 -0.404286 7 1 0 0.262496 -1.079420 -0.190104 8 1 0 1.211979 -0.435401 3.077490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443194 0.000000 3 C 2.379015 1.349439 0.000000 4 O 2.837173 2.269954 1.197685 0.000000 5 H 1.086672 2.032070 3.247130 3.800297 0.000000 6 H 1.089186 2.095717 2.617760 2.593642 1.785815 7 H 1.090664 2.074898 2.749078 3.222664 1.783959 8 H 3.247734 2.007260 1.099621 2.028348 4.012998 6 7 8 6 H 0.000000 7 H 1.788864 0.000000 8 H 3.666506 3.463156 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7582290 6.2434174 5.1200648 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1876318576 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000196 -0.002121 0.000392 Rot= 0.999997 -0.000582 0.000116 -0.002352 Ang= -0.28 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134769481 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000769767 0.008267709 -0.000844156 2 8 0.000106178 -0.017003722 -0.001763648 3 6 -0.003257566 0.017888869 0.008432760 4 8 0.002396691 -0.009134402 -0.005813312 5 1 -0.000000957 -0.000003783 0.000002814 6 1 0.000000671 -0.000004092 -0.000004479 7 1 0.000002885 0.000000012 -0.000004119 8 1 -0.000017670 -0.000010591 -0.000005859 ------------------------------------------------------------------- Cartesian Forces: Max 0.017888869 RMS 0.006078034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013009152 RMS 0.003389477 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 43 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-06 DEPred=-2.17D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 8.4853D-01 7.8348D-02 Trust test= 9.99D-01 RLast= 2.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.04523 0.09895 0.10291 0.15287 Eigenvalues --- 0.15910 0.16536 0.19176 0.23713 0.27135 Eigenvalues --- 0.33491 0.34745 0.34783 0.34884 0.36346 Eigenvalues --- 0.39498 0.918961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.53851734D-08 EMin= 1.70477486D-03 Quartic linear search produced a step of -0.00197. Iteration 1 RMS(Cart)= 0.00056042 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72724 0.00000 0.00000 0.00000 0.00000 2.72725 R2 2.05351 -0.00000 -0.00000 -0.00000 -0.00000 2.05351 R3 2.05826 0.00000 -0.00000 0.00001 0.00001 2.05827 R4 2.06106 0.00000 -0.00000 -0.00000 -0.00000 2.06106 R5 2.55007 0.00000 -0.00000 0.00000 0.00000 2.55007 R6 2.26330 -0.00001 0.00000 -0.00000 -0.00000 2.26329 R7 2.07798 0.00000 -0.00000 0.00001 0.00001 2.07799 A1 1.85041 -0.00000 -0.00000 -0.00003 -0.00003 1.85038 A2 1.93604 0.00001 0.00000 0.00002 0.00002 1.93606 A3 1.90507 0.00000 0.00000 0.00005 0.00005 1.90512 A4 1.92541 0.00000 0.00000 0.00000 0.00000 1.92541 A5 1.92048 -0.00000 0.00000 0.00001 0.00001 1.92050 A6 1.92505 -0.00001 -0.00000 -0.00005 -0.00005 1.92499 A7 2.03847 -0.00000 -0.00000 -0.00002 -0.00002 2.03845 A8 2.19808 0.00012 0.00000 -0.00005 -0.00005 2.19804 A9 1.91410 -0.00023 -0.00000 -0.00011 -0.00011 1.91399 A10 2.16314 0.00080 -0.00000 0.00016 0.00016 2.16330 D1 -2.95550 -0.00000 -0.00003 -0.00108 -0.00110 -2.95661 D2 -0.86506 -0.00000 -0.00003 -0.00108 -0.00111 -0.86617 D3 1.25958 -0.00000 -0.00003 -0.00110 -0.00113 1.25845 D4 0.73304 -0.01301 -0.00000 0.00000 0.00000 0.73304 D5 -2.53927 -0.00729 -0.00001 0.00009 0.00008 -2.53920 D6 2.99310 0.00641 -0.00001 0.00008 0.00007 2.99317 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001293 0.001800 YES RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-3.722237D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4432 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3494 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1977 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0207 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9269 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1527 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.3179 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0357 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.297 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7959 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9409 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.6699 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.9389 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -169.3379 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -49.5643 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 72.1684 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 42.0 -DE/DX = -0.013 ! ! D5 D(1,2,3,8) -145.4897 -DE/DX = -0.0073 ! ! D6 D(2,3,4,8) 171.4921 -DE/DX = 0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401088 RMS(Int)= 0.00218203 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00218199 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218199 Iteration 1 RMS(Cart)= 0.00144188 RMS(Int)= 0.00078414 Iteration 2 RMS(Cart)= 0.00051824 RMS(Int)= 0.00086971 Iteration 3 RMS(Cart)= 0.00018623 RMS(Int)= 0.00093616 Iteration 4 RMS(Cart)= 0.00006691 RMS(Int)= 0.00096356 Iteration 5 RMS(Cart)= 0.00002404 RMS(Int)= 0.00097381 Iteration 6 RMS(Cart)= 0.00000864 RMS(Int)= 0.00097754 Iteration 7 RMS(Cart)= 0.00000310 RMS(Int)= 0.00097889 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00097937 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047160 -0.043116 0.071101 2 8 0 0.084044 0.104446 1.506260 3 6 0 1.298125 0.047877 2.092598 4 8 0 2.296174 0.576872 1.694455 5 1 0 -0.963501 0.217614 -0.231286 6 1 0 0.767679 0.619329 -0.406765 7 1 0 0.258445 -1.081410 -0.187461 8 1 0 1.213170 -0.441611 3.073598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443196 0.000000 3 C 2.379001 1.349440 0.000000 4 O 2.842135 2.269830 1.197687 0.000000 5 H 1.086671 2.032048 3.247184 3.803029 0.000000 6 H 1.089191 2.095740 2.618157 2.598697 1.785819 7 H 1.090665 2.074936 2.748618 3.231695 1.783966 8 H 3.245515 2.007400 1.099625 2.027866 4.011824 6 7 8 6 H 0.000000 7 H 1.788834 0.000000 8 H 3.665649 3.457651 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.8234688 6.2260619 5.1165816 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1664008941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002836 0.002241 0.000285 Rot= 0.999999 -0.000250 0.000406 -0.001018 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134412022 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000764574 0.008273781 -0.000850664 2 8 -0.000036723 -0.017219515 -0.002073013 3 6 -0.003247675 0.018582816 0.009153863 4 8 0.002461187 -0.009368556 -0.006097174 5 1 0.000012513 -0.000001542 -0.000031135 6 1 0.000003759 0.000037595 -0.000009068 7 1 -0.000029788 -0.000021391 -0.000016077 8 1 0.000072153 -0.000283187 -0.000076732 ------------------------------------------------------------------- Cartesian Forces: Max 0.018582816 RMS 0.006262767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013230650 RMS 0.003448206 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 44 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00170 0.04523 0.09894 0.10291 0.15277 Eigenvalues --- 0.15910 0.16536 0.19176 0.23713 0.27136 Eigenvalues --- 0.33491 0.34745 0.34783 0.34884 0.36346 Eigenvalues --- 0.39498 0.918951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.38180046D-06 EMin= 1.70481234D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00691137 RMS(Int)= 0.00002650 Iteration 2 RMS(Cart)= 0.00002754 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72725 0.00004 0.00000 -0.00015 -0.00015 2.72709 R2 2.05351 -0.00000 0.00000 0.00005 0.00005 2.05356 R3 2.05827 0.00003 0.00000 0.00007 0.00007 2.05835 R4 2.06106 0.00002 0.00000 0.00008 0.00008 2.06114 R5 2.55007 0.00028 0.00000 0.00080 0.00080 2.55088 R6 2.26330 -0.00006 0.00000 -0.00021 -0.00021 2.26309 R7 2.07799 0.00005 0.00000 0.00008 0.00008 2.07807 A1 1.85038 0.00004 0.00000 0.00068 0.00068 1.85106 A2 1.93606 -0.00002 0.00000 -0.00022 -0.00022 1.93585 A3 1.90512 0.00002 0.00000 -0.00029 -0.00029 1.90484 A4 1.92541 -0.00003 0.00000 -0.00050 -0.00050 1.92492 A5 1.92050 -0.00003 0.00000 -0.00032 -0.00032 1.92017 A6 1.92499 0.00002 0.00000 0.00063 0.00063 1.92562 A7 2.03845 0.00012 0.00000 0.00062 0.00062 2.03907 A8 2.19786 0.00011 0.00000 -0.00016 -0.00016 2.19770 A9 1.91429 -0.00020 0.00000 0.00054 0.00053 1.91483 A10 2.16223 0.00085 0.00000 0.00041 0.00040 2.16264 D1 -2.95661 0.00001 0.00000 0.01239 0.01239 -2.94422 D2 -0.86617 -0.00001 0.00000 0.01209 0.01209 -0.85408 D3 1.25845 0.00002 0.00000 0.01255 0.01255 1.27100 D4 0.75049 -0.01323 0.00000 0.00000 0.00000 0.75049 D5 -2.52940 -0.00717 0.00000 0.00624 0.00624 -2.52316 D6 2.98458 0.00680 0.00000 0.00708 0.00708 2.99166 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.016690 0.001800 NO RMS Displacement 0.006914 0.001200 NO Predicted change in Energy=-2.180053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047081 -0.044516 0.071174 2 8 0 0.083478 0.101322 1.506440 3 6 0 1.298007 0.050683 2.093375 4 8 0 2.293088 0.585704 1.696189 5 1 0 -0.961295 0.223338 -0.232706 6 1 0 0.772512 0.613773 -0.405089 7 1 0 0.251374 -1.084118 -0.187929 8 1 0 1.217053 -0.446185 3.071047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443116 0.000000 3 C 2.379743 1.349866 0.000000 4 O 2.842957 2.270024 1.197577 0.000000 5 H 1.086697 2.032503 3.247293 3.800389 0.000000 6 H 1.089230 2.095547 2.614486 2.593899 1.785565 7 H 1.090707 2.074691 2.754553 3.241420 1.783819 8 H 3.244905 2.008171 1.099670 2.028024 4.013508 6 7 8 6 H 0.000000 7 H 1.789294 0.000000 8 H 3.661236 3.458383 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.8311088 6.2221138 5.1149986 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1549299531 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000156 -0.001809 0.000386 Rot= 0.999998 -0.000474 0.000115 -0.002050 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134414202 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000766446 0.008308093 -0.000862000 2 8 0.000157759 -0.017025283 -0.001812710 3 6 -0.003397083 0.017805185 0.008649937 4 8 0.002488750 -0.009068168 -0.005964350 5 1 -0.000001084 -0.000004306 0.000003912 6 1 0.000000717 -0.000004853 -0.000004588 7 1 0.000002808 -0.000000320 -0.000004348 8 1 -0.000018313 -0.000010347 -0.000005853 ------------------------------------------------------------------- Cartesian Forces: Max 0.017805185 RMS 0.006092727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013068654 RMS 0.003404624 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 44 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-06 DEPred=-2.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.34D-02 DXNew= 8.4853D-01 7.0297D-02 Trust test= 1.00D+00 RLast= 2.34D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.04378 0.09899 0.10284 0.15287 Eigenvalues --- 0.15914 0.16538 0.19182 0.23717 0.27145 Eigenvalues --- 0.33490 0.34746 0.34781 0.34883 0.36342 Eigenvalues --- 0.39430 0.918951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.63043299D-08 EMin= 1.76275152D-03 Quartic linear search produced a step of -0.00176. Iteration 1 RMS(Cart)= 0.00057730 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72709 0.00000 0.00000 0.00000 0.00000 2.72710 R2 2.05356 -0.00000 -0.00000 -0.00000 -0.00000 2.05356 R3 2.05835 -0.00000 -0.00000 0.00001 0.00001 2.05835 R4 2.06114 0.00000 -0.00000 0.00000 0.00000 2.06114 R5 2.55088 0.00000 -0.00000 0.00000 0.00000 2.55088 R6 2.26309 -0.00001 0.00000 -0.00000 -0.00000 2.26309 R7 2.07807 0.00000 -0.00000 0.00001 0.00001 2.07808 A1 1.85106 -0.00001 -0.00000 -0.00004 -0.00004 1.85102 A2 1.93585 0.00001 0.00000 0.00003 0.00003 1.93588 A3 1.90484 0.00000 0.00000 0.00005 0.00005 1.90489 A4 1.92492 0.00000 0.00000 0.00001 0.00001 1.92493 A5 1.92017 -0.00000 0.00000 0.00001 0.00001 1.92018 A6 1.92562 -0.00001 -0.00000 -0.00005 -0.00006 1.92557 A7 2.03907 -0.00000 -0.00000 -0.00003 -0.00003 2.03904 A8 2.19770 0.00012 0.00000 -0.00004 -0.00004 2.19765 A9 1.91483 -0.00024 -0.00000 -0.00011 -0.00011 1.91471 A10 2.16264 0.00081 -0.00000 0.00017 0.00017 2.16280 D1 -2.94422 -0.00000 -0.00002 -0.00112 -0.00114 -2.94536 D2 -0.85408 -0.00000 -0.00002 -0.00112 -0.00114 -0.85522 D3 1.27100 -0.00000 -0.00002 -0.00113 -0.00115 1.26984 D4 0.75049 -0.01307 -0.00000 0.00000 0.00000 0.75049 D5 -2.52316 -0.00732 -0.00001 0.00009 0.00007 -2.52309 D6 2.99166 0.00644 -0.00001 0.00007 0.00006 2.99172 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001319 0.001800 YES RMS Displacement 0.000577 0.001200 YES Predicted change in Energy=-4.110106D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3499 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1976 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.058 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9158 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.139 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.2897 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0177 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8301 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9188 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.7116 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.91 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -168.6912 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -48.9352 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 72.8228 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 43.0 -DE/DX = -0.0131 ! ! D5 D(1,2,3,8) -144.5667 -DE/DX = -0.0073 ! ! D6 D(2,3,4,8) 171.4096 -DE/DX = 0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401255 RMS(Int)= 0.00218162 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00218158 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218158 Iteration 1 RMS(Cart)= 0.00144193 RMS(Int)= 0.00078369 Iteration 2 RMS(Cart)= 0.00051807 RMS(Int)= 0.00086920 Iteration 3 RMS(Cart)= 0.00018609 RMS(Int)= 0.00093558 Iteration 4 RMS(Cart)= 0.00006684 RMS(Int)= 0.00096294 Iteration 5 RMS(Cart)= 0.00002401 RMS(Int)= 0.00097317 Iteration 6 RMS(Cart)= 0.00000862 RMS(Int)= 0.00097689 Iteration 7 RMS(Cart)= 0.00000310 RMS(Int)= 0.00097824 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00097872 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046704 -0.045053 0.071031 2 8 0 0.084442 0.104770 1.505855 3 6 0 1.299027 0.050346 2.092339 4 8 0 2.292389 0.593569 1.702034 5 1 0 -0.960951 0.225342 -0.232987 6 1 0 0.774066 0.609406 -0.407568 7 1 0 0.247342 -1.086061 -0.185267 8 1 0 1.218278 -0.452320 3.067064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443118 0.000000 3 C 2.379727 1.349867 0.000000 4 O 2.848002 2.269899 1.197580 0.000000 5 H 1.086696 2.032475 3.247347 3.803172 0.000000 6 H 1.089233 2.095573 2.614893 2.599226 1.785572 7 H 1.090708 2.074731 2.754079 3.250428 1.783824 8 H 3.242633 2.008310 1.099674 2.027537 4.012306 6 7 8 6 H 0.000000 7 H 1.789264 0.000000 8 H 3.660281 3.452826 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.8982363 6.2045496 5.1114443 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1333977366 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002877 0.002284 0.000292 Rot= 0.999999 -0.000254 0.000415 -0.001004 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134055302 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758233 0.008302140 -0.000863395 2 8 0.000018627 -0.017220857 -0.002128727 3 6 -0.003392485 0.018482452 0.009382928 4 8 0.002551015 -0.009294092 -0.006251363 5 1 0.000012301 -0.000001568 -0.000030378 6 1 0.000004897 0.000038123 -0.000009057 7 1 -0.000028412 -0.000020784 -0.000018658 8 1 0.000075823 -0.000285414 -0.000081351 ------------------------------------------------------------------- Cartesian Forces: Max 0.018482452 RMS 0.006273457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013282553 RMS 0.003461378 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 45 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00176 0.04378 0.09898 0.10284 0.15277 Eigenvalues --- 0.15914 0.16537 0.19182 0.23717 0.27146 Eigenvalues --- 0.33490 0.34746 0.34781 0.34883 0.36341 Eigenvalues --- 0.39430 0.918951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.41202206D-06 EMin= 1.76278962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00608933 RMS(Int)= 0.00002142 Iteration 2 RMS(Cart)= 0.00002190 RMS(Int)= 0.00000224 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000224 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72710 0.00003 0.00000 -0.00016 -0.00016 2.72694 R2 2.05356 -0.00000 0.00000 0.00005 0.00005 2.05360 R3 2.05835 0.00003 0.00000 0.00008 0.00008 2.05844 R4 2.06114 0.00002 0.00000 0.00008 0.00008 2.06122 R5 2.55088 0.00028 0.00000 0.00080 0.00080 2.55168 R6 2.26310 -0.00006 0.00000 -0.00021 -0.00021 2.26289 R7 2.07808 0.00005 0.00000 0.00008 0.00008 2.07817 A1 1.85102 0.00004 0.00000 0.00063 0.00063 1.85165 A2 1.93588 -0.00002 0.00000 -0.00021 -0.00021 1.93566 A3 1.90489 0.00003 0.00000 -0.00020 -0.00020 1.90469 A4 1.92493 -0.00003 0.00000 -0.00050 -0.00050 1.92443 A5 1.92018 -0.00003 0.00000 -0.00030 -0.00030 1.91988 A6 1.92557 0.00002 0.00000 0.00057 0.00057 1.92613 A7 2.03904 0.00012 0.00000 0.00056 0.00056 2.03961 A8 2.19747 0.00011 0.00000 -0.00020 -0.00021 2.19727 A9 1.91502 -0.00020 0.00000 0.00058 0.00058 1.91560 A10 2.16172 0.00087 0.00000 0.00043 0.00043 2.16215 D1 -2.94536 0.00001 0.00000 0.01066 0.01066 -2.93470 D2 -0.85522 -0.00001 0.00000 0.01032 0.01032 -0.84490 D3 1.26984 0.00002 0.00000 0.01076 0.01076 1.28060 D4 0.76794 -0.01328 0.00000 0.00000 0.00000 0.76794 D5 -2.51330 -0.00719 0.00000 0.00637 0.00637 -2.50693 D6 2.98314 0.00682 0.00000 0.00723 0.00723 2.99037 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.014481 0.001800 NO RMS Displacement 0.006091 0.001200 NO Predicted change in Energy=-2.194915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046634 -0.046274 0.071134 2 8 0 0.083887 0.102338 1.506012 3 6 0 1.298849 0.053008 2.093139 4 8 0 2.289621 0.601233 1.703590 5 1 0 -0.958942 0.230263 -0.234327 6 1 0 0.778239 0.604480 -0.406150 7 1 0 0.241182 -1.088402 -0.185482 8 1 0 1.221828 -0.456645 3.064584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443034 0.000000 3 C 2.380421 1.350291 0.000000 4 O 2.848713 2.270065 1.197467 0.000000 5 H 1.086721 2.032889 3.247482 3.800829 0.000000 6 H 1.089278 2.095385 2.611820 2.595243 1.785318 7 H 1.090748 2.074549 2.759273 3.258766 1.783693 8 H 3.241948 2.009109 1.099719 2.027706 4.013778 6 7 8 6 H 0.000000 7 H 1.789685 0.000000 8 H 3.656331 3.453072 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9047071 6.2009987 5.1100846 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1227387120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000124 -0.001491 0.000379 Rot= 0.999998 -0.000363 0.000115 -0.001741 Ang= -0.20 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134057498 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000769650 0.008341545 -0.000882641 2 8 0.000194382 -0.017033315 -0.001853193 3 6 -0.003518294 0.017709498 0.008852947 4 8 0.002570998 -0.008996669 -0.006107122 5 1 -0.000001210 -0.000004793 0.000004954 6 1 0.000000779 -0.000005591 -0.000004620 7 1 0.000002711 -0.000000654 -0.000004508 8 1 -0.000019015 -0.000010022 -0.000005817 ------------------------------------------------------------------- Cartesian Forces: Max 0.017709498 RMS 0.006102547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013119234 RMS 0.003417443 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 45 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.20D-06 DEPred=-2.19D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2310D-02 Trust test= 1.00D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.04247 0.09902 0.10277 0.15287 Eigenvalues --- 0.15917 0.16541 0.19190 0.23719 0.27160 Eigenvalues --- 0.33489 0.34747 0.34780 0.34883 0.36333 Eigenvalues --- 0.39375 0.918951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70013705D-08 EMin= 1.81591758D-03 Quartic linear search produced a step of -0.00119. Iteration 1 RMS(Cart)= 0.00058313 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72694 0.00000 0.00000 0.00000 0.00000 2.72694 R2 2.05360 -0.00000 -0.00000 -0.00000 -0.00000 2.05360 R3 2.05844 -0.00000 -0.00000 0.00001 0.00000 2.05844 R4 2.06122 0.00000 -0.00000 0.00000 0.00000 2.06122 R5 2.55168 0.00000 -0.00000 0.00001 0.00000 2.55168 R6 2.26289 -0.00001 0.00000 -0.00000 -0.00000 2.26288 R7 2.07817 0.00000 -0.00000 0.00001 0.00001 2.07818 A1 1.85165 -0.00001 -0.00000 -0.00005 -0.00005 1.85160 A2 1.93566 0.00001 0.00000 0.00003 0.00003 1.93570 A3 1.90469 0.00000 0.00000 0.00005 0.00005 1.90474 A4 1.92443 0.00000 0.00000 0.00001 0.00002 1.92444 A5 1.91988 -0.00000 0.00000 0.00000 0.00000 1.91989 A6 1.92613 -0.00001 -0.00000 -0.00006 -0.00006 1.92608 A7 2.03961 -0.00001 -0.00000 -0.00003 -0.00003 2.03958 A8 2.19727 0.00013 0.00000 -0.00004 -0.00004 2.19723 A9 1.91560 -0.00024 -0.00000 -0.00012 -0.00012 1.91548 A10 2.16215 0.00082 -0.00000 0.00017 0.00017 2.16232 D1 -2.93470 -0.00001 -0.00001 -0.00114 -0.00115 -2.93585 D2 -0.84490 -0.00000 -0.00001 -0.00113 -0.00114 -0.84604 D3 1.28060 -0.00000 -0.00001 -0.00115 -0.00116 1.27944 D4 0.76794 -0.01312 -0.00000 0.00000 0.00000 0.76794 D5 -2.50693 -0.00735 -0.00001 0.00008 0.00007 -2.50686 D6 2.99037 0.00646 -0.00001 0.00007 0.00006 2.99042 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001318 0.001800 YES RMS Displacement 0.000583 0.001200 YES Predicted change in Energy=-4.390706D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3503 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1975 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0918 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.9053 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1308 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.2615 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0013 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3593 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8608 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8943 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.7557 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.8821 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -168.1459 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -48.4091 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 73.3731 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 44.0 -DE/DX = -0.0131 ! ! D5 D(1,2,3,8) -143.6366 -DE/DX = -0.0073 ! ! D6 D(2,3,4,8) 171.3353 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401433 RMS(Int)= 0.00218121 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00218117 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218117 Iteration 1 RMS(Cart)= 0.00144203 RMS(Int)= 0.00078325 Iteration 2 RMS(Cart)= 0.00051791 RMS(Int)= 0.00086870 Iteration 3 RMS(Cart)= 0.00018597 RMS(Int)= 0.00093501 Iteration 4 RMS(Cart)= 0.00006677 RMS(Int)= 0.00096232 Iteration 5 RMS(Cart)= 0.00002397 RMS(Int)= 0.00097253 Iteration 6 RMS(Cart)= 0.00000861 RMS(Int)= 0.00097624 Iteration 7 RMS(Cart)= 0.00000309 RMS(Int)= 0.00097758 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00097807 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046254 -0.046812 0.070989 2 8 0 0.084861 0.105789 1.505414 3 6 0 1.299889 0.052693 2.092082 4 8 0 2.288884 0.609020 1.709558 5 1 0 -0.958584 0.232226 -0.234624 6 1 0 0.779747 0.600098 -0.408626 7 1 0 0.237159 -1.090305 -0.182805 8 1 0 1.223086 -0.462709 3.060512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443037 0.000000 3 C 2.380404 1.350293 0.000000 4 O 2.853842 2.269941 1.197470 0.000000 5 H 1.086719 2.032854 3.247536 3.803665 0.000000 6 H 1.089282 2.095414 2.612229 2.600823 1.785329 7 H 1.090750 2.074590 2.758795 3.267770 1.783696 8 H 3.239623 2.009247 1.099724 2.027215 4.012547 6 7 8 6 H 0.000000 7 H 1.789654 0.000000 8 H 3.655274 3.447468 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9737544 6.1832280 5.1064570 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1009040600 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002921 0.002322 0.000298 Rot= 0.999999 -0.000259 0.000423 -0.000994 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133697404 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000758452 0.008323861 -0.000878964 2 8 0.000059023 -0.017208570 -0.002175543 3 6 -0.003518610 0.018370166 0.009597031 4 8 0.002630912 -0.009214573 -0.006396734 5 1 0.000012058 -0.000001643 -0.000029585 6 1 0.000005922 0.000038509 -0.000009054 7 1 -0.000027025 -0.000020234 -0.000021178 8 1 0.000079267 -0.000287516 -0.000085973 ------------------------------------------------------------------- Cartesian Forces: Max 0.018370166 RMS 0.006279269 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013325425 RMS 0.003472198 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 46 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00182 0.04247 0.09902 0.10277 0.15278 Eigenvalues --- 0.15917 0.16541 0.19190 0.23719 0.27161 Eigenvalues --- 0.33489 0.34747 0.34780 0.34883 0.36333 Eigenvalues --- 0.39375 0.918951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.45964995D-06 EMin= 1.81595469D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00527809 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00001719 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72694 0.00003 0.00000 -0.00017 -0.00017 2.72678 R2 2.05360 -0.00000 0.00000 0.00004 0.00004 2.05365 R3 2.05844 0.00003 0.00000 0.00010 0.00010 2.05854 R4 2.06122 0.00002 0.00000 0.00007 0.00007 2.06129 R5 2.55168 0.00028 0.00000 0.00080 0.00080 2.55248 R6 2.26289 -0.00006 0.00000 -0.00022 -0.00022 2.26267 R7 2.07818 0.00005 0.00000 0.00009 0.00009 2.07826 A1 1.85160 0.00003 0.00000 0.00057 0.00057 1.85218 A2 1.93570 -0.00002 0.00000 -0.00020 -0.00020 1.93549 A3 1.90474 0.00003 0.00000 -0.00010 -0.00010 1.90464 A4 1.92444 -0.00003 0.00000 -0.00050 -0.00050 1.92394 A5 1.91989 -0.00003 0.00000 -0.00027 -0.00027 1.91962 A6 1.92608 0.00002 0.00000 0.00050 0.00050 1.92657 A7 2.03958 0.00011 0.00000 0.00050 0.00050 2.04008 A8 2.19705 0.00011 0.00000 -0.00024 -0.00024 2.19680 A9 1.91579 -0.00020 0.00000 0.00062 0.00062 1.91641 A10 2.16123 0.00088 0.00000 0.00045 0.00045 2.16167 D1 -2.93585 0.00001 0.00000 0.00892 0.00892 -2.92694 D2 -0.84604 -0.00001 0.00000 0.00855 0.00855 -0.83749 D3 1.27944 0.00002 0.00000 0.00897 0.00897 1.28841 D4 0.78540 -0.01333 0.00000 0.00000 0.00000 0.78540 D5 -2.49708 -0.00720 0.00000 0.00651 0.00651 -2.49057 D6 2.98184 0.00685 0.00000 0.00738 0.00738 2.98922 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.012304 0.001800 NO RMS Displacement 0.005280 0.001200 NO Predicted change in Energy=-2.218455D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046194 -0.047854 0.071121 2 8 0 0.084314 0.104049 1.505546 3 6 0 1.299655 0.055212 2.092907 4 8 0 2.286467 0.615531 1.710930 5 1 0 -0.956798 0.236341 -0.235883 6 1 0 0.783271 0.595817 -0.407469 7 1 0 0.231917 -1.092302 -0.182763 8 1 0 1.226277 -0.466794 3.058111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442949 0.000000 3 C 2.381051 1.350715 0.000000 4 O 2.854449 2.270082 1.197356 0.000000 5 H 1.086743 2.033222 3.247714 3.801662 0.000000 6 H 1.089332 2.095233 2.609748 2.597614 1.785079 7 H 1.090789 2.074471 2.763245 3.274743 1.783580 8 H 3.238860 2.010074 1.099770 2.027394 4.013802 6 7 8 6 H 0.000000 7 H 1.790037 0.000000 8 H 3.651799 3.447212 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9790761 6.1800497 5.1053112 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0909948970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000100 -0.001172 0.000369 Rot= 0.999999 -0.000252 0.000115 -0.001434 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133699625 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000779172 0.008367327 -0.000905947 2 8 0.000216422 -0.017027152 -0.001884971 3 6 -0.003621278 0.017601501 0.009040984 4 8 0.002643392 -0.008919871 -0.006241108 5 1 -0.000001316 -0.000005144 0.000005794 6 1 0.000000845 -0.000006175 -0.000004480 7 1 0.000002565 -0.000000957 -0.000004547 8 1 -0.000019803 -0.000009528 -0.000005725 ------------------------------------------------------------------- Cartesian Forces: Max 0.017601501 RMS 0.006107146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013160115 RMS 0.003427733 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 46 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.22D-06 DEPred=-2.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 8.4853D-01 5.4697D-02 Trust test= 1.00D+00 RLast= 1.82D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.04135 0.09906 0.10271 0.15288 Eigenvalues --- 0.15919 0.16546 0.19198 0.23721 0.27180 Eigenvalues --- 0.33490 0.34749 0.34779 0.34882 0.36320 Eigenvalues --- 0.39334 0.918941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71024079D-08 EMin= 1.86114276D-03 Quartic linear search produced a step of -0.00047. Iteration 1 RMS(Cart)= 0.00056962 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72678 0.00000 0.00000 0.00000 0.00000 2.72678 R2 2.05365 -0.00000 -0.00000 -0.00000 -0.00000 2.05364 R3 2.05854 -0.00000 -0.00000 0.00000 0.00000 2.05854 R4 2.06129 0.00000 -0.00000 0.00000 0.00000 2.06130 R5 2.55248 0.00000 -0.00000 0.00001 0.00001 2.55249 R6 2.26267 -0.00000 0.00000 -0.00000 -0.00000 2.26267 R7 2.07826 0.00000 -0.00000 0.00001 0.00001 2.07827 A1 1.85218 -0.00001 -0.00000 -0.00005 -0.00005 1.85212 A2 1.93549 0.00001 0.00000 0.00004 0.00004 1.93553 A3 1.90464 0.00000 0.00000 0.00005 0.00005 1.90469 A4 1.92394 0.00000 0.00000 0.00002 0.00002 1.92396 A5 1.91962 -0.00000 0.00000 0.00000 0.00000 1.91962 A6 1.92657 -0.00001 -0.00000 -0.00006 -0.00006 1.92651 A7 2.04008 -0.00001 -0.00000 -0.00003 -0.00003 2.04005 A8 2.19680 0.00013 0.00000 -0.00004 -0.00004 2.19676 A9 1.91641 -0.00025 -0.00000 -0.00012 -0.00013 1.91628 A10 2.16167 0.00083 -0.00000 0.00017 0.00017 2.16185 D1 -2.92694 -0.00001 -0.00000 -0.00112 -0.00113 -2.92806 D2 -0.83749 -0.00000 -0.00000 -0.00111 -0.00111 -0.83861 D3 1.28841 -0.00000 -0.00000 -0.00112 -0.00113 1.28729 D4 0.78540 -0.01316 -0.00000 0.00000 0.00000 0.78540 D5 -2.49057 -0.00737 -0.00000 0.00007 0.00007 -2.49050 D6 2.98922 0.00648 -0.00000 0.00006 0.00005 2.98927 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001271 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-4.382866D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3507 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1974 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.122 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8957 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.128 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.2337 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9861 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3845 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.888 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8676 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.802 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.8548 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -167.7011 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.9849 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 73.8207 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 45.0 -DE/DX = -0.0132 ! ! D5 D(1,2,3,8) -142.6993 -DE/DX = -0.0074 ! ! D6 D(2,3,4,8) 171.2696 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401622 RMS(Int)= 0.00218081 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00218077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218077 Iteration 1 RMS(Cart)= 0.00144217 RMS(Int)= 0.00078281 Iteration 2 RMS(Cart)= 0.00051776 RMS(Int)= 0.00086820 Iteration 3 RMS(Cart)= 0.00018584 RMS(Int)= 0.00093443 Iteration 4 RMS(Cart)= 0.00006670 RMS(Int)= 0.00096170 Iteration 5 RMS(Cart)= 0.00002394 RMS(Int)= 0.00097189 Iteration 6 RMS(Cart)= 0.00000859 RMS(Int)= 0.00097559 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00097693 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00097741 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045810 -0.048397 0.070973 2 8 0 0.085302 0.107489 1.504936 3 6 0 1.300716 0.054920 2.091829 4 8 0 2.285689 0.623265 1.717023 5 1 0 -0.956422 0.238282 -0.236194 6 1 0 0.784748 0.591407 -0.409935 7 1 0 0.227881 -1.094174 -0.180078 8 1 0 1.227573 -0.472793 3.053948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442952 0.000000 3 C 2.381033 1.350718 0.000000 4 O 2.859662 2.269958 1.197359 0.000000 5 H 1.086741 2.033182 3.247766 3.804544 0.000000 6 H 1.089335 2.095265 2.610146 2.603419 1.785093 7 H 1.090792 2.074511 2.762780 3.283773 1.783581 8 H 3.236482 2.010211 1.099775 2.026900 4.012542 6 7 8 6 H 0.000000 7 H 1.790005 0.000000 8 H 3.650630 3.441572 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.0500821 6.1620744 5.1016079 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0688607920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002966 0.002350 0.000305 Rot= 0.999999 -0.000266 0.000431 -0.000990 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133338601 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000765005 0.008338245 -0.000897200 2 8 0.000084893 -0.017182026 -0.002213483 3 6 -0.003626294 0.018245793 0.009795543 4 8 0.002700948 -0.009129979 -0.006532818 5 1 0.000011807 -0.000001685 -0.000028856 6 1 0.000006825 0.000038868 -0.000008998 7 1 -0.000025674 -0.000019726 -0.000023593 8 1 0.000082490 -0.000289490 -0.000090594 ------------------------------------------------------------------- Cartesian Forces: Max 0.018245793 RMS 0.006279893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013358480 RMS 0.003480460 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 47 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.04136 0.09905 0.10271 0.15278 Eigenvalues --- 0.15919 0.16546 0.19198 0.23721 0.27181 Eigenvalues --- 0.33490 0.34749 0.34779 0.34882 0.36320 Eigenvalues --- 0.39334 0.918941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.52662383D-06 EMin= 1.86117738D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00451122 RMS(Int)= 0.00001381 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000243 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000243 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72678 0.00003 0.00000 -0.00017 -0.00017 2.72661 R2 2.05364 -0.00000 0.00000 0.00004 0.00004 2.05368 R3 2.05854 0.00003 0.00000 0.00010 0.00010 2.05865 R4 2.06130 0.00002 0.00000 0.00007 0.00007 2.06137 R5 2.55249 0.00028 0.00000 0.00079 0.00079 2.55328 R6 2.26268 -0.00007 0.00000 -0.00022 -0.00022 2.26246 R7 2.07827 0.00005 0.00000 0.00009 0.00009 2.07836 A1 1.85212 0.00003 0.00000 0.00051 0.00051 1.85263 A2 1.93553 -0.00002 0.00000 -0.00019 -0.00019 1.93534 A3 1.90469 0.00004 0.00000 -0.00001 -0.00001 1.90468 A4 1.92396 -0.00003 0.00000 -0.00049 -0.00049 1.92347 A5 1.91962 -0.00003 0.00000 -0.00025 -0.00025 1.91937 A6 1.92651 0.00001 0.00000 0.00043 0.00043 1.92694 A7 2.04005 0.00011 0.00000 0.00045 0.00045 2.04050 A8 2.19658 0.00010 0.00000 -0.00027 -0.00028 2.19630 A9 1.91659 -0.00020 0.00000 0.00066 0.00066 1.91725 A10 2.16075 0.00089 0.00000 0.00047 0.00046 2.16121 D1 -2.92806 0.00001 0.00000 0.00722 0.00722 -2.92084 D2 -0.83861 -0.00001 0.00000 0.00683 0.00683 -0.83177 D3 1.28729 0.00002 0.00000 0.00724 0.00724 1.29453 D4 0.80285 -0.01336 0.00000 0.00000 0.00000 0.80285 D5 -2.48073 -0.00721 0.00000 0.00665 0.00665 -2.47408 D6 2.98068 0.00687 0.00000 0.00753 0.00753 2.98822 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.010225 0.001800 NO RMS Displacement 0.004513 0.001200 NO Predicted change in Energy=-2.251642D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045760 -0.049266 0.071133 2 8 0 0.084762 0.106421 1.505040 3 6 0 1.300428 0.057306 2.092677 4 8 0 2.283638 0.628676 1.718213 5 1 0 -0.954872 0.241615 -0.237373 6 1 0 0.787655 0.587761 -0.409033 7 1 0 0.223533 -1.095855 -0.179785 8 1 0 1.230392 -0.476658 3.051627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442861 0.000000 3 C 2.381635 1.351138 0.000000 4 O 2.860170 2.270077 1.197242 0.000000 5 H 1.086763 2.033499 3.247996 3.802904 0.000000 6 H 1.089390 2.095095 2.608231 2.600925 1.784849 7 H 1.090831 2.074455 2.766508 3.289443 1.783475 8 H 3.235639 2.011065 1.099822 2.027088 4.013579 6 7 8 6 H 0.000000 7 H 1.790349 0.000000 8 H 3.647625 3.440813 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.0543005 6.1592388 5.1006634 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0596351520 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000083 -0.000863 0.000358 Rot= 0.999999 -0.000145 0.000115 -0.001138 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133340858 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000794494 0.008384631 -0.000931573 2 8 0.000224857 -0.017005948 -0.001908264 3 6 -0.003706752 0.017480648 0.009213606 4 8 0.002706199 -0.008837548 -0.006365908 5 1 -0.000001377 -0.000005260 0.000006292 6 1 0.000000893 -0.000006472 -0.000004144 7 1 0.000002347 -0.000001186 -0.000004427 8 1 -0.000020660 -0.000008864 -0.000005582 ------------------------------------------------------------------- Cartesian Forces: Max 0.017480648 RMS 0.006106179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013190446 RMS 0.003435273 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 47 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.26D-06 DEPred=-2.25D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 8.4853D-01 4.7877D-02 Trust test= 1.00D+00 RLast= 1.60D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.04045 0.09909 0.10266 0.15288 Eigenvalues --- 0.15921 0.16552 0.19207 0.23721 0.27203 Eigenvalues --- 0.33491 0.34750 0.34778 0.34882 0.36306 Eigenvalues --- 0.39308 0.918921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64502374D-08 EMin= 1.89623148D-03 Quartic linear search produced a step of 0.00015. Iteration 1 RMS(Cart)= 0.00053353 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 0.00000 -0.00000 0.00000 0.00000 2.72662 R2 2.05368 -0.00000 0.00000 -0.00000 -0.00000 2.05368 R3 2.05865 -0.00000 0.00000 0.00000 0.00000 2.05865 R4 2.06137 0.00000 0.00000 0.00000 0.00000 2.06138 R5 2.55328 0.00000 0.00000 0.00001 0.00001 2.55329 R6 2.26246 -0.00000 -0.00000 -0.00000 -0.00000 2.26246 R7 2.07836 0.00000 0.00000 0.00001 0.00001 2.07837 A1 1.85263 -0.00001 0.00000 -0.00006 -0.00006 1.85258 A2 1.93534 0.00001 -0.00000 0.00004 0.00004 1.93538 A3 1.90468 0.00000 -0.00000 0.00005 0.00005 1.90473 A4 1.92347 0.00000 -0.00000 0.00003 0.00003 1.92350 A5 1.91937 -0.00000 -0.00000 -0.00000 -0.00000 1.91937 A6 1.92694 -0.00001 0.00000 -0.00006 -0.00006 1.92689 A7 2.04050 -0.00001 0.00000 -0.00003 -0.00003 2.04047 A8 2.19630 0.00013 -0.00000 -0.00004 -0.00004 2.19627 A9 1.91725 -0.00025 0.00000 -0.00013 -0.00013 1.91712 A10 2.16121 0.00084 0.00000 0.00017 0.00017 2.16138 D1 -2.92084 -0.00001 0.00000 -0.00106 -0.00106 -2.92190 D2 -0.83177 0.00000 0.00000 -0.00104 -0.00103 -0.83281 D3 1.29453 -0.00000 0.00000 -0.00105 -0.00105 1.29348 D4 0.80285 -0.01319 0.00000 0.00000 0.00000 0.80285 D5 -2.47408 -0.00738 0.00000 0.00006 0.00006 -2.47402 D6 2.98822 0.00649 0.00000 0.00004 0.00005 2.98826 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001172 0.001800 YES RMS Displacement 0.000533 0.001200 YES Predicted change in Energy=-4.005962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0894 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3511 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1481 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.887 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1303 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.2067 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9719 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4057 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9118 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.839 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.8505 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.8283 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -167.3518 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.657 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.171 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 46.0 -DE/DX = -0.0132 ! ! D5 D(1,2,3,8) -141.7544 -DE/DX = -0.0074 ! ! D6 D(2,3,4,8) 171.2124 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401820 RMS(Int)= 0.00218040 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00218036 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218036 Iteration 1 RMS(Cart)= 0.00144233 RMS(Int)= 0.00078237 Iteration 2 RMS(Cart)= 0.00051763 RMS(Int)= 0.00086769 Iteration 3 RMS(Cart)= 0.00018573 RMS(Int)= 0.00093385 Iteration 4 RMS(Cart)= 0.00006663 RMS(Int)= 0.00096108 Iteration 5 RMS(Cart)= 0.00002391 RMS(Int)= 0.00097125 Iteration 6 RMS(Cart)= 0.00000858 RMS(Int)= 0.00097495 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00097628 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097676 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045373 -0.049818 0.070983 2 8 0 0.085764 0.109830 1.504418 3 6 0 1.301510 0.057040 2.091578 4 8 0 2.282813 0.636387 1.724429 5 1 0 -0.954475 0.243556 -0.237699 6 1 0 0.789118 0.583306 -0.411481 7 1 0 0.219461 -1.097705 -0.177100 8 1 0 1.231733 -0.482598 3.047372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442864 0.000000 3 C 2.381618 1.351142 0.000000 4 O 2.865467 2.269954 1.197245 0.000000 5 H 1.086761 2.033458 3.248044 3.805824 0.000000 6 H 1.089392 2.095127 2.608603 2.606925 1.784866 7 H 1.090834 2.074493 2.766075 3.298531 1.783474 8 H 3.233209 2.011199 1.099827 2.026592 4.012293 6 7 8 6 H 0.000000 7 H 1.790319 0.000000 8 H 3.646331 3.435152 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1273078 6.1410611 5.0968822 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0372093120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003012 0.002368 0.000310 Rot= 0.999999 -0.000275 0.000438 -0.000994 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132979192 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000777402 0.008344609 -0.000917772 2 8 0.000097169 -0.017140444 -0.002242838 3 6 -0.003716337 0.018108927 0.009978113 4 8 0.002761457 -0.009040105 -0.006659249 5 1 0.000011565 -0.000001634 -0.000028264 6 1 0.000007604 0.000039283 -0.000008872 7 1 -0.000024390 -0.000019248 -0.000025881 8 1 0.000085529 -0.000291388 -0.000095237 ------------------------------------------------------------------- Cartesian Forces: Max 0.018108927 RMS 0.006275021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013380877 RMS 0.003485949 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 48 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.04045 0.09908 0.10266 0.15278 Eigenvalues --- 0.15921 0.16552 0.19207 0.23722 0.27204 Eigenvalues --- 0.33491 0.34750 0.34778 0.34882 0.36306 Eigenvalues --- 0.39308 0.918921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.61266315D-06 EMin= 1.89626247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00382088 RMS(Int)= 0.00001139 Iteration 2 RMS(Cart)= 0.00001085 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72662 0.00003 0.00000 -0.00018 -0.00018 2.72644 R2 2.05368 -0.00000 0.00000 0.00004 0.00004 2.05372 R3 2.05865 0.00003 0.00000 0.00011 0.00011 2.05876 R4 2.06138 0.00002 0.00000 0.00008 0.00008 2.06145 R5 2.55329 0.00028 0.00000 0.00079 0.00079 2.55408 R6 2.26247 -0.00007 0.00000 -0.00022 -0.00022 2.26224 R7 2.07837 0.00005 0.00000 0.00009 0.00009 2.07846 A1 1.85258 0.00003 0.00000 0.00045 0.00045 1.85303 A2 1.93538 -0.00002 0.00000 -0.00017 -0.00017 1.93521 A3 1.90473 0.00004 0.00000 0.00008 0.00008 1.90481 A4 1.92350 -0.00003 0.00000 -0.00048 -0.00048 1.92301 A5 1.91937 -0.00003 0.00000 -0.00023 -0.00023 1.91914 A6 1.92689 0.00001 0.00000 0.00036 0.00036 1.92725 A7 2.04047 0.00011 0.00000 0.00039 0.00039 2.04086 A8 2.19608 0.00010 0.00000 -0.00030 -0.00031 2.19578 A9 1.91744 -0.00020 0.00000 0.00070 0.00069 1.91813 A10 2.16028 0.00090 0.00000 0.00049 0.00048 2.16076 D1 -2.92190 0.00001 0.00000 0.00563 0.00563 -2.91626 D2 -0.83281 -0.00001 0.00000 0.00523 0.00523 -0.82758 D3 1.29348 0.00001 0.00000 0.00562 0.00562 1.29910 D4 0.82030 -0.01338 0.00000 0.00000 0.00000 0.82030 D5 -2.46425 -0.00722 0.00000 0.00679 0.00679 -2.45746 D6 2.97968 0.00688 0.00000 0.00769 0.00769 2.98737 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.008302 0.001800 NO RMS Displacement 0.003822 0.001200 NO Predicted change in Energy=-2.294343D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.045333 -0.050526 0.071169 2 8 0 0.085229 0.109394 1.504494 3 6 0 1.301173 0.059303 2.092450 4 8 0 2.281124 0.640780 1.725446 5 1 0 -0.953161 0.246157 -0.238799 6 1 0 0.791456 0.580261 -0.410818 7 1 0 0.215956 -1.099106 -0.176570 8 1 0 1.234187 -0.486263 3.045128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442770 0.000000 3 C 2.382178 1.351562 0.000000 4 O 2.865885 2.270054 1.197126 0.000000 5 H 1.086781 2.033723 3.248332 3.804548 0.000000 6 H 1.089451 2.094968 2.607213 2.605071 1.784631 7 H 1.090874 2.074496 2.769125 3.302996 1.783378 8 H 3.232286 2.012080 1.099875 2.026787 4.013117 6 7 8 6 H 0.000000 7 H 1.790627 0.000000 8 H 3.643768 3.433905 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1304918 6.1385350 5.0961242 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0286037764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000072 -0.000572 0.000347 Rot= 1.000000 -0.000044 0.000117 -0.000861 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132981493 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000814932 0.008392861 -0.000959074 2 8 0.000220966 -0.016968825 -0.001923542 3 6 -0.003775892 0.017346401 0.009370683 4 8 0.002759937 -0.008749402 -0.006481229 5 1 -0.000001382 -0.000005124 0.000006416 6 1 0.000000909 -0.000006449 -0.000003664 7 1 0.000002063 -0.000001321 -0.000004168 8 1 -0.000021533 -0.000008141 -0.000005423 ------------------------------------------------------------------- Cartesian Forces: Max 0.017346401 RMS 0.006099368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013209407 RMS 0.003439851 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 48 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.30D-06 DEPred=-2.29D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2234D-02 Trust test= 1.00D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.03975 0.09911 0.10264 0.15288 Eigenvalues --- 0.15923 0.16558 0.19216 0.23721 0.27229 Eigenvalues --- 0.33492 0.34752 0.34777 0.34881 0.36292 Eigenvalues --- 0.39295 0.918911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52652472D-08 EMin= 1.92086708D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00047901 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72644 0.00000 -0.00000 0.00000 0.00000 2.72644 R2 2.05372 -0.00000 0.00000 -0.00001 -0.00001 2.05371 R3 2.05876 -0.00000 0.00000 0.00000 0.00000 2.05877 R4 2.06145 0.00000 0.00000 0.00000 0.00000 2.06146 R5 2.55408 0.00000 0.00000 0.00001 0.00001 2.55409 R6 2.26224 -0.00000 -0.00000 -0.00000 -0.00000 2.26224 R7 2.07846 0.00000 0.00000 0.00001 0.00001 2.07847 A1 1.85303 -0.00001 0.00000 -0.00006 -0.00006 1.85297 A2 1.93521 0.00001 -0.00000 0.00004 0.00004 1.93525 A3 1.90481 0.00000 0.00000 0.00004 0.00004 1.90485 A4 1.92301 0.00001 -0.00000 0.00003 0.00003 1.92305 A5 1.91914 -0.00000 -0.00000 -0.00000 -0.00000 1.91913 A6 1.92725 -0.00001 0.00000 -0.00005 -0.00005 1.92720 A7 2.04086 -0.00001 0.00000 -0.00003 -0.00003 2.04083 A8 2.19578 0.00013 -0.00000 -0.00003 -0.00003 2.19574 A9 1.91813 -0.00025 0.00000 -0.00014 -0.00014 1.91799 A10 2.16076 0.00084 0.00000 0.00018 0.00018 2.16093 D1 -2.91626 -0.00001 0.00000 -0.00095 -0.00095 -2.91721 D2 -0.82758 0.00000 0.00000 -0.00092 -0.00092 -0.82850 D3 1.29910 -0.00000 0.00000 -0.00094 -0.00093 1.29817 D4 0.82030 -0.01321 0.00000 0.00000 0.00000 0.82030 D5 -2.45746 -0.00739 0.00000 0.00005 0.00005 -2.45741 D6 2.98737 0.00650 0.00000 0.00003 0.00003 2.98740 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001032 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-3.357654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3516 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1971 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1705 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8794 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1374 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1806 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9584 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4234 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9326 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8087 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.9008 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.8024 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -167.0897 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.4169 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.433 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 47.0 -DE/DX = -0.0132 ! ! D5 D(1,2,3,8) -140.8022 -DE/DX = -0.0074 ! ! D6 D(2,3,4,8) 171.1637 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402027 RMS(Int)= 0.00217999 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00217995 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217995 Iteration 1 RMS(Cart)= 0.00144253 RMS(Int)= 0.00078193 Iteration 2 RMS(Cart)= 0.00051750 RMS(Int)= 0.00086719 Iteration 3 RMS(Cart)= 0.00018561 RMS(Int)= 0.00093327 Iteration 4 RMS(Cart)= 0.00006657 RMS(Int)= 0.00096046 Iteration 5 RMS(Cart)= 0.00002387 RMS(Int)= 0.00097061 Iteration 6 RMS(Cart)= 0.00000856 RMS(Int)= 0.00097430 Iteration 7 RMS(Cart)= 0.00000307 RMS(Int)= 0.00097563 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097611 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044940 -0.051091 0.071017 2 8 0 0.086248 0.112758 1.503860 3 6 0 1.302276 0.059065 2.091331 4 8 0 2.280246 0.648491 1.731787 5 1 0 -0.952740 0.248117 -0.239139 6 1 0 0.792918 0.575750 -0.413243 7 1 0 0.211828 -1.100940 -0.173891 8 1 0 1.235580 -0.492149 3.040779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442772 0.000000 3 C 2.382162 1.351566 0.000000 4 O 2.871266 2.269931 1.197129 0.000000 5 H 1.086778 2.033682 3.248373 3.807499 0.000000 6 H 1.089453 2.095000 2.607546 2.611243 1.784650 7 H 1.090877 2.074531 2.768739 3.312170 1.783376 8 H 3.229805 2.012212 1.099880 2.026288 4.011808 6 7 8 6 H 0.000000 7 H 1.790598 0.000000 8 H 3.642337 3.428235 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2055400 6.1201591 5.0922639 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0058976168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003058 0.002377 0.000316 Rot= 0.999999 -0.000287 0.000446 -0.001004 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132619495 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000795014 0.008342439 -0.000940281 2 8 0.000097064 -0.017083001 -0.002264040 3 6 -0.003789892 0.017959036 0.010144544 4 8 0.002812953 -0.008944646 -0.006775729 5 1 0.000011338 -0.000001495 -0.000027804 6 1 0.000008270 0.000039763 -0.000008701 7 1 -0.000023175 -0.000018800 -0.000028055 8 1 0.000088428 -0.000293296 -0.000099934 ------------------------------------------------------------------- Cartesian Forces: Max 0.017959036 RMS 0.006264373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013391791 RMS 0.003488451 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 49 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.03976 0.09911 0.10264 0.15278 Eigenvalues --- 0.15923 0.16558 0.19216 0.23722 0.27230 Eigenvalues --- 0.33492 0.34752 0.34777 0.34881 0.36291 Eigenvalues --- 0.39295 0.918911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.71635338D-06 EMin= 1.92089387D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00323073 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000264 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000264 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72644 0.00003 0.00000 -0.00018 -0.00018 2.72626 R2 2.05371 -0.00000 0.00000 0.00003 0.00003 2.05375 R3 2.05877 0.00003 0.00000 0.00012 0.00012 2.05889 R4 2.06146 0.00002 0.00000 0.00008 0.00008 2.06154 R5 2.55409 0.00027 0.00000 0.00080 0.00080 2.55488 R6 2.26225 -0.00007 0.00000 -0.00023 -0.00023 2.26202 R7 2.07847 0.00006 0.00000 0.00009 0.00009 2.07857 A1 1.85297 0.00003 0.00000 0.00038 0.00038 1.85335 A2 1.93525 -0.00002 0.00000 -0.00016 -0.00016 1.93509 A3 1.90485 0.00004 0.00000 0.00016 0.00016 1.90501 A4 1.92305 -0.00003 0.00000 -0.00047 -0.00047 1.92258 A5 1.91913 -0.00003 0.00000 -0.00022 -0.00022 1.91891 A6 1.92720 0.00001 0.00000 0.00030 0.00030 1.92750 A7 2.04083 0.00011 0.00000 0.00034 0.00034 2.04117 A8 2.19555 0.00010 0.00000 -0.00032 -0.00033 2.19522 A9 1.91831 -0.00020 0.00000 0.00074 0.00073 1.91904 A10 2.15982 0.00091 0.00000 0.00050 0.00049 2.16032 D1 -2.91721 0.00001 0.00000 0.00417 0.00417 -2.91304 D2 -0.82850 -0.00001 0.00000 0.00376 0.00376 -0.82475 D3 1.29817 0.00001 0.00000 0.00414 0.00414 1.30231 D4 0.83776 -0.01339 0.00000 0.00000 0.00000 0.83776 D5 -2.44764 -0.00722 0.00000 0.00693 0.00693 -2.44071 D6 2.97882 0.00689 0.00000 0.00785 0.00785 2.98667 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.006598 0.001800 NO RMS Displacement 0.003232 0.001200 NO Predicted change in Energy=-2.345857D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044911 -0.051652 0.071227 2 8 0 0.085719 0.112900 1.503906 3 6 0 1.301892 0.061219 2.092226 4 8 0 2.278902 0.651965 1.732643 5 1 0 -0.951652 0.250046 -0.240166 6 1 0 0.794744 0.573257 -0.412799 7 1 0 0.209096 -1.102095 -0.173141 8 1 0 1.237685 -0.495640 3.038603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442675 0.000000 3 C 2.382682 1.351986 0.000000 4 O 2.871602 2.270014 1.197008 0.000000 5 H 1.086796 2.033897 3.248718 3.806573 0.000000 6 H 1.089515 2.094852 2.606632 2.609950 1.784424 7 H 1.090918 2.074590 2.771171 3.315545 1.783287 8 H 3.228800 2.013117 1.099929 2.026490 4.012427 6 7 8 6 H 0.000000 7 H 1.790872 0.000000 8 H 3.640180 3.426526 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2077706 6.1179094 5.0916778 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9978565394 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000066 -0.000307 0.000335 Rot= 1.000000 0.000049 0.000118 -0.000609 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132621848 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000839773 0.008391681 -0.000988014 2 8 0.000206090 -0.016914953 -0.001931326 3 6 -0.003830033 0.017198214 0.009512141 4 8 0.002805234 -0.008655109 -0.006586803 5 1 -0.000001339 -0.000004800 0.000006237 6 1 0.000000900 -0.000006172 -0.000003121 7 1 0.000001741 -0.000001371 -0.000003823 8 1 -0.000022365 -0.000007491 -0.000005291 ------------------------------------------------------------------- Cartesian Forces: Max 0.017198214 RMS 0.006086478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013216245 RMS 0.003441272 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 49 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-06 DEPred=-2.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-02 DXNew= 8.4853D-01 3.8013D-02 Trust test= 1.00D+00 RLast= 1.27D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03924 0.09913 0.10263 0.15288 Eigenvalues --- 0.15924 0.16565 0.19224 0.23721 0.27255 Eigenvalues --- 0.33494 0.34753 0.34777 0.34880 0.36277 Eigenvalues --- 0.39294 0.918891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.39563093D-08 EMin= 1.93641542D-03 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.00041531 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72626 0.00000 -0.00000 0.00000 0.00000 2.72626 R2 2.05375 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R3 2.05889 -0.00000 0.00000 0.00000 0.00000 2.05889 R4 2.06154 0.00000 0.00000 0.00001 0.00001 2.06154 R5 2.55488 0.00000 0.00000 0.00001 0.00001 2.55489 R6 2.26202 -0.00000 -0.00000 -0.00000 -0.00000 2.26202 R7 2.07857 0.00000 0.00000 0.00001 0.00001 2.07857 A1 1.85335 -0.00001 0.00000 -0.00005 -0.00005 1.85330 A2 1.93509 0.00001 -0.00000 0.00004 0.00004 1.93513 A3 1.90501 0.00000 0.00000 0.00004 0.00004 1.90504 A4 1.92258 0.00001 -0.00000 0.00003 0.00003 1.92261 A5 1.91891 -0.00000 -0.00000 -0.00001 -0.00001 1.91891 A6 1.92750 -0.00001 0.00000 -0.00005 -0.00005 1.92746 A7 2.04117 -0.00001 0.00000 -0.00002 -0.00002 2.04115 A8 2.19522 0.00014 -0.00000 -0.00003 -0.00003 2.19519 A9 1.91904 -0.00025 0.00000 -0.00014 -0.00014 1.91890 A10 2.16032 0.00085 0.00000 0.00018 0.00018 2.16049 D1 -2.91304 -0.00001 0.00000 -0.00082 -0.00082 -2.91386 D2 -0.82475 0.00000 0.00000 -0.00079 -0.00079 -0.82554 D3 1.30231 0.00000 0.00000 -0.00080 -0.00080 1.30151 D4 0.83776 -0.01322 0.00000 0.00000 0.00000 0.83776 D5 -2.44071 -0.00739 0.00001 0.00004 0.00005 -2.44067 D6 2.98667 0.00651 0.00001 0.00002 0.00002 2.98669 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000415 0.001200 YES Predicted change in Energy=-2.625265D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4427 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.352 -DE/DX = 0.0 ! ! R6 R(3,4) 1.197 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1894 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8726 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1488 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1556 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9456 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4379 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9505 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.777 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.9528 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.7771 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -166.9048 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.2545 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.6167 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 48.0 -DE/DX = -0.0132 ! ! D5 D(1,2,3,8) -139.8426 -DE/DX = -0.0074 ! ! D6 D(2,3,4,8) 171.1233 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402242 RMS(Int)= 0.00217959 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00217955 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217955 Iteration 1 RMS(Cart)= 0.00144276 RMS(Int)= 0.00078149 Iteration 2 RMS(Cart)= 0.00051739 RMS(Int)= 0.00086669 Iteration 3 RMS(Cart)= 0.00018550 RMS(Int)= 0.00093270 Iteration 4 RMS(Cart)= 0.00006650 RMS(Int)= 0.00095985 Iteration 5 RMS(Cart)= 0.00002384 RMS(Int)= 0.00096998 Iteration 6 RMS(Cart)= 0.00000855 RMS(Int)= 0.00097366 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00097498 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097546 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044512 -0.052233 0.071073 2 8 0 0.086756 0.116211 1.503260 3 6 0 1.303017 0.061009 2.091086 4 8 0 2.277969 0.659687 1.739108 5 1 0 -0.951205 0.252036 -0.240520 6 1 0 0.796211 0.568683 -0.415195 7 1 0 0.204903 -1.103918 -0.170472 8 1 0 1.239133 -0.501475 3.034159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442677 0.000000 3 C 2.382669 1.351990 0.000000 4 O 2.877065 2.269892 1.197012 0.000000 5 H 1.086794 2.033858 3.248752 3.809550 0.000000 6 H 1.089516 2.094882 2.606919 2.616278 1.784444 7 H 1.090922 2.074621 2.770840 3.324816 1.783284 8 H 3.226270 2.013247 1.099935 2.025990 4.011095 6 7 8 6 H 0.000000 7 H 1.790846 0.000000 8 H 3.638607 3.420852 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2848904 6.0993417 5.0877384 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9748840183 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003105 0.002380 0.000321 Rot= 0.999999 -0.000299 0.000453 -0.001017 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132259850 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000817188 0.008331394 -0.000964341 2 8 0.000085854 -0.017008908 -0.002277512 3 6 -0.003848214 0.017795510 0.010294614 4 8 0.002856007 -0.008843258 -0.006881958 5 1 0.000011118 -0.000001316 -0.000027410 6 1 0.000008844 0.000040250 -0.000008527 7 1 -0.000022018 -0.000018397 -0.000030150 8 1 0.000091221 -0.000295275 -0.000104716 ------------------------------------------------------------------- Cartesian Forces: Max 0.017795510 RMS 0.006247691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013390450 RMS 0.003487766 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 50 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03924 0.09913 0.10263 0.15278 Eigenvalues --- 0.15924 0.16565 0.19224 0.23721 0.27256 Eigenvalues --- 0.33494 0.34753 0.34777 0.34880 0.36277 Eigenvalues --- 0.39294 0.918891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.83591165D-06 EMin= 1.93643795D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275555 RMS(Int)= 0.00000866 Iteration 2 RMS(Cart)= 0.00000777 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72627 0.00002 0.00000 -0.00019 -0.00019 2.72608 R2 2.05374 -0.00000 0.00000 0.00003 0.00003 2.05377 R3 2.05889 0.00003 0.00000 0.00012 0.00012 2.05901 R4 2.06154 0.00002 0.00000 0.00008 0.00008 2.06162 R5 2.55489 0.00027 0.00000 0.00080 0.00080 2.55569 R6 2.26202 -0.00007 0.00000 -0.00023 -0.00023 2.26179 R7 2.07858 0.00006 0.00000 0.00009 0.00009 2.07867 A1 1.85330 0.00003 0.00000 0.00033 0.00033 1.85363 A2 1.93513 -0.00003 0.00000 -0.00014 -0.00014 1.93499 A3 1.90504 0.00005 0.00000 0.00023 0.00023 1.90527 A4 1.92261 -0.00003 0.00000 -0.00045 -0.00045 1.92216 A5 1.91891 -0.00003 0.00000 -0.00021 -0.00021 1.91870 A6 1.92746 0.00001 0.00000 0.00025 0.00025 1.92771 A7 2.04115 0.00011 0.00000 0.00029 0.00029 2.04144 A8 2.19500 0.00010 0.00000 -0.00035 -0.00035 2.19465 A9 1.91922 -0.00020 0.00000 0.00077 0.00076 1.91998 A10 2.15938 0.00091 0.00000 0.00051 0.00051 2.15988 D1 -2.91386 0.00001 0.00000 0.00286 0.00286 -2.91100 D2 -0.82554 -0.00002 0.00000 0.00243 0.00243 -0.82310 D3 1.30151 0.00001 0.00000 0.00281 0.00281 1.30431 D4 0.85521 -0.01339 0.00000 0.00000 0.00000 0.85521 D5 -2.43091 -0.00721 0.00000 0.00707 0.00707 -2.42384 D6 2.97810 0.00689 0.00000 0.00800 0.00800 2.98611 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.006315 0.001800 NO RMS Displacement 0.002757 0.001200 NO Predicted change in Energy=-2.405298D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044494 -0.052662 0.071306 2 8 0 0.086232 0.116876 1.503278 3 6 0 1.302589 0.063068 2.092004 4 8 0 2.276947 0.662346 1.739817 5 1 0 -0.950329 0.253360 -0.241476 6 1 0 0.797585 0.566690 -0.414948 7 1 0 0.202868 -1.104861 -0.169523 8 1 0 1.240912 -0.504817 3.032041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442577 0.000000 3 C 2.383152 1.352412 0.000000 4 O 2.877327 2.269960 1.196889 0.000000 5 H 1.086810 2.034024 3.249151 3.808950 0.000000 6 H 1.089581 2.094743 2.606429 2.615468 1.784229 7 H 1.090964 2.074731 2.772714 3.327221 1.783201 8 H 3.225184 2.014176 1.099985 2.026198 4.011519 6 7 8 6 H 0.000000 7 H 1.791090 0.000000 8 H 3.636812 3.418713 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2862488 6.0973380 5.0873103 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9673613890 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000063 -0.000069 0.000324 Rot= 1.000000 0.000132 0.000121 -0.000383 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132262263 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000868343 0.008380897 -0.001018018 2 8 0.000181502 -0.016843583 -0.001932069 3 6 -0.003870443 0.017035503 0.009637784 4 8 0.002842697 -0.008554341 -0.006682329 5 1 -0.000001266 -0.000004378 0.000005870 6 1 0.000000879 -0.000005745 -0.000002579 7 1 0.000001413 -0.000001364 -0.000003448 8 1 -0.000023125 -0.000006989 -0.000005210 ------------------------------------------------------------------- Cartesian Forces: Max 0.017035503 RMS 0.006067294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013210262 RMS 0.003439355 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 50 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-06 DEPred=-2.41D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5280D-02 Trust test= 1.00D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03885 0.09914 0.10264 0.15289 Eigenvalues --- 0.15924 0.16571 0.19231 0.23720 0.27281 Eigenvalues --- 0.33496 0.34754 0.34776 0.34879 0.36264 Eigenvalues --- 0.39301 0.918881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28470421D-08 EMin= 1.94504460D-03 Quartic linear search produced a step of 0.00082. Iteration 1 RMS(Cart)= 0.00035226 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72608 0.00000 -0.00000 0.00000 0.00000 2.72608 R2 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05377 R3 2.05901 -0.00000 0.00000 0.00000 0.00000 2.05901 R4 2.06162 0.00000 0.00000 0.00001 0.00001 2.06163 R5 2.55569 0.00000 0.00000 0.00001 0.00001 2.55569 R6 2.26179 -0.00000 -0.00000 0.00000 0.00000 2.26179 R7 2.07867 0.00000 0.00000 0.00001 0.00001 2.07868 A1 1.85363 -0.00001 0.00000 -0.00005 -0.00005 1.85358 A2 1.93499 0.00001 -0.00000 0.00004 0.00004 1.93502 A3 1.90527 0.00000 0.00000 0.00003 0.00003 1.90530 A4 1.92216 0.00001 -0.00000 0.00003 0.00003 1.92219 A5 1.91870 -0.00000 -0.00000 -0.00001 -0.00001 1.91869 A6 1.92771 -0.00001 0.00000 -0.00004 -0.00004 1.92766 A7 2.04144 -0.00001 0.00000 -0.00002 -0.00002 2.04142 A8 2.19465 0.00014 -0.00000 -0.00003 -0.00003 2.19462 A9 1.91998 -0.00026 0.00000 -0.00015 -0.00015 1.91983 A10 2.15988 0.00085 0.00000 0.00018 0.00018 2.16006 D1 -2.91100 -0.00000 0.00000 -0.00069 -0.00069 -2.91169 D2 -0.82310 0.00000 0.00000 -0.00066 -0.00066 -0.82376 D3 1.30431 0.00000 0.00000 -0.00067 -0.00067 1.30364 D4 0.85521 -0.01321 0.00000 0.00000 0.00000 0.85521 D5 -2.42384 -0.00738 0.00001 0.00003 0.00004 -2.42380 D6 2.98611 0.00650 0.00001 0.00001 0.00001 2.98612 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-1.959735D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4426 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,7) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3524 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1969 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.205 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8666 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1641 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1316 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9332 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4494 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.966 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.744 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.0065 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.7523 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -166.7879 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.1603 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.7316 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 49.0 -DE/DX = -0.0132 ! ! D5 D(1,2,3,8) -138.8759 -DE/DX = -0.0074 ! ! D6 D(2,3,4,8) 171.0913 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402464 RMS(Int)= 0.00217918 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00217914 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217914 Iteration 1 RMS(Cart)= 0.00144301 RMS(Int)= 0.00078105 Iteration 2 RMS(Cart)= 0.00051729 RMS(Int)= 0.00086619 Iteration 3 RMS(Cart)= 0.00018539 RMS(Int)= 0.00093213 Iteration 4 RMS(Cart)= 0.00006644 RMS(Int)= 0.00095923 Iteration 5 RMS(Cart)= 0.00002381 RMS(Int)= 0.00096934 Iteration 6 RMS(Cart)= 0.00000853 RMS(Int)= 0.00097301 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00097434 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097481 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044088 -0.053259 0.071150 2 8 0 0.087288 0.120134 1.502619 3 6 0 1.303734 0.062886 2.090845 4 8 0 2.275962 0.670078 1.746402 5 1 0 -0.949857 0.255381 -0.241842 6 1 0 0.799057 0.562055 -0.417316 7 1 0 0.198610 -1.106674 -0.166863 8 1 0 1.242414 -0.510601 3.027505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442579 0.000000 3 C 2.383141 1.352415 0.000000 4 O 2.882871 2.269838 1.196892 0.000000 5 H 1.086808 2.033989 3.249178 3.811955 0.000000 6 H 1.089582 2.094770 2.606672 2.621945 1.784249 7 H 1.090967 2.074758 2.772438 3.336588 1.783197 8 H 3.222604 2.014303 1.099991 2.025697 4.010163 6 7 8 6 H 0.000000 7 H 1.791067 0.000000 8 H 3.635099 3.413036 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.3654615 6.0785874 5.0832932 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9441381592 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003152 0.002382 0.000326 Rot= 0.999999 -0.000310 0.000459 -0.001030 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131900615 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000843306 0.008311223 -0.000989606 2 8 0.000064771 -0.016917454 -0.002283617 3 6 -0.003892485 0.017617734 0.010428015 4 8 0.002891150 -0.008735612 -0.006977610 5 1 0.000010892 -0.000001154 -0.000026999 6 1 0.000009341 0.000040667 -0.000008385 7 1 -0.000020905 -0.000018061 -0.000032197 8 1 0.000093929 -0.000297342 -0.000109600 ------------------------------------------------------------------- Cartesian Forces: Max 0.017617734 RMS 0.006224736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013376138 RMS 0.003483710 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 51 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03886 0.09914 0.10264 0.15278 Eigenvalues --- 0.15924 0.16571 0.19231 0.23721 0.27282 Eigenvalues --- 0.33496 0.34754 0.34776 0.34879 0.36264 Eigenvalues --- 0.39301 0.918881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.96949794D-06 EMin= 1.94506318D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00240381 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72608 0.00002 0.00000 -0.00020 -0.00020 2.72588 R2 2.05377 -0.00000 0.00000 0.00003 0.00003 2.05380 R3 2.05901 0.00003 0.00000 0.00013 0.00013 2.05914 R4 2.06163 0.00002 0.00000 0.00008 0.00008 2.06171 R5 2.55569 0.00027 0.00000 0.00080 0.00080 2.55649 R6 2.26180 -0.00008 0.00000 -0.00024 -0.00024 2.26156 R7 2.07868 0.00006 0.00000 0.00010 0.00010 2.07878 A1 1.85358 0.00003 0.00000 0.00027 0.00027 1.85385 A2 1.93502 -0.00003 0.00000 -0.00013 -0.00013 1.93489 A3 1.90530 0.00005 0.00000 0.00030 0.00030 1.90560 A4 1.92219 -0.00003 0.00000 -0.00043 -0.00043 1.92176 A5 1.91869 -0.00003 0.00000 -0.00020 -0.00020 1.91849 A6 1.92766 0.00001 0.00000 0.00020 0.00020 1.92786 A7 2.04142 0.00011 0.00000 0.00025 0.00025 2.04167 A8 2.19442 0.00010 0.00000 -0.00037 -0.00037 2.19405 A9 1.92015 -0.00019 0.00000 0.00080 0.00079 1.92094 A10 2.15894 0.00092 0.00000 0.00053 0.00052 2.15946 D1 -2.91169 0.00001 0.00000 0.00168 0.00168 -2.91000 D2 -0.82376 -0.00002 0.00000 0.00125 0.00125 -0.82251 D3 1.30364 0.00001 0.00000 0.00162 0.00162 1.30526 D4 0.87266 -0.01338 0.00000 0.00000 0.00000 0.87266 D5 -2.41405 -0.00719 0.00000 0.00721 0.00721 -2.40684 D6 2.97754 0.00689 0.00000 0.00816 0.00816 2.98569 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.006076 0.001800 NO RMS Displacement 0.002405 0.001200 NO Predicted change in Energy=-2.471749D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044081 -0.053572 0.071406 2 8 0 0.086770 0.121268 1.502609 3 6 0 1.303265 0.064864 2.091785 4 8 0 2.275234 0.672018 1.746979 5 1 0 -0.949177 0.256166 -0.242733 6 1 0 0.800033 0.560507 -0.417245 7 1 0 0.197200 -1.107434 -0.165734 8 1 0 1.243891 -0.513816 3.025433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442475 0.000000 3 C 2.383591 1.352838 0.000000 4 O 2.883066 2.269893 1.196767 0.000000 5 H 1.086822 2.034110 3.249626 3.811655 0.000000 6 H 1.089649 2.094640 2.606557 2.621549 1.784045 7 H 1.091011 2.074915 2.773816 3.338134 1.783119 8 H 3.221435 2.015254 1.100042 2.025910 4.010402 6 7 8 6 H 0.000000 7 H 1.791282 0.000000 8 H 3.633622 3.410497 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.3660206 6.0768034 5.0830113 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9370974840 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000063 0.000144 0.000314 Rot= 1.000000 0.000207 0.000123 -0.000183 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131903095 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000900018 0.008360330 -0.001048753 2 8 0.000148390 -0.016754061 -0.001926137 3 6 -0.003898225 0.016857678 0.009747285 4 8 0.002872843 -0.008446792 -0.006767469 5 1 -0.000001178 -0.000003927 0.000005410 6 1 0.000000856 -0.000005256 -0.000002072 7 1 0.000001103 -0.000001323 -0.000003079 8 1 -0.000023806 -0.000006648 -0.000005185 ------------------------------------------------------------------- Cartesian Forces: Max 0.016857678 RMS 0.006041604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013190818 RMS 0.003433936 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 51 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-06 DEPred=-2.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3927D-02 Trust test= 1.00D+00 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03856 0.09914 0.10266 0.15289 Eigenvalues --- 0.15924 0.16576 0.19238 0.23719 0.27307 Eigenvalues --- 0.33498 0.34755 0.34775 0.34878 0.36252 Eigenvalues --- 0.39313 0.918861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20615295D-08 EMin= 1.94892572D-03 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.00029662 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72588 0.00000 -0.00000 0.00000 0.00000 2.72589 R2 2.05380 -0.00000 0.00000 -0.00000 -0.00000 2.05379 R3 2.05914 -0.00000 0.00000 -0.00000 -0.00000 2.05914 R4 2.06171 0.00000 0.00000 0.00001 0.00001 2.06172 R5 2.55649 0.00000 0.00000 0.00001 0.00001 2.55650 R6 2.26156 -0.00000 -0.00000 0.00000 0.00000 2.26156 R7 2.07878 0.00000 0.00000 0.00001 0.00001 2.07879 A1 1.85385 -0.00001 0.00000 -0.00004 -0.00004 1.85381 A2 1.93489 0.00001 -0.00000 0.00003 0.00003 1.93492 A3 1.90560 0.00000 0.00000 0.00003 0.00003 1.90563 A4 1.92176 0.00000 -0.00000 0.00003 0.00003 1.92179 A5 1.91849 -0.00000 -0.00000 -0.00001 -0.00001 1.91848 A6 1.92786 -0.00000 0.00000 -0.00004 -0.00004 1.92782 A7 2.04167 -0.00001 0.00000 -0.00002 -0.00002 2.04165 A8 2.19405 0.00014 -0.00000 -0.00003 -0.00003 2.19402 A9 1.92094 -0.00026 0.00000 -0.00015 -0.00015 1.92079 A10 2.15946 0.00085 0.00000 0.00018 0.00018 2.15964 D1 -2.91000 -0.00000 0.00000 -0.00058 -0.00058 -2.91058 D2 -0.82251 0.00000 0.00000 -0.00055 -0.00055 -0.82306 D3 1.30526 0.00000 0.00000 -0.00056 -0.00055 1.30470 D4 0.87266 -0.01319 0.00000 0.00000 0.00000 0.87266 D5 -2.40684 -0.00737 0.00001 0.00003 0.00003 -2.40681 D6 2.98569 0.00649 0.00001 0.00000 0.00001 2.98570 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000593 0.001800 YES RMS Displacement 0.000297 0.001200 YES Predicted change in Energy=-1.426431D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4425 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,7) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3528 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1968 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2177 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8611 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.183 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1087 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9212 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4584 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9792 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.7098 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.0618 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.728 -DE/DX = 0.0009 ! ! D1 D(5,1,2,3) -166.7309 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.1264 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.7858 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 50.0 -DE/DX = -0.0132 ! ! D5 D(1,2,3,8) -137.9018 -DE/DX = -0.0074 ! ! D6 D(2,3,4,8) 171.0677 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402691 RMS(Int)= 0.00217878 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00217874 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217874 Iteration 1 RMS(Cart)= 0.00144328 RMS(Int)= 0.00078062 Iteration 2 RMS(Cart)= 0.00051719 RMS(Int)= 0.00086570 Iteration 3 RMS(Cart)= 0.00018529 RMS(Int)= 0.00093156 Iteration 4 RMS(Cart)= 0.00006638 RMS(Int)= 0.00095862 Iteration 5 RMS(Cart)= 0.00002378 RMS(Int)= 0.00096871 Iteration 6 RMS(Cart)= 0.00000852 RMS(Int)= 0.00097237 Iteration 7 RMS(Cart)= 0.00000305 RMS(Int)= 0.00097369 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097417 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043669 -0.054182 0.071248 2 8 0 0.087847 0.124478 1.501937 3 6 0 1.304431 0.064707 2.090607 4 8 0 2.274204 0.679751 1.753680 5 1 0 -0.948685 0.258211 -0.243109 6 1 0 0.801506 0.555818 -0.419588 7 1 0 0.192885 -1.109236 -0.163081 8 1 0 1.245440 -0.519547 3.020806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442477 0.000000 3 C 2.383582 1.352841 0.000000 4 O 2.888688 2.269771 1.196770 0.000000 5 H 1.086820 2.034078 3.249647 3.814693 0.000000 6 H 1.089650 2.094665 2.606760 2.628172 1.784064 7 H 1.091015 2.074938 2.773587 3.347586 1.783115 8 H 3.218806 2.015379 1.100048 2.025409 4.009020 6 7 8 6 H 0.000000 7 H 1.791262 0.000000 8 H 3.631776 3.404812 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4473411 6.0578801 5.0789185 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9136400295 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003200 0.002384 0.000330 Rot= 0.999999 -0.000320 0.000466 -0.001040 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131542165 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872774 0.008281680 -0.001015746 2 8 0.000034994 -0.016808025 -0.002282686 3 6 -0.003923776 0.017425138 0.010544389 4 8 0.002918848 -0.008621416 -0.007062348 5 1 0.000010652 -0.000001048 -0.000026511 6 1 0.000009776 0.000040959 -0.000008292 7 1 -0.000019828 -0.000017807 -0.000034212 8 1 0.000096559 -0.000299483 -0.000114594 ------------------------------------------------------------------- Cartesian Forces: Max 0.017425138 RMS 0.006195290 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013348208 RMS 0.003476115 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 52 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03857 0.09914 0.10266 0.15279 Eigenvalues --- 0.15924 0.16576 0.19238 0.23720 0.27308 Eigenvalues --- 0.33498 0.34755 0.34775 0.34878 0.36252 Eigenvalues --- 0.39313 0.918861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.11532966D-06 EMin= 1.94894084D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00217742 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000646 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72589 0.00002 0.00000 -0.00020 -0.00020 2.72568 R2 2.05379 -0.00000 0.00000 0.00002 0.00002 2.05382 R3 2.05914 0.00003 0.00000 0.00013 0.00013 2.05927 R4 2.06172 0.00002 0.00000 0.00009 0.00009 2.06181 R5 2.55650 0.00027 0.00000 0.00080 0.00080 2.55730 R6 2.26157 -0.00008 0.00000 -0.00024 -0.00024 2.26133 R7 2.07879 0.00006 0.00000 0.00010 0.00010 2.07889 A1 1.85380 0.00003 0.00000 0.00022 0.00022 1.85402 A2 1.93492 -0.00003 0.00000 -0.00012 -0.00012 1.93481 A3 1.90563 0.00005 0.00000 0.00036 0.00036 1.90599 A4 1.92179 -0.00003 0.00000 -0.00042 -0.00042 1.92137 A5 1.91848 -0.00003 0.00000 -0.00020 -0.00020 1.91828 A6 1.92782 0.00001 0.00000 0.00015 0.00015 1.92798 A7 2.04165 0.00011 0.00000 0.00021 0.00021 2.04186 A8 2.19383 0.00009 0.00000 -0.00038 -0.00039 2.19344 A9 1.92111 -0.00019 0.00000 0.00083 0.00082 1.92193 A10 2.15852 0.00092 0.00000 0.00054 0.00053 2.15905 D1 -2.91058 0.00001 0.00000 0.00064 0.00064 -2.90994 D2 -0.82306 -0.00002 0.00000 0.00020 0.00020 -0.82285 D3 1.30470 0.00001 0.00000 0.00056 0.00056 1.30527 D4 0.89012 -0.01335 0.00000 0.00000 0.00000 0.89012 D5 -2.39706 -0.00717 0.00000 0.00735 0.00735 -2.38971 D6 2.97712 0.00688 0.00000 0.00831 0.00831 2.98543 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005876 0.001800 NO RMS Displacement 0.002178 0.001200 NO Predicted change in Energy=-2.544325D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043673 -0.054393 0.071524 2 8 0 0.087336 0.126031 1.501899 3 6 0 1.303922 0.066616 2.091570 4 8 0 2.273742 0.681062 1.754139 5 1 0 -0.948182 0.258516 -0.243937 6 1 0 0.802135 0.554664 -0.419673 7 1 0 0.192031 -1.109839 -0.161790 8 1 0 1.246640 -0.522657 3.018768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442370 0.000000 3 C 2.384000 1.353264 0.000000 4 O 2.888822 2.269814 1.196643 0.000000 5 H 1.086833 2.034157 3.250137 3.814662 0.000000 6 H 1.089719 2.094541 2.606975 2.628129 1.783871 7 H 1.091060 2.075138 2.774523 3.348377 1.783040 8 H 3.217553 2.016352 1.100100 2.025627 4.009080 6 7 8 6 H 0.000000 7 H 1.791452 0.000000 8 H 3.630576 3.401902 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4471628 6.0562936 5.0787732 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9070536753 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000065 0.000333 0.000304 Rot= 1.000000 0.000274 0.000126 -0.000005 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131544717 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000934219 0.008329768 -0.001079904 2 8 0.000107857 -0.016645828 -0.001913854 3 6 -0.003914327 0.016664209 0.009840258 4 8 0.002896094 -0.008332202 -0.006841868 5 1 -0.000001085 -0.000003484 0.000004917 6 1 0.000000834 -0.000004756 -0.000001609 7 1 0.000000821 -0.000001266 -0.000002734 8 1 -0.000024414 -0.000006441 -0.000005206 ------------------------------------------------------------------- Cartesian Forces: Max 0.016664209 RMS 0.006009213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013157330 RMS 0.003424863 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 52 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-06 DEPred=-2.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 8.4853D-01 3.3714D-02 Trust test= 1.00D+00 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03833 0.09914 0.10269 0.15289 Eigenvalues --- 0.15923 0.16581 0.19244 0.23718 0.27331 Eigenvalues --- 0.33500 0.34756 0.34775 0.34877 0.36241 Eigenvalues --- 0.39329 0.918851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15758655D-08 EMin= 1.94983917D-03 Quartic linear search produced a step of 0.00084. Iteration 1 RMS(Cart)= 0.00025071 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72568 0.00000 -0.00000 0.00000 0.00000 2.72569 R2 2.05382 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R3 2.05927 -0.00000 0.00000 -0.00000 -0.00000 2.05927 R4 2.06181 0.00000 0.00000 0.00001 0.00001 2.06181 R5 2.55730 0.00000 0.00000 0.00001 0.00001 2.55730 R6 2.26133 -0.00000 -0.00000 0.00000 0.00000 2.26133 R7 2.07889 0.00000 0.00000 0.00001 0.00001 2.07890 A1 1.85402 -0.00001 0.00000 -0.00004 -0.00004 1.85398 A2 1.93481 0.00001 -0.00000 0.00003 0.00003 1.93483 A3 1.90599 0.00000 0.00000 0.00002 0.00002 1.90601 A4 1.92137 0.00000 -0.00000 0.00003 0.00003 1.92141 A5 1.91828 -0.00000 -0.00000 -0.00001 -0.00001 1.91827 A6 1.92798 -0.00000 0.00000 -0.00003 -0.00003 1.92795 A7 2.04186 -0.00001 0.00000 -0.00002 -0.00002 2.04185 A8 2.19344 0.00014 -0.00000 -0.00003 -0.00003 2.19341 A9 1.92193 -0.00026 0.00000 -0.00016 -0.00016 1.92177 A10 2.15905 0.00085 0.00000 0.00019 0.00019 2.15923 D1 -2.90994 -0.00000 0.00000 -0.00048 -0.00048 -2.91042 D2 -0.82285 0.00000 0.00000 -0.00045 -0.00045 -0.82330 D3 1.30527 0.00000 0.00000 -0.00046 -0.00046 1.30481 D4 0.89012 -0.01316 0.00000 0.00000 0.00000 0.89012 D5 -2.38971 -0.00734 0.00001 0.00002 0.00003 -2.38968 D6 2.98543 0.00647 0.00001 -0.00001 0.00000 2.98543 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000499 0.001800 YES RMS Displacement 0.000251 0.001200 YES Predicted change in Energy=-1.027804D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4424 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0897 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3533 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1966 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1001 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2277 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8562 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2052 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0867 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9095 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4651 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9902 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.6746 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.1184 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.7043 -DE/DX = 0.0009 ! ! D1 D(5,1,2,3) -166.7273 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.1459 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.7862 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 51.0 -DE/DX = -0.0132 ! ! D5 D(1,2,3,8) -136.9203 -DE/DX = -0.0073 ! ! D6 D(2,3,4,8) 171.0525 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402923 RMS(Int)= 0.00217838 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00217834 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217834 Iteration 1 RMS(Cart)= 0.00144358 RMS(Int)= 0.00078018 Iteration 2 RMS(Cart)= 0.00051710 RMS(Int)= 0.00086520 Iteration 3 RMS(Cart)= 0.00018519 RMS(Int)= 0.00093099 Iteration 4 RMS(Cart)= 0.00006632 RMS(Int)= 0.00095801 Iteration 5 RMS(Cart)= 0.00002375 RMS(Int)= 0.00096808 Iteration 6 RMS(Cart)= 0.00000850 RMS(Int)= 0.00097174 Iteration 7 RMS(Cart)= 0.00000305 RMS(Int)= 0.00097305 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097352 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043254 -0.055015 0.071366 2 8 0 0.088436 0.129199 1.501213 3 6 0 1.305108 0.066484 2.090372 4 8 0 2.272674 0.688785 1.760950 5 1 0 -0.947676 0.260579 -0.244321 6 1 0 0.803601 0.549930 -0.421992 7 1 0 0.187669 -1.111628 -0.159142 8 1 0 1.248232 -0.528335 3.014054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442372 0.000000 3 C 2.383993 1.353268 0.000000 4 O 2.894520 2.269691 1.196647 0.000000 5 H 1.086831 2.034128 3.250154 3.817739 0.000000 6 H 1.089719 2.094563 2.607145 2.634899 1.783890 7 H 1.091064 2.075157 2.774334 3.357899 1.783035 8 H 3.214874 2.016474 1.100106 2.025126 4.007669 6 7 8 6 H 0.000000 7 H 1.791434 0.000000 8 H 3.628604 3.396204 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5306035 6.0372084 5.0746069 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8833782855 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003248 0.002389 0.000334 Rot= 0.999999 -0.000329 0.000472 -0.001047 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131184890 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000904992 0.008242494 -0.001042428 2 8 -0.000002315 -0.016680089 -0.002275061 3 6 -0.003943063 0.017217230 0.010643393 4 8 0.002939508 -0.008500424 -0.007135844 5 1 0.000010393 -0.000001012 -0.000025925 6 1 0.000010153 0.000041111 -0.000008242 7 1 -0.000018785 -0.000017638 -0.000036194 8 1 0.000099117 -0.000301671 -0.000119699 ------------------------------------------------------------------- Cartesian Forces: Max 0.017217230 RMS 0.006159160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013306082 RMS 0.003464833 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 53 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03834 0.09914 0.10269 0.15279 Eigenvalues --- 0.15923 0.16581 0.19244 0.23719 0.27332 Eigenvalues --- 0.33500 0.34756 0.34775 0.34877 0.36241 Eigenvalues --- 0.39329 0.918851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.27175855D-06 EMin= 1.94985138D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00206785 RMS(Int)= 0.00000743 Iteration 2 RMS(Cart)= 0.00000621 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72569 0.00002 0.00000 -0.00021 -0.00021 2.72548 R2 2.05381 -0.00000 0.00000 0.00002 0.00002 2.05383 R3 2.05927 0.00003 0.00000 0.00013 0.00013 2.05940 R4 2.06181 0.00002 0.00000 0.00009 0.00009 2.06190 R5 2.55731 0.00027 0.00000 0.00080 0.00080 2.55811 R6 2.26133 -0.00008 0.00000 -0.00025 -0.00025 2.26109 R7 2.07890 0.00006 0.00000 0.00010 0.00010 2.07900 A1 1.85398 0.00003 0.00000 0.00017 0.00017 1.85415 A2 1.93483 -0.00003 0.00000 -0.00011 -0.00011 1.93473 A3 1.90601 0.00006 0.00000 0.00042 0.00042 1.90643 A4 1.92141 -0.00003 0.00000 -0.00040 -0.00040 1.92101 A5 1.91827 -0.00003 0.00000 -0.00019 -0.00019 1.91808 A6 1.92795 0.00001 0.00000 0.00011 0.00011 1.92806 A7 2.04185 0.00011 0.00000 0.00017 0.00017 2.04202 A8 2.19321 0.00009 0.00000 -0.00040 -0.00041 2.19280 A9 1.92210 -0.00019 0.00000 0.00086 0.00085 1.92294 A10 2.15811 0.00092 0.00000 0.00055 0.00054 2.15864 D1 -2.91042 0.00001 0.00000 -0.00029 -0.00029 -2.91071 D2 -0.82330 -0.00002 0.00000 -0.00073 -0.00073 -0.82403 D3 1.30481 0.00001 0.00000 -0.00037 -0.00037 1.30443 D4 0.90757 -0.01331 0.00000 0.00000 0.00000 0.90757 D5 -2.37994 -0.00714 0.00000 0.00749 0.00749 -2.37245 D6 2.97685 0.00686 0.00000 0.00847 0.00847 2.98531 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005710 0.001800 NO RMS Displacement 0.002068 0.001200 NO Predicted change in Energy=-2.622203D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043270 -0.055135 0.071661 2 8 0 0.087931 0.131126 1.501147 3 6 0 1.304561 0.068334 2.091358 4 8 0 2.272452 0.689546 1.761304 5 1 0 -0.947333 0.260459 -0.245089 6 1 0 0.803928 0.549123 -0.422216 7 1 0 0.187309 -1.112097 -0.157705 8 1 0 1.249178 -0.531356 3.012040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442261 0.000000 3 C 2.384381 1.353692 0.000000 4 O 2.894597 2.269724 1.196517 0.000000 5 H 1.086842 2.034168 3.250680 3.817950 0.000000 6 H 1.089790 2.094445 2.607651 2.635155 1.783708 7 H 1.091111 2.075397 2.774879 3.358025 1.782963 8 H 3.213538 2.017467 1.100159 2.025347 4.007557 6 7 8 6 H 0.000000 7 H 1.791601 0.000000 8 H 3.627643 3.392950 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5297379 6.0358016 5.0745903 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8772270144 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000068 0.000500 0.000295 Rot= 1.000000 0.000334 0.000129 0.000151 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131187520 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000970398 0.008288989 -0.001111152 2 8 0.000060943 -0.016518422 -0.001895536 3 6 -0.003919584 0.016454670 0.009916318 4 8 0.002912808 -0.008210368 -0.006905175 5 1 -0.000000992 -0.000003067 0.000004425 6 1 0.000000813 -0.000004269 -0.000001198 7 1 0.000000568 -0.000001197 -0.000002419 8 1 -0.000024954 -0.000006336 -0.000005263 ------------------------------------------------------------------- Cartesian Forces: Max 0.016518422 RMS 0.005969953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013109280 RMS 0.003412004 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 53 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4345D-02 Trust test= 1.00D+00 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03814 0.09914 0.10272 0.15290 Eigenvalues --- 0.15922 0.16585 0.19248 0.23717 0.27354 Eigenvalues --- 0.33502 0.34756 0.34774 0.34876 0.36232 Eigenvalues --- 0.39348 0.918841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.13140703D-08 EMin= 1.94909929D-03 Quartic linear search produced a step of 0.00081. Iteration 1 RMS(Cart)= 0.00021372 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72548 0.00000 -0.00000 0.00000 0.00000 2.72548 R2 2.05383 -0.00000 0.00000 -0.00000 -0.00000 2.05383 R3 2.05940 -0.00000 0.00000 -0.00000 -0.00000 2.05940 R4 2.06190 0.00000 0.00000 0.00001 0.00001 2.06191 R5 2.55811 0.00000 0.00000 0.00001 0.00001 2.55811 R6 2.26109 -0.00000 -0.00000 0.00000 0.00000 2.26109 R7 2.07900 0.00000 0.00000 0.00001 0.00001 2.07901 A1 1.85415 -0.00001 0.00000 -0.00003 -0.00003 1.85412 A2 1.93473 0.00000 -0.00000 0.00003 0.00002 1.93475 A3 1.90643 0.00000 0.00000 0.00002 0.00002 1.90645 A4 1.92101 0.00000 -0.00000 0.00003 0.00003 1.92104 A5 1.91808 -0.00000 -0.00000 -0.00001 -0.00001 1.91807 A6 1.92806 -0.00000 0.00000 -0.00003 -0.00003 1.92803 A7 2.04202 -0.00001 0.00000 -0.00001 -0.00001 2.04201 A8 2.19280 0.00014 -0.00000 -0.00003 -0.00003 2.19278 A9 1.92294 -0.00026 0.00000 -0.00016 -0.00016 1.92278 A10 2.15864 0.00085 0.00000 0.00019 0.00019 2.15883 D1 -2.91071 -0.00000 -0.00000 -0.00040 -0.00040 -2.91111 D2 -0.82403 0.00000 -0.00000 -0.00037 -0.00037 -0.82440 D3 1.30443 0.00000 -0.00000 -0.00038 -0.00038 1.30405 D4 0.90757 -0.01311 0.00000 0.00000 0.00000 0.90757 D5 -2.37245 -0.00731 0.00001 0.00002 0.00002 -2.37242 D6 2.98531 0.00645 0.00001 -0.00001 -0.00000 2.98531 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000432 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-7.412616D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4423 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3537 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1965 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2353 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8517 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2304 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0656 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8979 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9992 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.6384 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.1765 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.6812 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -166.7714 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.2133 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.7384 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 52.0 -DE/DX = -0.0131 ! ! D5 D(1,2,3,8) -135.9312 -DE/DX = -0.0073 ! ! D6 D(2,3,4,8) 171.0459 -DE/DX = 0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403160 RMS(Int)= 0.00217798 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217794 Iteration 1 RMS(Cart)= 0.00144389 RMS(Int)= 0.00077975 Iteration 2 RMS(Cart)= 0.00051702 RMS(Int)= 0.00086471 Iteration 3 RMS(Cart)= 0.00018509 RMS(Int)= 0.00093042 Iteration 4 RMS(Cart)= 0.00006626 RMS(Int)= 0.00095741 Iteration 5 RMS(Cart)= 0.00002372 RMS(Int)= 0.00096746 Iteration 6 RMS(Cart)= 0.00000849 RMS(Int)= 0.00097110 Iteration 7 RMS(Cart)= 0.00000304 RMS(Int)= 0.00097242 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097289 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042844 -0.055768 0.071504 2 8 0 0.089054 0.134260 1.500446 3 6 0 1.305766 0.068224 2.090142 4 8 0 2.271353 0.697249 1.768222 5 1 0 -0.946817 0.262532 -0.245479 6 1 0 0.805382 0.544352 -0.424516 7 1 0 0.182910 -1.113870 -0.155060 8 1 0 1.250805 -0.536979 3.007241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442263 0.000000 3 C 2.384375 1.353695 0.000000 4 O 2.900368 2.269601 1.196521 0.000000 5 H 1.086840 2.034143 3.250694 3.821071 0.000000 6 H 1.089790 2.094464 2.607793 2.642072 1.783725 7 H 1.091115 2.075413 2.774722 3.367604 1.782958 8 H 3.210808 2.017587 1.100165 2.024847 4.006114 6 7 8 6 H 0.000000 7 H 1.791586 0.000000 8 H 3.625553 3.387234 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6153113 6.0165650 5.0703529 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8533490650 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003297 0.002395 0.000336 Rot= 0.999999 -0.000336 0.000479 -0.001051 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130829192 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000939345 0.008193384 -0.001069310 2 8 -0.000046005 -0.016533202 -0.002261108 3 6 -0.003951256 0.016993599 0.010724726 4 8 0.002953493 -0.008372437 -0.007197794 5 1 0.000010116 -0.000001042 -0.000025248 6 1 0.000010474 0.000041132 -0.000008218 7 1 -0.000017773 -0.000017554 -0.000038133 8 1 0.000101606 -0.000303880 -0.000124915 ------------------------------------------------------------------- Cartesian Forces: Max 0.016993599 RMS 0.006116186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013249253 RMS 0.003449732 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 54 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03815 0.09913 0.10272 0.15280 Eigenvalues --- 0.15922 0.16585 0.19248 0.23718 0.27355 Eigenvalues --- 0.33502 0.34756 0.34774 0.34876 0.36232 Eigenvalues --- 0.39348 0.918841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43730657D-06 EMin= 1.94910912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00205487 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000618 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72548 0.00002 0.00000 -0.00022 -0.00022 2.72527 R2 2.05383 -0.00000 0.00000 0.00002 0.00002 2.05385 R3 2.05941 0.00003 0.00000 0.00013 0.00013 2.05954 R4 2.06191 0.00002 0.00000 0.00009 0.00009 2.06200 R5 2.55811 0.00027 0.00000 0.00080 0.00080 2.55892 R6 2.26110 -0.00008 0.00000 -0.00025 -0.00025 2.26085 R7 2.07901 0.00006 0.00000 0.00010 0.00010 2.07911 A1 1.85412 0.00003 0.00000 0.00013 0.00013 1.85425 A2 1.93475 -0.00003 0.00000 -0.00010 -0.00010 1.93465 A3 1.90645 0.00006 0.00000 0.00047 0.00047 1.90692 A4 1.92104 -0.00003 0.00000 -0.00038 -0.00038 1.92066 A5 1.91807 -0.00003 0.00000 -0.00019 -0.00019 1.91788 A6 1.92803 0.00000 0.00000 0.00008 0.00008 1.92811 A7 2.04201 0.00011 0.00000 0.00014 0.00014 2.04215 A8 2.19258 0.00009 0.00000 -0.00041 -0.00042 2.19216 A9 1.92311 -0.00019 0.00000 0.00088 0.00087 1.92398 A10 2.15770 0.00092 0.00000 0.00055 0.00055 2.15825 D1 -2.91111 0.00001 0.00000 -0.00111 -0.00111 -2.91223 D2 -0.82440 -0.00002 0.00000 -0.00155 -0.00155 -0.82595 D3 1.30405 0.00000 0.00000 -0.00120 -0.00120 1.30284 D4 0.92502 -0.01325 0.00000 0.00000 0.00000 0.92502 D5 -2.36269 -0.00710 0.00000 0.00764 0.00764 -2.35505 D6 2.97673 0.00684 0.00000 0.00863 0.00863 2.98535 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.005573 0.001800 NO RMS Displacement 0.002055 0.001200 NO Predicted change in Energy=-2.704649D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042873 -0.055809 0.071818 2 8 0 0.088557 0.136521 1.500354 3 6 0 1.305183 0.070026 2.091149 4 8 0 2.271346 0.697529 1.768481 5 1 0 -0.946617 0.262034 -0.246189 6 1 0 0.805446 0.543850 -0.424861 7 1 0 0.182989 -1.114224 -0.153491 8 1 0 1.251519 -0.539928 3.005239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442149 0.000000 3 C 2.384735 1.354120 0.000000 4 O 2.900393 2.269624 1.196389 0.000000 5 H 1.086850 2.034146 3.251249 3.821496 0.000000 6 H 1.089862 2.094350 2.608555 2.642580 1.783555 7 H 1.091164 2.075688 2.774919 3.367144 1.782888 8 H 3.209386 2.018599 1.100219 2.025072 4.005836 6 7 8 6 H 0.000000 7 H 1.791732 0.000000 8 H 3.624796 3.383658 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6137981 6.0153236 5.0704593 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8476214265 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000072 0.000648 0.000287 Rot= 1.000000 0.000387 0.000132 0.000290 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130831904 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001008022 0.008237793 -0.001142181 2 8 0.000008638 -0.016371474 -0.001871507 3 6 -0.003914749 0.016228744 0.009975111 4 8 0.002923293 -0.008081147 -0.006957055 5 1 -0.000000904 -0.000002683 0.000003959 6 1 0.000000790 -0.000003809 -0.000000840 7 1 0.000000343 -0.000001123 -0.000002140 8 1 -0.000025433 -0.000006303 -0.000005347 ------------------------------------------------------------------- Cartesian Forces: Max 0.016371474 RMS 0.005923688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013046209 RMS 0.003395241 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 54 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-02 DXNew= 8.4853D-01 3.5537D-02 Trust test= 1.00D+00 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03797 0.09912 0.10275 0.15291 Eigenvalues --- 0.15921 0.16588 0.19252 0.23716 0.27375 Eigenvalues --- 0.33504 0.34757 0.34774 0.34875 0.36223 Eigenvalues --- 0.39367 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12057742D-08 EMin= 1.94761646D-03 Quartic linear search produced a step of 0.00078. Iteration 1 RMS(Cart)= 0.00018391 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72527 0.00000 -0.00000 0.00000 0.00000 2.72527 R2 2.05385 -0.00000 0.00000 -0.00000 -0.00000 2.05384 R3 2.05954 -0.00000 0.00000 -0.00000 -0.00000 2.05954 R4 2.06200 0.00000 0.00000 0.00000 0.00000 2.06201 R5 2.55892 0.00000 0.00000 0.00001 0.00001 2.55892 R6 2.26085 -0.00000 -0.00000 0.00000 0.00000 2.26085 R7 2.07911 0.00000 0.00000 0.00001 0.00001 2.07912 A1 1.85425 -0.00001 0.00000 -0.00003 -0.00003 1.85422 A2 1.93465 0.00000 -0.00000 0.00002 0.00002 1.93467 A3 1.90692 0.00000 0.00000 0.00001 0.00001 1.90693 A4 1.92066 0.00000 -0.00000 0.00003 0.00003 1.92069 A5 1.91788 -0.00000 -0.00000 -0.00001 -0.00001 1.91787 A6 1.92811 -0.00000 0.00000 -0.00003 -0.00003 1.92808 A7 2.04215 -0.00001 0.00000 -0.00001 -0.00001 2.04213 A8 2.19216 0.00014 -0.00000 -0.00003 -0.00003 2.19213 A9 1.92398 -0.00026 0.00000 -0.00016 -0.00016 1.92382 A10 2.15825 0.00085 0.00000 0.00019 0.00019 2.15844 D1 -2.91223 -0.00000 -0.00000 -0.00034 -0.00034 -2.91256 D2 -0.82595 0.00000 -0.00000 -0.00031 -0.00031 -0.82626 D3 1.30284 0.00000 -0.00000 -0.00032 -0.00032 1.30253 D4 0.92502 -0.01305 0.00000 0.00000 0.00000 0.92502 D5 -2.35505 -0.00727 0.00001 0.00002 0.00002 -2.35503 D6 2.98535 0.00642 0.00001 -0.00001 -0.00001 2.98535 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000402 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-5.414371D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4421 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0868 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3541 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1964 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2406 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8475 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2584 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0456 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8865 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4723 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0063 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.6014 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.2358 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.6585 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -166.8583 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.3234 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.6475 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 53.0 -DE/DX = -0.013 ! ! D5 D(1,2,3,8) -134.9344 -DE/DX = -0.0073 ! ! D6 D(2,3,4,8) 171.0481 -DE/DX = 0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403402 RMS(Int)= 0.00217758 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217754 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217754 Iteration 1 RMS(Cart)= 0.00144421 RMS(Int)= 0.00077932 Iteration 2 RMS(Cart)= 0.00051695 RMS(Int)= 0.00086422 Iteration 3 RMS(Cart)= 0.00018500 RMS(Int)= 0.00092986 Iteration 4 RMS(Cart)= 0.00006620 RMS(Int)= 0.00095680 Iteration 5 RMS(Cart)= 0.00002369 RMS(Int)= 0.00096684 Iteration 6 RMS(Cart)= 0.00000848 RMS(Int)= 0.00097048 Iteration 7 RMS(Cart)= 0.00000303 RMS(Int)= 0.00097178 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097225 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042440 -0.056450 0.071660 2 8 0 0.089704 0.139626 1.499638 3 6 0 1.306407 0.069936 2.089915 4 8 0 2.270221 0.705203 1.775502 5 1 0 -0.946095 0.264112 -0.246583 6 1 0 0.806884 0.539049 -0.427144 7 1 0 0.178560 -1.115982 -0.150846 8 1 0 1.253176 -0.545494 3.000358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442151 0.000000 3 C 2.384730 1.354123 0.000000 4 O 2.906234 2.269500 1.196393 0.000000 5 H 1.086848 2.034124 3.251260 3.824666 0.000000 6 H 1.089862 2.094367 2.608673 2.649643 1.783571 7 H 1.091167 2.075703 2.774788 3.376770 1.782883 8 H 3.206606 2.018717 1.100225 2.024573 4.004358 6 7 8 6 H 0.000000 7 H 1.791719 0.000000 8 H 3.622593 3.377920 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7015181 5.9959457 5.0661524 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8235552168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003345 0.002403 0.000338 Rot= 0.999999 -0.000343 0.000485 -0.001052 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130475484 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000975228 0.008134100 -0.001096049 2 8 -0.000094969 -0.016367008 -0.002241198 3 6 -0.003949190 0.016753931 0.010788114 4 8 0.002961129 -0.008237308 -0.007247910 5 1 0.000009821 -0.000001129 -0.000024500 6 1 0.000010740 0.000041046 -0.000008202 7 1 -0.000016788 -0.000017549 -0.000040017 8 1 0.000104029 -0.000306082 -0.000130238 ------------------------------------------------------------------- Cartesian Forces: Max 0.016753931 RMS 0.006066234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013177278 RMS 0.003430698 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 55 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03798 0.09912 0.10275 0.15280 Eigenvalues --- 0.15921 0.16588 0.19252 0.23716 0.27376 Eigenvalues --- 0.33505 0.34757 0.34774 0.34875 0.36223 Eigenvalues --- 0.39367 0.918831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.61065942D-06 EMin= 1.94762442D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00211175 RMS(Int)= 0.00000749 Iteration 2 RMS(Cart)= 0.00000633 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72527 0.00002 0.00000 -0.00022 -0.00022 2.72505 R2 2.05385 -0.00000 0.00000 0.00002 0.00002 2.05386 R3 2.05954 0.00003 0.00000 0.00014 0.00014 2.05968 R4 2.06201 0.00002 0.00000 0.00010 0.00010 2.06210 R5 2.55892 0.00027 0.00000 0.00080 0.00080 2.55972 R6 2.26086 -0.00008 0.00000 -0.00025 -0.00025 2.26060 R7 2.07912 0.00006 0.00000 0.00011 0.00011 2.07923 A1 1.85422 0.00002 0.00000 0.00009 0.00009 1.85431 A2 1.93467 -0.00003 0.00000 -0.00009 -0.00009 1.93458 A3 1.90693 0.00006 0.00000 0.00052 0.00052 1.90745 A4 1.92069 -0.00003 0.00000 -0.00036 -0.00036 1.92032 A5 1.91787 -0.00003 0.00000 -0.00019 -0.00019 1.91768 A6 1.92808 0.00000 0.00000 0.00004 0.00004 1.92812 A7 2.04213 0.00011 0.00000 0.00010 0.00010 2.04224 A8 2.19193 0.00009 0.00000 -0.00043 -0.00044 2.19150 A9 1.92414 -0.00019 0.00000 0.00091 0.00090 1.92504 A10 2.15731 0.00092 0.00000 0.00056 0.00055 2.15786 D1 -2.91256 0.00001 0.00000 -0.00185 -0.00185 -2.91441 D2 -0.82626 -0.00002 0.00000 -0.00228 -0.00228 -0.82854 D3 1.30253 0.00000 0.00000 -0.00194 -0.00194 1.30058 D4 0.94248 -0.01318 0.00000 0.00000 0.00000 0.94248 D5 -2.34530 -0.00705 0.00000 0.00778 0.00778 -2.33752 D6 2.97676 0.00681 0.00000 0.00878 0.00878 2.98554 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.005462 0.001800 NO RMS Displacement 0.002112 0.001200 NO Predicted change in Energy=-2.791008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042481 -0.056421 0.071992 2 8 0 0.089215 0.142185 1.499519 3 6 0 1.305788 0.071698 2.090945 4 8 0 2.270407 0.705064 1.775677 5 1 0 -0.946023 0.263279 -0.247237 6 1 0 0.806720 0.538815 -0.427598 7 1 0 0.179030 -1.116235 -0.149156 8 1 0 1.253678 -0.548385 2.998358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442034 0.000000 3 C 2.385063 1.354548 0.000000 4 O 2.906209 2.269514 1.196259 0.000000 5 H 1.086856 2.034094 3.251837 3.825281 0.000000 6 H 1.089934 2.094256 2.609659 2.650365 1.783412 7 H 1.091219 2.076010 2.774675 3.375791 1.782814 8 H 3.205096 2.019747 1.100281 2.024802 4.003919 6 7 8 6 H 0.000000 7 H 1.791847 0.000000 8 H 3.622009 3.374043 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6993867 5.9948591 5.0663778 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8182466032 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000076 0.000780 0.000280 Rot= 1.000000 0.000435 0.000136 0.000412 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130478283 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001046565 0.008176009 -0.001172679 2 8 -0.000048113 -0.016204705 -0.001842101 3 6 -0.003900508 0.015986229 0.010016318 4 8 0.002927822 -0.007944452 -0.006997191 5 1 -0.000000824 -0.000002336 0.000003527 6 1 0.000000766 -0.000003382 -0.000000530 7 1 0.000000146 -0.000001046 -0.000001894 8 1 -0.000025855 -0.000006318 -0.000005450 ------------------------------------------------------------------- Cartesian Forces: Max 0.016204705 RMS 0.005870313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012967723 RMS 0.003374472 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 55 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.79D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-02 DXNew= 8.4853D-01 3.7066D-02 Trust test= 1.00D+00 RLast= 1.24D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03781 0.09911 0.10278 0.15292 Eigenvalues --- 0.15920 0.16591 0.19254 0.23715 0.27395 Eigenvalues --- 0.33506 0.34757 0.34773 0.34874 0.36216 Eigenvalues --- 0.39388 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11992000D-08 EMin= 1.94598691D-03 Quartic linear search produced a step of 0.00073. Iteration 1 RMS(Cart)= 0.00015983 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72505 0.00000 -0.00000 0.00000 0.00000 2.72505 R2 2.05386 -0.00000 0.00000 -0.00000 -0.00000 2.05386 R3 2.05968 -0.00000 0.00000 -0.00000 -0.00000 2.05968 R4 2.06210 0.00000 0.00000 0.00000 0.00000 2.06211 R5 2.55972 0.00000 0.00000 0.00000 0.00001 2.55973 R6 2.26060 -0.00000 -0.00000 0.00000 0.00000 2.26060 R7 2.07923 0.00000 0.00000 0.00001 0.00001 2.07924 A1 1.85431 -0.00000 0.00000 -0.00002 -0.00002 1.85428 A2 1.93458 0.00000 -0.00000 0.00002 0.00002 1.93460 A3 1.90745 0.00000 0.00000 0.00001 0.00001 1.90746 A4 1.92032 0.00000 -0.00000 0.00003 0.00003 1.92035 A5 1.91768 -0.00000 -0.00000 -0.00001 -0.00001 1.91767 A6 1.92812 -0.00000 0.00000 -0.00002 -0.00002 1.92810 A7 2.04224 -0.00001 0.00000 -0.00001 -0.00001 2.04223 A8 2.19150 0.00014 -0.00000 -0.00003 -0.00003 2.19147 A9 1.92504 -0.00026 0.00000 -0.00017 -0.00017 1.92487 A10 2.15786 0.00084 0.00000 0.00019 0.00019 2.15806 D1 -2.91441 -0.00000 -0.00000 -0.00028 -0.00028 -2.91470 D2 -0.82854 0.00000 -0.00000 -0.00026 -0.00026 -0.82880 D3 1.30058 0.00000 -0.00000 -0.00027 -0.00027 1.30032 D4 0.94248 -0.01297 0.00000 0.00000 0.00000 0.94248 D5 -2.33752 -0.00723 0.00001 0.00001 0.00002 -2.33750 D6 2.98554 0.00638 0.00001 -0.00001 -0.00001 2.98554 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000377 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-4.063788D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3545 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1963 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2439 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8435 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2889 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0265 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8751 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4732 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0115 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.5635 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.2964 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.6365 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -166.9835 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.4718 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.518 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 54.0 -DE/DX = -0.013 ! ! D5 D(1,2,3,8) -133.9299 -DE/DX = -0.0072 ! ! D6 D(2,3,4,8) 171.059 -DE/DX = 0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403646 RMS(Int)= 0.00217719 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217715 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217715 Iteration 1 RMS(Cart)= 0.00144456 RMS(Int)= 0.00077890 Iteration 2 RMS(Cart)= 0.00051689 RMS(Int)= 0.00086374 Iteration 3 RMS(Cart)= 0.00018491 RMS(Int)= 0.00092931 Iteration 4 RMS(Cart)= 0.00006614 RMS(Int)= 0.00095621 Iteration 5 RMS(Cart)= 0.00002366 RMS(Int)= 0.00096622 Iteration 6 RMS(Cart)= 0.00000846 RMS(Int)= 0.00096985 Iteration 7 RMS(Cart)= 0.00000303 RMS(Int)= 0.00097116 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00097162 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097179 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042041 -0.057070 0.071836 2 8 0 0.090388 0.145264 1.498787 3 6 0 1.307030 0.071628 2.089692 4 8 0 2.269259 0.712702 1.782797 5 1 0 -0.945499 0.265358 -0.247633 6 1 0 0.808138 0.533989 -0.429865 7 1 0 0.174578 -1.117976 -0.146512 8 1 0 1.255361 -0.553894 2.993398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442035 0.000000 3 C 2.385059 1.354551 0.000000 4 O 2.912119 2.269389 1.196264 0.000000 5 H 1.086855 2.034076 3.251846 3.828502 0.000000 6 H 1.089935 2.094270 2.609758 2.657571 1.783427 7 H 1.091222 2.076023 2.774565 3.385455 1.782810 8 H 3.202266 2.019863 1.100286 2.024305 4.002403 6 7 8 6 H 0.000000 7 H 1.791836 0.000000 8 H 3.619699 3.368280 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7892688 5.9753496 5.0620033 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7940055420 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003394 0.002411 0.000339 Rot= 0.999999 -0.000348 0.000491 -0.001052 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130124190 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001012069 0.008064434 -0.001122315 2 8 -0.000148170 -0.016181242 -0.002215697 3 6 -0.003937627 0.016498021 0.010833311 4 8 0.002962706 -0.008094945 -0.007285923 5 1 0.000009511 -0.000001264 -0.000023695 6 1 0.000010951 0.000040869 -0.000008180 7 1 -0.000015827 -0.000017618 -0.000041838 8 1 0.000106387 -0.000308254 -0.000135663 ------------------------------------------------------------------- Cartesian Forces: Max 0.016498021 RMS 0.006009205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013089778 RMS 0.003407635 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 56 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03782 0.09911 0.10278 0.15281 Eigenvalues --- 0.15919 0.16591 0.19254 0.23715 0.27397 Eigenvalues --- 0.33507 0.34757 0.34773 0.34874 0.36216 Eigenvalues --- 0.39388 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.79064052D-06 EMin= 1.94599345D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00221302 RMS(Int)= 0.00000768 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000344 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000344 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72505 0.00002 0.00000 -0.00023 -0.00023 2.72482 R2 2.05386 -0.00000 0.00000 0.00001 0.00001 2.05387 R3 2.05968 0.00003 0.00000 0.00014 0.00014 2.05982 R4 2.06211 0.00002 0.00000 0.00010 0.00010 2.06221 R5 2.55973 0.00027 0.00000 0.00080 0.00080 2.56053 R6 2.26061 -0.00009 0.00000 -0.00026 -0.00026 2.26035 R7 2.07924 0.00006 0.00000 0.00011 0.00011 2.07935 A1 1.85428 0.00002 0.00000 0.00005 0.00005 1.85433 A2 1.93460 -0.00003 0.00000 -0.00009 -0.00009 1.93452 A3 1.90746 0.00007 0.00000 0.00056 0.00056 1.90802 A4 1.92035 -0.00003 0.00000 -0.00034 -0.00034 1.92001 A5 1.91767 -0.00003 0.00000 -0.00019 -0.00019 1.91748 A6 1.92810 0.00000 0.00000 0.00001 0.00001 1.92811 A7 2.04223 0.00010 0.00000 0.00007 0.00007 2.04229 A8 2.19127 0.00008 0.00000 -0.00044 -0.00045 2.19082 A9 1.92519 -0.00018 0.00000 0.00093 0.00092 1.92611 A10 2.15693 0.00091 0.00000 0.00057 0.00056 2.15749 D1 -2.91470 0.00001 0.00000 -0.00250 -0.00250 -2.91720 D2 -0.82880 -0.00002 0.00000 -0.00293 -0.00293 -0.83173 D3 1.30032 0.00000 0.00000 -0.00260 -0.00260 1.29772 D4 0.95993 -0.01309 0.00000 0.00000 0.00000 0.95993 D5 -2.32777 -0.00699 0.00000 0.00793 0.00793 -2.31985 D6 2.97695 0.00677 0.00000 0.00894 0.00894 2.98589 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.005373 0.001800 NO RMS Displacement 0.002213 0.001200 NO Predicted change in Energy=-2.880698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.042096 -0.056980 0.072186 2 8 0 0.089908 0.148092 1.498643 3 6 0 1.306375 0.073358 2.090743 4 8 0 2.269618 0.712196 1.782896 5 1 0 -0.945541 0.264225 -0.248233 6 1 0 0.807775 0.533990 -0.430414 7 1 0 0.175398 -1.118143 -0.144711 8 1 0 1.255667 -0.556737 2.991390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441915 0.000000 3 C 2.385364 1.354976 0.000000 4 O 2.912046 2.269394 1.196128 0.000000 5 H 1.086862 2.034015 3.252441 3.829284 0.000000 6 H 1.090007 2.094161 2.610942 2.658474 1.783278 7 H 1.091275 2.076360 2.774173 3.384016 1.782741 8 H 3.200666 2.020909 1.100343 2.024536 4.001807 6 7 8 6 H 0.000000 7 H 1.791946 0.000000 8 H 3.619259 3.364117 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7865394 5.9744099 5.0623451 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7891170024 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000081 0.000898 0.000273 Rot= 1.000000 0.000478 0.000139 0.000520 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130127079 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001085516 0.008103497 -0.001202341 2 8 -0.000108403 -0.016017923 -0.001807657 3 6 -0.003877483 0.015727028 0.010039658 4 8 0.002926633 -0.007800252 -0.007025289 5 1 -0.000000753 -0.000002027 0.000003135 6 1 0.000000740 -0.000002991 -0.000000261 7 1 -0.000000025 -0.000000968 -0.000001680 8 1 -0.000026224 -0.000006363 -0.000005565 ------------------------------------------------------------------- Cartesian Forces: Max 0.016017923 RMS 0.005809753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012873482 RMS 0.003349610 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 56 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-06 DEPred=-2.88D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 8.4853D-01 3.8774D-02 Trust test= 1.00D+00 RLast= 1.29D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03765 0.09909 0.10282 0.15293 Eigenvalues --- 0.15919 0.16593 0.19256 0.23713 0.27415 Eigenvalues --- 0.33508 0.34757 0.34773 0.34874 0.36209 Eigenvalues --- 0.39408 0.918811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12573182D-08 EMin= 1.94457645D-03 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.00014045 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72482 0.00000 -0.00000 0.00000 0.00000 2.72483 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.05982 -0.00000 0.00000 -0.00000 -0.00000 2.05981 R4 2.06221 0.00000 0.00000 0.00000 0.00000 2.06222 R5 2.56053 0.00000 0.00000 0.00000 0.00001 2.56054 R6 2.26035 -0.00000 -0.00000 0.00000 0.00000 2.26036 R7 2.07935 0.00000 0.00000 0.00001 0.00001 2.07936 A1 1.85433 -0.00000 0.00000 -0.00002 -0.00002 1.85431 A2 1.93452 0.00000 -0.00000 0.00002 0.00002 1.93453 A3 1.90802 0.00000 0.00000 0.00001 0.00001 1.90803 A4 1.92001 0.00000 -0.00000 0.00002 0.00002 1.92003 A5 1.91748 -0.00000 -0.00000 -0.00001 -0.00001 1.91748 A6 1.92811 -0.00000 0.00000 -0.00002 -0.00002 1.92809 A7 2.04229 -0.00001 0.00000 -0.00001 -0.00001 2.04229 A8 2.19082 0.00014 -0.00000 -0.00003 -0.00003 2.19080 A9 1.92611 -0.00025 0.00000 -0.00017 -0.00017 1.92594 A10 2.15749 0.00083 0.00000 0.00020 0.00020 2.15769 D1 -2.91720 -0.00000 -0.00000 -0.00024 -0.00024 -2.91744 D2 -0.83173 0.00000 -0.00000 -0.00021 -0.00021 -0.83194 D3 1.29772 0.00000 -0.00000 -0.00022 -0.00022 1.29750 D4 0.95993 -0.01287 0.00000 0.00000 0.00000 0.95993 D5 -2.31985 -0.00717 0.00001 0.00001 0.00002 -2.31983 D6 2.98589 0.00634 0.00001 -0.00002 -0.00001 2.98588 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000356 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-3.180731D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4419 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.09 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.355 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1961 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2453 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8396 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3217 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0083 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8638 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4725 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0149 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.5249 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.3581 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.615 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -167.1432 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.6546 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.3538 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 55.0 -DE/DX = -0.0129 ! ! D5 D(1,2,3,8) -132.9175 -DE/DX = -0.0072 ! ! D6 D(2,3,4,8) 171.0789 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403894 RMS(Int)= 0.00217680 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217676 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217676 Iteration 1 RMS(Cart)= 0.00144492 RMS(Int)= 0.00077847 Iteration 2 RMS(Cart)= 0.00051683 RMS(Int)= 0.00086326 Iteration 3 RMS(Cart)= 0.00018482 RMS(Int)= 0.00092876 Iteration 4 RMS(Cart)= 0.00006609 RMS(Int)= 0.00095562 Iteration 5 RMS(Cart)= 0.00002363 RMS(Int)= 0.00096561 Iteration 6 RMS(Cart)= 0.00000845 RMS(Int)= 0.00096923 Iteration 7 RMS(Cart)= 0.00000302 RMS(Int)= 0.00097054 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00097100 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041648 -0.057634 0.072030 2 8 0 0.091106 0.151148 1.497894 3 6 0 1.307635 0.073305 2.089473 4 8 0 2.268452 0.719793 1.790112 5 1 0 -0.945018 0.266301 -0.248629 6 1 0 0.809171 0.529142 -0.432667 7 1 0 0.170928 -1.119867 -0.142065 8 1 0 1.257373 -0.562187 2.986352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441917 0.000000 3 C 2.385361 1.354979 0.000000 4 O 2.918022 2.269270 1.196132 0.000000 5 H 1.086861 2.034000 3.252448 3.832559 0.000000 6 H 1.090008 2.094173 2.611024 2.665820 1.783293 7 H 1.091278 2.076371 2.774081 3.393710 1.782737 8 H 3.197785 2.021023 1.100349 2.024041 4.000252 6 7 8 6 H 0.000000 7 H 1.791936 0.000000 8 H 3.616846 3.358327 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8786006 5.9547779 5.0579045 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7647138197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003444 0.002419 0.000340 Rot= 0.999999 -0.000353 0.000497 -0.001050 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129775741 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001049329 0.007984227 -0.001147789 2 8 -0.000204644 -0.015975731 -0.002184959 3 6 -0.003917253 0.016225770 0.010860089 4 8 0.002958476 -0.007945312 -0.007311579 5 1 0.000009189 -0.000001442 -0.000022844 6 1 0.000011108 0.000040616 -0.000008144 7 1 -0.000014887 -0.000017755 -0.000043589 8 1 0.000108682 -0.000310374 -0.000141185 ------------------------------------------------------------------- Cartesian Forces: Max 0.016225770 RMS 0.005945030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012986434 RMS 0.003380461 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 57 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03766 0.09909 0.10282 0.15282 Eigenvalues --- 0.15918 0.16593 0.19256 0.23714 0.27416 Eigenvalues --- 0.33508 0.34757 0.34773 0.34874 0.36209 Eigenvalues --- 0.39408 0.918811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97618914D-06 EMin= 1.94458196D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00233893 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000705 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72483 0.00001 0.00000 -0.00023 -0.00023 2.72459 R2 2.05387 -0.00000 0.00000 0.00001 0.00001 2.05388 R3 2.05982 0.00003 0.00000 0.00014 0.00014 2.05995 R4 2.06222 0.00002 0.00000 0.00011 0.00011 2.06232 R5 2.56054 0.00027 0.00000 0.00080 0.00080 2.56134 R6 2.26036 -0.00009 0.00000 -0.00026 -0.00026 2.26010 R7 2.07936 0.00006 0.00000 0.00011 0.00011 2.07947 A1 1.85431 0.00002 0.00000 0.00002 0.00002 1.85433 A2 1.93453 -0.00003 0.00000 -0.00008 -0.00008 1.93445 A3 1.90803 0.00007 0.00000 0.00060 0.00060 1.90863 A4 1.92003 -0.00003 0.00000 -0.00033 -0.00033 1.91971 A5 1.91748 -0.00003 0.00000 -0.00019 -0.00019 1.91729 A6 1.92809 0.00000 0.00000 -0.00002 -0.00002 1.92807 A7 2.04229 0.00010 0.00000 0.00004 0.00004 2.04232 A8 2.19060 0.00008 0.00000 -0.00045 -0.00046 2.19014 A9 1.92627 -0.00018 0.00000 0.00095 0.00094 1.92721 A10 2.15656 0.00090 0.00000 0.00058 0.00057 2.15712 D1 -2.91744 0.00001 0.00000 -0.00309 -0.00309 -2.92053 D2 -0.83194 -0.00002 0.00000 -0.00351 -0.00351 -0.83546 D3 1.29750 0.00000 0.00000 -0.00319 -0.00319 1.29431 D4 0.97738 -0.01299 0.00000 0.00000 0.00000 0.97738 D5 -2.31011 -0.00693 0.00000 0.00807 0.00807 -2.30204 D6 2.97729 0.00673 0.00000 0.00910 0.00910 2.98639 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.005802 0.001800 NO RMS Displacement 0.002339 0.001200 NO Predicted change in Energy=-2.973191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041718 -0.057491 0.072399 2 8 0 0.090635 0.154218 1.497725 3 6 0 1.306945 0.075008 2.090545 4 8 0 2.268965 0.718965 1.790143 5 1 0 -0.945162 0.264901 -0.249178 6 1 0 0.808636 0.529350 -0.433300 7 1 0 0.172060 -1.119959 -0.140162 8 1 0 1.257499 -0.564993 2.984328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441793 0.000000 3 C 2.385639 1.355404 0.000000 4 O 2.917903 2.269266 1.195995 0.000000 5 H 1.086867 2.033911 3.253053 3.833486 0.000000 6 H 1.090081 2.094065 2.612381 2.666873 1.783154 7 H 1.091334 2.076735 2.773439 3.391862 1.782668 8 H 3.196094 2.022084 1.100406 2.024275 3.999500 6 7 8 6 H 0.000000 7 H 1.792031 0.000000 8 H 3.616524 3.353893 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8752853 5.9539796 5.0583613 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7602510348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000085 0.001002 0.000267 Rot= 1.000000 0.000516 0.000143 0.000616 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129778722 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001124378 0.008020147 -0.001230872 2 8 -0.000171373 -0.015811019 -0.001768519 3 6 -0.003846245 0.015451144 0.010044892 4 8 0.002919933 -0.007648567 -0.007041078 5 1 -0.000000693 -0.000001755 0.000002781 6 1 0.000000711 -0.000002634 -0.000000025 7 1 -0.000000171 -0.000000892 -0.000001493 8 1 -0.000026541 -0.000006425 -0.000005687 ------------------------------------------------------------------- Cartesian Forces: Max 0.015811019 RMS 0.005741961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012763204 RMS 0.003320585 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 57 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-06 DEPred=-2.97D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.35D-02 DXNew= 8.4853D-01 4.0555D-02 Trust test= 1.00D+00 RLast= 1.35D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03750 0.09907 0.10285 0.15294 Eigenvalues --- 0.15917 0.16595 0.19257 0.23712 0.27433 Eigenvalues --- 0.33510 0.34758 0.34773 0.34873 0.36204 Eigenvalues --- 0.39430 0.918801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.13528683D-08 EMin= 1.94359094D-03 Quartic linear search produced a step of 0.00064. Iteration 1 RMS(Cart)= 0.00012493 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72459 0.00000 -0.00000 0.00000 0.00000 2.72460 R2 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R3 2.05995 -0.00000 0.00000 -0.00000 -0.00000 2.05995 R4 2.06232 0.00000 0.00000 0.00000 0.00000 2.06233 R5 2.56134 0.00000 0.00000 0.00000 0.00001 2.56135 R6 2.26010 -0.00000 -0.00000 0.00000 0.00000 2.26010 R7 2.07947 0.00000 0.00000 0.00001 0.00001 2.07948 A1 1.85433 -0.00000 0.00000 -0.00002 -0.00002 1.85431 A2 1.93445 0.00000 -0.00000 0.00001 0.00001 1.93446 A3 1.90863 0.00000 0.00000 0.00001 0.00001 1.90864 A4 1.91971 0.00000 -0.00000 0.00002 0.00002 1.91973 A5 1.91729 -0.00000 -0.00000 -0.00001 -0.00001 1.91728 A6 1.92807 -0.00000 -0.00000 -0.00002 -0.00002 1.92805 A7 2.04232 -0.00001 0.00000 -0.00001 -0.00001 2.04231 A8 2.19014 0.00014 -0.00000 -0.00003 -0.00003 2.19011 A9 1.92721 -0.00025 0.00000 -0.00017 -0.00017 1.92704 A10 2.15712 0.00083 0.00000 0.00020 0.00020 2.15732 D1 -2.92053 -0.00000 -0.00000 -0.00020 -0.00020 -2.92073 D2 -0.83546 0.00000 -0.00000 -0.00018 -0.00018 -0.83564 D3 1.29431 0.00000 -0.00000 -0.00019 -0.00019 1.29412 D4 0.97738 -0.01276 0.00000 0.00000 0.00000 0.97738 D5 -2.30204 -0.00710 0.00001 0.00001 0.00002 -2.30202 D6 2.98639 0.00628 0.00001 -0.00002 -0.00001 2.98638 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000338 0.001800 YES RMS Displacement 0.000125 0.001200 YES Predicted change in Energy=-2.622122D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4418 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3554 -DE/DX = 0.0 ! ! R6 R(3,4) 1.196 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2451 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8359 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3567 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.991 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8524 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0164 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.4857 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.421 -DE/DX = -0.0003 ! ! A10 A(4,3,8) 123.5942 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -167.3338 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -47.8681 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 74.1585 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 56.0 -DE/DX = -0.0128 ! ! D5 D(1,2,3,8) -131.8971 -DE/DX = -0.0071 ! ! D6 D(2,3,4,8) 171.1078 -DE/DX = 0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404145 RMS(Int)= 0.00217641 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217637 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217637 Iteration 1 RMS(Cart)= 0.00144529 RMS(Int)= 0.00077806 Iteration 2 RMS(Cart)= 0.00051677 RMS(Int)= 0.00086278 Iteration 3 RMS(Cart)= 0.00018474 RMS(Int)= 0.00092821 Iteration 4 RMS(Cart)= 0.00006603 RMS(Int)= 0.00095503 Iteration 5 RMS(Cart)= 0.00002360 RMS(Int)= 0.00096501 Iteration 6 RMS(Cart)= 0.00000844 RMS(Int)= 0.00096862 Iteration 7 RMS(Cart)= 0.00000302 RMS(Int)= 0.00096992 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00097038 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041263 -0.058150 0.072244 2 8 0 0.091860 0.157253 1.496959 3 6 0 1.308224 0.074972 2.089258 4 8 0 2.267784 0.726516 1.797453 5 1 0 -0.944641 0.266972 -0.249572 6 1 0 0.810007 0.524485 -0.435541 7 1 0 0.167576 -1.121665 -0.137515 8 1 0 1.259225 -0.570384 2.979214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441795 0.000000 3 C 2.385636 1.355407 0.000000 4 O 2.923943 2.269141 1.195999 0.000000 5 H 1.086866 2.033899 3.253059 3.836817 0.000000 6 H 1.090081 2.094075 2.612449 2.674358 1.783168 7 H 1.091337 2.076744 2.773362 3.401580 1.782665 8 H 3.193163 2.022196 1.100412 2.023783 3.997906 6 7 8 6 H 0.000000 7 H 1.792023 0.000000 8 H 3.614012 3.348075 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9695440 5.9342342 5.0538559 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7356978942 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003493 0.002428 0.000340 Rot= 0.999999 -0.000356 0.000503 -0.001046 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129430574 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001086497 0.007893363 -0.001172164 2 8 -0.000263482 -0.015750394 -0.002149336 3 6 -0.003888693 0.015937185 0.010868255 4 8 0.002948663 -0.007788425 -0.007324646 5 1 0.000008858 -0.000001654 -0.000021959 6 1 0.000011212 0.000040301 -0.000008088 7 1 -0.000013968 -0.000017955 -0.000045265 8 1 0.000110914 -0.000312422 -0.000146799 ------------------------------------------------------------------- Cartesian Forces: Max 0.015937185 RMS 0.005873668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012866984 RMS 0.003349109 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 58 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03751 0.09907 0.10285 0.15284 Eigenvalues --- 0.15917 0.16595 0.19257 0.23712 0.27434 Eigenvalues --- 0.33510 0.34758 0.34773 0.34873 0.36204 Eigenvalues --- 0.39430 0.918801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.16634404D-06 EMin= 1.94359574D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00247597 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000370 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000370 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72460 0.00001 0.00000 -0.00024 -0.00024 2.72436 R2 2.05388 -0.00000 0.00000 0.00001 0.00001 2.05389 R3 2.05996 0.00003 0.00000 0.00014 0.00014 2.06009 R4 2.06233 0.00002 0.00000 0.00011 0.00011 2.06244 R5 2.56135 0.00026 0.00000 0.00080 0.00080 2.56215 R6 2.26011 -0.00009 0.00000 -0.00026 -0.00026 2.25985 R7 2.07948 0.00006 0.00000 0.00011 0.00011 2.07959 A1 1.85431 0.00002 0.00000 -0.00001 -0.00001 1.85430 A2 1.93446 -0.00003 0.00000 -0.00008 -0.00008 1.93439 A3 1.90864 0.00007 0.00000 0.00064 0.00064 1.90928 A4 1.91973 -0.00003 0.00000 -0.00031 -0.00031 1.91942 A5 1.91728 -0.00003 0.00000 -0.00019 -0.00019 1.91709 A6 1.92805 -0.00000 0.00000 -0.00004 -0.00004 1.92801 A7 2.04231 0.00010 0.00000 0.00000 0.00000 2.04231 A8 2.18991 0.00008 0.00000 -0.00046 -0.00047 2.18944 A9 1.92736 -0.00017 0.00000 0.00097 0.00096 1.92832 A10 2.15620 0.00089 0.00000 0.00058 0.00057 2.15677 D1 -2.92073 0.00001 0.00000 -0.00361 -0.00361 -2.92434 D2 -0.83564 -0.00003 0.00000 -0.00403 -0.00403 -0.83967 D3 1.29412 0.00000 0.00000 -0.00371 -0.00371 1.29041 D4 0.99484 -0.01287 0.00000 0.00000 0.00000 0.99484 D5 -2.29231 -0.00685 0.00000 0.00822 0.00822 -2.28409 D6 2.97779 0.00667 0.00000 0.00926 0.00926 2.98705 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.006215 0.001800 NO RMS Displacement 0.002476 0.001200 NO Predicted change in Energy=-3.068010D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041347 -0.057959 0.072631 2 8 0 0.091398 0.160542 1.496766 3 6 0 1.307498 0.076655 2.090350 4 8 0 2.268433 0.725406 1.797421 5 1 0 -0.944875 0.265333 -0.250070 6 1 0 0.809322 0.524873 -0.436248 7 1 0 0.168989 -1.121690 -0.135516 8 1 0 1.259185 -0.573161 2.977166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441669 0.000000 3 C 2.385886 1.355831 0.000000 4 O 2.923778 2.269129 1.195860 0.000000 5 H 1.086871 2.033785 3.253668 3.837869 0.000000 6 H 1.090154 2.093966 2.613958 2.675537 1.783040 7 H 1.091395 2.077134 2.772493 3.399365 1.782597 8 H 3.191377 2.023272 1.100471 2.024019 3.997000 6 7 8 6 H 0.000000 7 H 1.792104 0.000000 8 H 3.613786 3.343382 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9656479 5.9335737 5.0544275 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7316703615 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000088 0.001096 0.000262 Rot= 1.000000 0.000551 0.000147 0.000701 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129433650 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001162677 0.007925885 -0.001257981 2 8 -0.000236203 -0.015583964 -0.001725031 3 6 -0.003807317 0.015158678 0.010031819 4 8 0.002907906 -0.007489464 -0.007044314 5 1 -0.000000641 -0.000001517 0.000002465 6 1 0.000000679 -0.000002306 0.000000183 7 1 -0.000000292 -0.000000819 -0.000001329 8 1 -0.000026809 -0.000006493 -0.000005812 ------------------------------------------------------------------- Cartesian Forces: Max 0.015583964 RMS 0.005666919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012636662 RMS 0.003287337 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 58 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-06 DEPred=-3.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2342D-02 Trust test= 1.00D+00 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03734 0.09904 0.10288 0.15296 Eigenvalues --- 0.15916 0.16596 0.19258 0.23710 0.27450 Eigenvalues --- 0.33512 0.34758 0.34772 0.34872 0.36199 Eigenvalues --- 0.39451 0.918791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14654852D-08 EMin= 1.94313001D-03 Quartic linear search produced a step of 0.00059. Iteration 1 RMS(Cart)= 0.00011260 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72436 0.00000 -0.00000 0.00000 0.00000 2.72436 R2 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R3 2.06009 -0.00000 0.00000 -0.00000 -0.00000 2.06009 R4 2.06244 0.00000 0.00000 0.00000 0.00000 2.06244 R5 2.56215 0.00000 0.00000 0.00000 0.00000 2.56215 R6 2.25985 -0.00000 -0.00000 0.00000 0.00000 2.25985 R7 2.07959 0.00000 0.00000 0.00001 0.00001 2.07960 A1 1.85430 -0.00000 -0.00000 -0.00001 -0.00001 1.85428 A2 1.93439 0.00000 -0.00000 0.00001 0.00001 1.93440 A3 1.90928 0.00000 0.00000 0.00001 0.00001 1.90929 A4 1.91942 0.00000 -0.00000 0.00002 0.00002 1.91944 A5 1.91709 -0.00000 -0.00000 -0.00001 -0.00001 1.91708 A6 1.92801 -0.00000 -0.00000 -0.00002 -0.00002 1.92800 A7 2.04231 -0.00001 0.00000 -0.00001 -0.00001 2.04231 A8 2.18944 0.00014 -0.00000 -0.00003 -0.00003 2.18941 A9 1.92832 -0.00025 0.00000 -0.00017 -0.00017 1.92815 A10 2.15677 0.00082 0.00000 0.00020 0.00020 2.15697 D1 -2.92434 -0.00000 -0.00000 -0.00017 -0.00017 -2.92451 D2 -0.83967 0.00000 -0.00000 -0.00015 -0.00015 -0.83982 D3 1.29041 0.00000 -0.00000 -0.00016 -0.00016 1.29025 D4 0.99484 -0.01264 0.00000 0.00000 0.00000 0.99484 D5 -2.28409 -0.00703 0.00000 0.00001 0.00002 -2.28407 D6 2.98705 0.00622 0.00001 -0.00002 -0.00001 2.98704 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000113 0.001200 YES Predicted change in Energy=-2.279449D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4417 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3558 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1959 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2434 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8321 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3936 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9747 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.841 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4669 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.016 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.4458 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.4848 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5739 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -167.5523 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -48.1094 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 73.9352 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 57.0 -DE/DX = -0.0126 ! ! D5 D(1,2,3,8) -130.8686 -DE/DX = -0.007 ! ! D6 D(2,3,4,8) 171.1456 -DE/DX = 0.0062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404399 RMS(Int)= 0.00217603 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217598 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217598 Iteration 1 RMS(Cart)= 0.00144567 RMS(Int)= 0.00077764 Iteration 2 RMS(Cart)= 0.00051673 RMS(Int)= 0.00086231 Iteration 3 RMS(Cart)= 0.00018465 RMS(Int)= 0.00092767 Iteration 4 RMS(Cart)= 0.00006598 RMS(Int)= 0.00095445 Iteration 5 RMS(Cart)= 0.00002358 RMS(Int)= 0.00096441 Iteration 6 RMS(Cart)= 0.00000842 RMS(Int)= 0.00096802 Iteration 7 RMS(Cart)= 0.00000301 RMS(Int)= 0.00096931 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00096977 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040885 -0.058623 0.072477 2 8 0 0.092650 0.163559 1.495983 3 6 0 1.308794 0.076635 2.089046 4 8 0 2.267239 0.732908 1.804823 5 1 0 -0.944360 0.267396 -0.250461 6 1 0 0.810667 0.519994 -0.438477 7 1 0 0.164494 -1.123378 -0.132867 8 1 0 1.260929 -0.578491 2.971977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441670 0.000000 3 C 2.385883 1.355834 0.000000 4 O 2.929880 2.269003 1.195865 0.000000 5 H 1.086870 2.033775 3.253673 3.841258 0.000000 6 H 1.090155 2.093974 2.614014 2.683156 1.783053 7 H 1.091398 2.077142 2.772427 3.409102 1.782594 8 H 3.188396 2.023381 1.100477 2.023531 3.995364 6 7 8 6 H 0.000000 7 H 1.792097 0.000000 8 H 3.611177 3.337533 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.0621234 5.9137235 5.0498586 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7069789114 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003542 0.002437 0.000339 Rot= 0.999999 -0.000360 0.000509 -0.001041 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129089133 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001123085 0.007791772 -0.001195141 2 8 -0.000323834 -0.015505231 -0.002109179 3 6 -0.003852514 0.015632368 0.010857645 4 8 0.002933462 -0.007624350 -0.007324911 5 1 0.000008520 -0.000001896 -0.000021047 6 1 0.000011268 0.000039932 -0.000008005 7 1 -0.000013070 -0.000018213 -0.000046861 8 1 0.000113083 -0.000314381 -0.000152499 ------------------------------------------------------------------- Cartesian Forces: Max 0.015632368 RMS 0.005795107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012731220 RMS 0.003313527 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 59 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03735 0.09904 0.10288 0.15285 Eigenvalues --- 0.15915 0.16597 0.19258 0.23710 0.27451 Eigenvalues --- 0.33512 0.34758 0.34772 0.34872 0.36199 Eigenvalues --- 0.39451 0.918791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.36022540D-06 EMin= 1.94313438D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00261562 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72436 0.00001 0.00000 -0.00024 -0.00024 2.72412 R2 2.05389 -0.00000 0.00000 0.00001 0.00001 2.05389 R3 2.06009 0.00003 0.00000 0.00014 0.00014 2.06023 R4 2.06244 0.00003 0.00000 0.00011 0.00011 2.06256 R5 2.56216 0.00026 0.00000 0.00080 0.00080 2.56295 R6 2.25986 -0.00009 0.00000 -0.00027 -0.00027 2.25959 R7 2.07960 0.00006 0.00000 0.00011 0.00011 2.07971 A1 1.85428 0.00002 0.00000 -0.00004 -0.00004 1.85424 A2 1.93440 -0.00004 0.00000 -0.00008 -0.00008 1.93432 A3 1.90929 0.00008 0.00000 0.00067 0.00067 1.90996 A4 1.91944 -0.00003 0.00000 -0.00029 -0.00029 1.91915 A5 1.91708 -0.00003 0.00000 -0.00019 -0.00019 1.91689 A6 1.92800 -0.00000 0.00000 -0.00007 -0.00007 1.92793 A7 2.04231 0.00010 0.00000 -0.00003 -0.00003 2.04227 A8 2.18921 0.00007 0.00000 -0.00047 -0.00048 2.18874 A9 1.92847 -0.00017 0.00000 0.00099 0.00098 1.92945 A10 2.15585 0.00088 0.00000 0.00059 0.00058 2.15643 D1 -2.92451 0.00001 0.00000 -0.00408 -0.00408 -2.92859 D2 -0.83982 -0.00003 0.00000 -0.00450 -0.00450 -0.84431 D3 1.29025 -0.00000 0.00000 -0.00418 -0.00418 1.28607 D4 1.01229 -0.01273 0.00000 0.00000 0.00000 1.01229 D5 -2.27436 -0.00677 0.00000 0.00836 0.00837 -2.26600 D6 2.97845 0.00661 0.00000 0.00942 0.00942 2.98787 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.006590 0.001800 NO RMS Displacement 0.002615 0.001200 NO Predicted change in Energy=-3.164720D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040983 -0.058390 0.072883 2 8 0 0.092198 0.167046 1.495766 3 6 0 1.308034 0.078302 2.090158 4 8 0 2.268010 0.731551 1.804735 5 1 0 -0.944674 0.265543 -0.250911 6 1 0 0.809852 0.520540 -0.439248 7 1 0 0.166159 -1.123346 -0.130779 8 1 0 1.260735 -0.581246 2.969897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441541 0.000000 3 C 2.386106 1.356257 0.000000 4 O 2.929670 2.268983 1.195724 0.000000 5 H 1.086874 2.033638 3.254283 3.842418 0.000000 6 H 1.090228 2.093864 2.615656 2.684439 1.782934 7 H 1.091457 2.077554 2.771353 3.406558 1.782525 8 H 3.186513 2.024470 1.100536 2.023769 3.994306 6 7 8 6 H 0.000000 7 H 1.792165 0.000000 8 H 3.611024 3.332590 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.0576453 5.9131991 5.0505457 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7033992977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000091 0.001180 0.000258 Rot= 1.000000 0.000582 0.000151 0.000777 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129092306 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001199956 0.007820676 -0.001283385 2 8 -0.000302114 -0.015336813 -0.001677546 3 6 -0.003761182 0.014849817 0.010000281 4 8 0.002890712 -0.007323057 -0.007034780 5 1 -0.000000598 -0.000001310 0.000002182 6 1 0.000000646 -0.000002006 0.000000369 7 1 -0.000000393 -0.000000749 -0.000001186 8 1 -0.000027027 -0.000006559 -0.000005936 ------------------------------------------------------------------- Cartesian Forces: Max 0.015336813 RMS 0.005584632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012493679 RMS 0.003249823 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 59 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-06 DEPred=-3.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4092D-02 Trust test= 1.00D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03718 0.09902 0.10291 0.15297 Eigenvalues --- 0.15915 0.16598 0.19258 0.23708 0.27467 Eigenvalues --- 0.33514 0.34758 0.34772 0.34872 0.36195 Eigenvalues --- 0.39473 0.918781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15797086D-08 EMin= 1.94322476D-03 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00010290 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72412 0.00000 -0.00000 0.00000 0.00000 2.72412 R2 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R3 2.06023 -0.00000 0.00000 -0.00000 -0.00000 2.06023 R4 2.06256 0.00000 0.00000 0.00000 0.00000 2.06256 R5 2.56295 0.00000 0.00000 0.00000 0.00000 2.56296 R6 2.25959 -0.00000 -0.00000 0.00000 0.00000 2.25959 R7 2.07971 0.00000 0.00000 0.00001 0.00001 2.07972 A1 1.85424 -0.00000 -0.00000 -0.00001 -0.00001 1.85423 A2 1.93432 0.00000 -0.00000 0.00001 0.00001 1.93433 A3 1.90996 0.00000 0.00000 0.00000 0.00000 1.90996 A4 1.91915 0.00000 -0.00000 0.00002 0.00002 1.91917 A5 1.91689 -0.00000 -0.00000 -0.00001 -0.00001 1.91688 A6 1.92793 -0.00000 -0.00000 -0.00001 -0.00001 1.92792 A7 2.04227 -0.00001 -0.00000 -0.00001 -0.00001 2.04227 A8 2.18874 0.00013 -0.00000 -0.00003 -0.00003 2.18871 A9 1.92945 -0.00025 0.00000 -0.00018 -0.00018 1.92928 A10 2.15643 0.00080 0.00000 0.00020 0.00020 2.15663 D1 -2.92859 -0.00000 -0.00000 -0.00014 -0.00015 -2.92874 D2 -0.84431 0.00000 -0.00000 -0.00012 -0.00013 -0.84444 D3 1.28607 0.00000 -0.00000 -0.00013 -0.00013 1.28594 D4 1.01229 -0.01249 0.00000 0.00000 0.00000 1.01229 D5 -2.26600 -0.00695 0.00000 0.00001 0.00002 -2.26598 D6 2.98787 0.00615 0.00001 -0.00002 -0.00001 2.98786 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000310 0.001800 YES RMS Displacement 0.000103 0.001200 YES Predicted change in Energy=-2.072800D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4415 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3563 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1957 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2403 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8283 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4324 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9593 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8294 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4622 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0137 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.4053 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.5496 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5542 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -167.7959 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -48.3755 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 73.6866 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 58.0 -DE/DX = -0.0125 ! ! D5 D(1,2,3,8) -129.8321 -DE/DX = -0.0069 ! ! D6 D(2,3,4,8) 171.1925 -DE/DX = 0.0062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404654 RMS(Int)= 0.00217565 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217560 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217560 Iteration 1 RMS(Cart)= 0.00144607 RMS(Int)= 0.00077724 Iteration 2 RMS(Cart)= 0.00051669 RMS(Int)= 0.00086184 Iteration 3 RMS(Cart)= 0.00018458 RMS(Int)= 0.00092713 Iteration 4 RMS(Cart)= 0.00006593 RMS(Int)= 0.00095388 Iteration 5 RMS(Cart)= 0.00002355 RMS(Int)= 0.00096382 Iteration 6 RMS(Cart)= 0.00000841 RMS(Int)= 0.00096742 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00096871 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096917 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040514 -0.059058 0.072730 2 8 0 0.093477 0.170045 1.494965 3 6 0 1.309347 0.078297 2.088837 4 8 0 2.266804 0.739000 1.812225 5 1 0 -0.944166 0.267597 -0.251297 6 1 0 0.811170 0.515650 -0.441467 7 1 0 0.161656 -1.125016 -0.128127 8 1 0 1.262494 -0.586516 2.964635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441543 0.000000 3 C 2.386103 1.356260 0.000000 4 O 2.935831 2.268858 1.195729 0.000000 5 H 1.086873 2.033630 3.254287 3.845865 0.000000 6 H 1.090228 2.093871 2.615702 2.692190 1.782947 7 H 1.091460 2.077561 2.771297 3.416309 1.782522 8 H 3.183482 2.024577 1.100542 2.023284 3.992628 6 7 8 6 H 0.000000 7 H 1.792159 0.000000 8 H 3.608322 3.326710 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1563579 5.8932524 5.0459143 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6785807168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003591 0.002445 0.000338 Rot= 0.999999 -0.000363 0.000515 -0.001036 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128751864 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001158629 0.007679422 -0.001216433 2 8 -0.000384893 -0.015240329 -0.002064841 3 6 -0.003809237 0.015311510 0.010828130 4 8 0.002913048 -0.007453198 -0.007312188 5 1 0.000008179 -0.000002162 -0.000020119 6 1 0.000011276 0.000039516 -0.000007894 7 1 -0.000012190 -0.000018525 -0.000048373 8 1 0.000115189 -0.000316236 -0.000158281 ------------------------------------------------------------------- Cartesian Forces: Max 0.015311510 RMS 0.005709362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012578987 RMS 0.003273676 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 60 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03718 0.09902 0.10291 0.15287 Eigenvalues --- 0.15914 0.16598 0.19258 0.23709 0.27468 Eigenvalues --- 0.33514 0.34758 0.34772 0.34872 0.36195 Eigenvalues --- 0.39473 0.918781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.55702923D-06 EMin= 1.94322893D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275277 RMS(Int)= 0.00000903 Iteration 2 RMS(Cart)= 0.00000869 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72412 0.00001 0.00000 -0.00025 -0.00025 2.72387 R2 2.05389 -0.00000 0.00000 0.00001 0.00001 2.05390 R3 2.06023 0.00003 0.00000 0.00014 0.00014 2.06037 R4 2.06256 0.00003 0.00000 0.00012 0.00012 2.06268 R5 2.56296 0.00026 0.00000 0.00080 0.00080 2.56376 R6 2.25960 -0.00009 0.00000 -0.00027 -0.00027 2.25933 R7 2.07972 0.00006 0.00000 0.00011 0.00011 2.07984 A1 1.85423 0.00002 0.00000 -0.00006 -0.00006 1.85417 A2 1.93433 -0.00004 0.00000 -0.00008 -0.00008 1.93425 A3 1.90996 0.00008 0.00000 0.00070 0.00070 1.91066 A4 1.91917 -0.00003 0.00000 -0.00027 -0.00027 1.91890 A5 1.91688 -0.00003 0.00000 -0.00020 -0.00020 1.91668 A6 1.92792 -0.00000 0.00000 -0.00009 -0.00009 1.92783 A7 2.04227 0.00010 0.00000 -0.00007 -0.00007 2.04220 A8 2.18851 0.00007 0.00000 -0.00048 -0.00049 2.18802 A9 1.92960 -0.00017 0.00000 0.00101 0.00100 1.93060 A10 2.15552 0.00087 0.00000 0.00059 0.00058 2.15610 D1 -2.92874 0.00001 0.00000 -0.00450 -0.00450 -2.93324 D2 -0.84444 -0.00003 0.00000 -0.00491 -0.00491 -0.84935 D3 1.28594 -0.00000 0.00000 -0.00460 -0.00460 1.28134 D4 1.02974 -0.01258 0.00000 0.00000 0.00000 1.02974 D5 -2.25628 -0.00668 0.00000 0.00851 0.00851 -2.24777 D6 2.97927 0.00654 0.00000 0.00958 0.00958 2.98885 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.006929 0.001800 NO RMS Displacement 0.002752 0.001200 NO Predicted change in Energy=-3.262923D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040628 -0.058787 0.073155 2 8 0 0.093035 0.173712 1.494726 3 6 0 1.308551 0.079951 2.089968 4 8 0 2.267683 0.737426 1.812085 5 1 0 -0.944549 0.265551 -0.251699 6 1 0 0.810242 0.516333 -0.442294 7 1 0 0.163549 -1.124933 -0.125956 8 1 0 1.262158 -0.589254 2.962515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441411 0.000000 3 C 2.386297 1.356681 0.000000 4 O 2.935576 2.268829 1.195586 0.000000 5 H 1.086876 2.033474 3.254891 3.847117 0.000000 6 H 1.090301 2.093757 2.617459 2.693556 1.782838 7 H 1.091522 2.077994 2.770035 3.413468 1.782453 8 H 3.181499 2.025678 1.100603 2.023524 3.991418 6 7 8 6 H 0.000000 7 H 1.792215 0.000000 8 H 3.608223 3.321528 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1512916 5.8928635 5.0467182 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6754643371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000092 0.001255 0.000254 Rot= 0.999999 0.000611 0.000154 0.000844 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128755134 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001235776 0.007704524 -0.001306807 2 8 -0.000368365 -0.015069695 -0.001626416 3 6 -0.003708286 0.014524833 0.009950160 4 8 0.002868496 -0.007149499 -0.007012285 5 1 -0.000000562 -0.000001131 0.000001931 6 1 0.000000612 -0.000001731 0.000000534 7 1 -0.000000473 -0.000000682 -0.000001059 8 1 -0.000027198 -0.000006618 -0.000006057 ------------------------------------------------------------------- Cartesian Forces: Max 0.015069695 RMS 0.005495133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012334129 RMS 0.003208011 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 60 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.27D-06 DEPred=-3.26D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 8.4853D-01 4.5780D-02 Trust test= 1.00D+00 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03701 0.09899 0.10293 0.15299 Eigenvalues --- 0.15914 0.16598 0.19257 0.23706 0.27483 Eigenvalues --- 0.33516 0.34758 0.34772 0.34871 0.36191 Eigenvalues --- 0.39495 0.918781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16836555D-08 EMin= 1.94386376D-03 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00009535 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72387 0.00000 -0.00000 0.00000 0.00000 2.72387 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06037 -0.00000 0.00000 -0.00000 -0.00000 2.06037 R4 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R5 2.56376 -0.00000 0.00000 0.00000 0.00000 2.56376 R6 2.25933 -0.00000 -0.00000 0.00000 0.00000 2.25933 R7 2.07984 0.00000 0.00000 0.00001 0.00001 2.07985 A1 1.85417 -0.00000 -0.00000 -0.00001 -0.00001 1.85416 A2 1.93425 0.00000 -0.00000 0.00001 0.00001 1.93425 A3 1.91066 0.00000 0.00000 0.00000 0.00000 1.91066 A4 1.91890 0.00000 -0.00000 0.00002 0.00002 1.91892 A5 1.91668 -0.00000 -0.00000 -0.00001 -0.00001 1.91668 A6 1.92783 -0.00000 -0.00000 -0.00001 -0.00001 1.92782 A7 2.04220 -0.00001 -0.00000 -0.00001 -0.00001 2.04219 A8 2.18802 0.00013 -0.00000 -0.00003 -0.00003 2.18799 A9 1.93060 -0.00024 0.00000 -0.00018 -0.00018 1.93042 A10 2.15610 0.00079 0.00000 0.00020 0.00020 2.15630 D1 -2.93324 -0.00000 -0.00000 -0.00012 -0.00012 -2.93336 D2 -0.84935 0.00000 -0.00000 -0.00010 -0.00010 -0.84945 D3 1.28134 0.00000 -0.00000 -0.00011 -0.00011 1.28122 D4 1.02974 -0.01233 0.00000 0.00000 0.00000 1.02974 D5 -2.24777 -0.00685 0.00000 0.00001 0.00002 -2.24775 D6 2.98885 0.00607 0.00000 -0.00002 -0.00001 2.98884 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.944927D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4414 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3567 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1956 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2361 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8243 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4728 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9447 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8178 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4564 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0095 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.3643 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.6152 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5352 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -168.0623 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -48.6641 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 73.4152 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 59.0 -DE/DX = -0.0123 ! ! D5 D(1,2,3,8) -128.7875 -DE/DX = -0.0069 ! ! D6 D(2,3,4,8) 171.2485 -DE/DX = 0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404912 RMS(Int)= 0.00217527 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217523 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217523 Iteration 1 RMS(Cart)= 0.00144648 RMS(Int)= 0.00077683 Iteration 2 RMS(Cart)= 0.00051666 RMS(Int)= 0.00086138 Iteration 3 RMS(Cart)= 0.00018450 RMS(Int)= 0.00092661 Iteration 4 RMS(Cart)= 0.00006588 RMS(Int)= 0.00095331 Iteration 5 RMS(Cart)= 0.00002352 RMS(Int)= 0.00096324 Iteration 6 RMS(Cart)= 0.00000840 RMS(Int)= 0.00096683 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00096812 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096858 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040152 -0.059459 0.073004 2 8 0 0.094342 0.176695 1.493907 3 6 0 1.309881 0.079961 2.088630 4 8 0 2.266468 0.744820 1.819662 5 1 0 -0.944050 0.267595 -0.252080 6 1 0 0.811532 0.511434 -0.444503 7 1 0 0.159041 -1.126584 -0.123301 8 1 0 1.263931 -0.594462 2.957181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441413 0.000000 3 C 2.386294 1.356684 0.000000 4 O 2.941796 2.268703 1.195591 0.000000 5 H 1.086876 2.033468 3.254895 3.850622 0.000000 6 H 1.090302 2.093763 2.617495 2.701435 1.782850 7 H 1.091525 2.078000 2.769986 3.423230 1.782451 8 H 3.178418 2.025783 1.100609 2.023044 3.989697 6 7 8 6 H 0.000000 7 H 1.792210 0.000000 8 H 3.605430 3.315615 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2522624 5.8728283 5.0420256 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6505293400 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003640 0.002453 0.000336 Rot= 0.999999 -0.000365 0.000521 -0.001029 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128419216 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001192681 0.007556327 -0.001235763 2 8 -0.000445896 -0.014955850 -0.002016675 3 6 -0.003759341 0.014974884 0.010779623 4 8 0.002887576 -0.007275119 -0.007286317 5 1 0.000007837 -0.000002447 -0.000019183 6 1 0.000011242 0.000039060 -0.000007751 7 1 -0.000011330 -0.000018886 -0.000049795 8 1 0.000117232 -0.000317969 -0.000164139 ------------------------------------------------------------------- Cartesian Forces: Max 0.014974884 RMS 0.005616470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012410181 RMS 0.003229530 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 61 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03702 0.09899 0.10293 0.15288 Eigenvalues --- 0.15914 0.16598 0.19257 0.23707 0.27484 Eigenvalues --- 0.33516 0.34758 0.34772 0.34871 0.36191 Eigenvalues --- 0.39495 0.918781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.75602773D-06 EMin= 1.94386794D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288454 RMS(Int)= 0.00000945 Iteration 2 RMS(Cart)= 0.00000929 RMS(Int)= 0.00000411 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000411 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72388 0.00001 0.00000 -0.00025 -0.00025 2.72362 R2 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R3 2.06037 0.00003 0.00000 0.00014 0.00014 2.06051 R4 2.06268 0.00003 0.00000 0.00012 0.00012 2.06280 R5 2.56376 0.00026 0.00000 0.00079 0.00079 2.56455 R6 2.25934 -0.00010 0.00000 -0.00027 -0.00027 2.25907 R7 2.07985 0.00006 0.00000 0.00012 0.00012 2.07997 A1 1.85416 0.00002 0.00000 -0.00008 -0.00008 1.85408 A2 1.93425 -0.00004 0.00000 -0.00008 -0.00008 1.93418 A3 1.91066 0.00008 0.00000 0.00073 0.00073 1.91139 A4 1.91892 -0.00002 0.00000 -0.00026 -0.00026 1.91866 A5 1.91668 -0.00003 0.00000 -0.00020 -0.00020 1.91648 A6 1.92782 -0.00000 0.00000 -0.00011 -0.00011 1.92771 A7 2.04219 0.00010 0.00000 -0.00010 -0.00010 2.04209 A8 2.18779 0.00007 0.00000 -0.00049 -0.00050 2.18730 A9 1.93074 -0.00016 0.00000 0.00103 0.00102 1.93176 A10 2.15519 0.00086 0.00000 0.00060 0.00058 2.15578 D1 -2.93336 0.00001 0.00000 -0.00488 -0.00488 -2.93825 D2 -0.84945 -0.00003 0.00000 -0.00528 -0.00528 -0.85474 D3 1.28122 -0.00000 0.00000 -0.00498 -0.00498 1.27624 D4 1.04720 -0.01241 0.00000 0.00000 0.00000 1.04720 D5 -2.23805 -0.00658 0.00000 0.00866 0.00866 -2.22939 D6 2.98024 0.00646 0.00000 0.00974 0.00974 2.98999 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.007238 0.001800 NO RMS Displacement 0.002884 0.001200 NO Predicted change in Energy=-3.362259D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.040282 -0.059155 0.073448 2 8 0 0.093910 0.180525 1.493645 3 6 0 1.309050 0.081606 2.089780 4 8 0 2.267442 0.743056 1.819475 5 1 0 -0.944494 0.265376 -0.252435 6 1 0 0.810507 0.512237 -0.445377 7 1 0 0.161139 -1.126456 -0.121050 8 1 0 1.263462 -0.597190 2.955016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441279 0.000000 3 C 2.386458 1.357103 0.000000 4 O 2.941495 2.268666 1.195447 0.000000 5 H 1.086878 2.033293 3.255489 3.851951 0.000000 6 H 1.090374 2.093646 2.619353 2.702867 1.782750 7 H 1.091589 2.078451 2.768552 3.420120 1.782381 8 H 3.176332 2.026893 1.100670 2.023286 3.988337 6 7 8 6 H 0.000000 7 H 1.792256 0.000000 8 H 3.605366 3.310200 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2465967 5.8725755 5.0429481 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6478937184 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000093 0.001322 0.000250 Rot= 0.999999 0.000636 0.000158 0.000904 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128422585 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001269718 0.007577472 -0.001327980 2 8 -0.000434249 -0.014782818 -0.001571998 3 6 -0.003649041 0.014184072 0.009881378 4 8 0.002841383 -0.006968981 -0.006976669 5 1 -0.000000532 -0.000000979 0.000001707 6 1 0.000000578 -0.000001482 0.000000681 7 1 -0.000000537 -0.000000621 -0.000000946 8 1 -0.000027319 -0.000006662 -0.000006172 ------------------------------------------------------------------- Cartesian Forces: Max 0.014782818 RMS 0.005398477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012157935 RMS 0.003161882 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 61 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-06 DEPred=-3.36D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4853D-01 4.7394D-02 Trust test= 1.00D+00 RLast= 1.58D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03684 0.09896 0.10296 0.15301 Eigenvalues --- 0.15913 0.16599 0.19256 0.23704 0.27499 Eigenvalues --- 0.33518 0.34758 0.34771 0.34870 0.36188 Eigenvalues --- 0.39518 0.918771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17682037D-08 EMin= 1.94501111D-03 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00008949 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72362 0.00000 -0.00000 0.00000 0.00000 2.72362 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R4 2.06280 0.00000 0.00000 0.00000 0.00000 2.06281 R5 2.56455 -0.00000 0.00000 0.00000 0.00000 2.56456 R6 2.25907 -0.00000 -0.00000 0.00000 0.00000 2.25907 R7 2.07997 0.00000 0.00000 0.00001 0.00001 2.07997 A1 1.85408 -0.00000 -0.00000 -0.00001 -0.00001 1.85407 A2 1.93418 0.00000 -0.00000 0.00000 0.00000 1.93418 A3 1.91139 0.00000 0.00000 0.00000 0.00000 1.91140 A4 1.91866 0.00000 -0.00000 0.00002 0.00002 1.91868 A5 1.91648 -0.00000 -0.00000 -0.00001 -0.00001 1.91647 A6 1.92771 -0.00000 -0.00000 -0.00001 -0.00001 1.92770 A7 2.04209 -0.00001 -0.00000 -0.00001 -0.00001 2.04208 A8 2.18730 0.00013 -0.00000 -0.00003 -0.00003 2.18727 A9 1.93176 -0.00024 0.00000 -0.00018 -0.00018 1.93158 A10 2.15578 0.00077 0.00000 0.00020 0.00020 2.15598 D1 -2.93825 -0.00000 -0.00000 -0.00010 -0.00011 -2.93835 D2 -0.85474 0.00000 -0.00000 -0.00009 -0.00009 -0.85483 D3 1.27624 0.00000 -0.00000 -0.00009 -0.00010 1.27614 D4 1.04720 -0.01216 0.00000 0.00000 0.00000 1.04720 D5 -2.22939 -0.00675 0.00000 0.00001 0.00002 -2.22938 D6 2.98999 0.00599 0.00000 -0.00002 -0.00001 2.98997 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000290 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.856764D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4413 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3571 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1954 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2308 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8201 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5147 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9311 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8061 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4495 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0032 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.3228 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.6817 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5169 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -168.3491 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -48.9729 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 73.1232 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 60.0 -DE/DX = -0.0122 ! ! D5 D(1,2,3,8) -127.7348 -DE/DX = -0.0068 ! ! D6 D(2,3,4,8) 171.3136 -DE/DX = 0.006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405171 RMS(Int)= 0.00217490 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217486 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217486 Iteration 1 RMS(Cart)= 0.00144690 RMS(Int)= 0.00077643 Iteration 2 RMS(Cart)= 0.00051663 RMS(Int)= 0.00086093 Iteration 3 RMS(Cart)= 0.00018443 RMS(Int)= 0.00092609 Iteration 4 RMS(Cart)= 0.00006583 RMS(Int)= 0.00095276 Iteration 5 RMS(Cart)= 0.00002350 RMS(Int)= 0.00096266 Iteration 6 RMS(Cart)= 0.00000839 RMS(Int)= 0.00096625 Iteration 7 RMS(Cart)= 0.00000299 RMS(Int)= 0.00096753 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096799 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039799 -0.059830 0.073298 2 8 0 0.095244 0.183493 1.492808 3 6 0 1.310397 0.081630 2.088425 4 8 0 2.266217 0.750393 1.827137 5 1 0 -0.944006 0.267408 -0.252810 6 1 0 0.811768 0.507330 -0.447577 7 1 0 0.156628 -1.128089 -0.118392 8 1 0 1.265249 -0.602335 2.949611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441280 0.000000 3 C 2.386455 1.357105 0.000000 4 O 2.947770 2.268541 1.195453 0.000000 5 H 1.086878 2.033289 3.255492 3.855514 0.000000 6 H 1.090375 2.093650 2.619381 2.710872 1.782761 7 H 1.091592 2.078457 2.768509 3.429890 1.782379 8 H 3.173203 2.026996 1.100676 2.022809 3.986572 6 7 8 6 H 0.000000 7 H 1.792252 0.000000 8 H 3.602483 3.304255 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3498472 5.8524597 5.0381952 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6228525522 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003688 0.002461 0.000333 Rot= 0.999999 -0.000367 0.000527 -0.001022 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128091639 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001224816 0.007422538 -0.001252862 2 8 -0.000506120 -0.014652035 -0.001965036 3 6 -0.003703264 0.014622840 0.010712076 4 8 0.002857186 -0.007090302 -0.007247164 5 1 0.000007496 -0.000002748 -0.000018246 6 1 0.000011166 0.000038568 -0.000007575 7 1 -0.000010488 -0.000019294 -0.000051123 8 1 0.000119208 -0.000319567 -0.000170070 ------------------------------------------------------------------- Cartesian Forces: Max 0.014652035 RMS 0.005516496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012224747 RMS 0.003181077 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 62 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03685 0.09896 0.10296 0.15290 Eigenvalues --- 0.15913 0.16599 0.19256 0.23705 0.27500 Eigenvalues --- 0.33518 0.34758 0.34771 0.34870 0.36188 Eigenvalues --- 0.39518 0.918771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.95656501D-06 EMin= 1.94501547D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300946 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00000988 RMS(Int)= 0.00000425 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000425 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72362 0.00001 0.00000 -0.00026 -0.00026 2.72337 R2 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R3 2.06051 0.00003 0.00000 0.00014 0.00014 2.06064 R4 2.06281 0.00003 0.00000 0.00013 0.00013 2.06293 R5 2.56456 0.00025 0.00000 0.00079 0.00079 2.56534 R6 2.25908 -0.00010 0.00000 -0.00027 -0.00027 2.25880 R7 2.07998 0.00006 0.00000 0.00012 0.00012 2.08010 A1 1.85407 0.00001 0.00000 -0.00010 -0.00010 1.85397 A2 1.93418 -0.00004 0.00000 -0.00008 -0.00008 1.93410 A3 1.91140 0.00008 0.00000 0.00075 0.00075 1.91215 A4 1.91868 -0.00002 0.00000 -0.00024 -0.00024 1.91844 A5 1.91647 -0.00003 0.00000 -0.00020 -0.00020 1.91627 A6 1.92770 -0.00000 0.00000 -0.00013 -0.00013 1.92757 A7 2.04208 0.00010 0.00000 -0.00014 -0.00014 2.04194 A8 2.18707 0.00006 0.00000 -0.00049 -0.00051 2.18657 A9 1.93190 -0.00015 0.00000 0.00104 0.00103 1.93293 A10 2.15488 0.00084 0.00000 0.00060 0.00059 2.15547 D1 -2.93835 0.00001 0.00000 -0.00522 -0.00522 -2.94358 D2 -0.85483 -0.00003 0.00000 -0.00562 -0.00562 -0.86044 D3 1.27614 -0.00000 0.00000 -0.00532 -0.00532 1.27082 D4 1.06465 -0.01222 0.00000 0.00000 0.00000 1.06465 D5 -2.21968 -0.00646 0.00000 0.00881 0.00881 -2.21088 D6 2.98138 0.00638 0.00000 0.00990 0.00990 2.99128 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.007519 0.001800 NO RMS Displacement 0.003009 0.001200 NO Predicted change in Energy=-3.462404D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039944 -0.059496 0.073762 2 8 0 0.094822 0.187472 1.492526 3 6 0 1.309530 0.083268 2.089592 4 8 0 2.267275 0.748462 1.826905 5 1 0 -0.944502 0.265034 -0.253120 6 1 0 0.810661 0.508236 -0.448492 7 1 0 0.158911 -1.127920 -0.116066 8 1 0 1.264656 -0.605056 2.947393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441144 0.000000 3 C 2.386588 1.357521 0.000000 4 O 2.947424 2.268495 1.195308 0.000000 5 H 1.086879 2.033099 3.256072 3.856905 0.000000 6 H 1.090446 2.093529 2.621323 2.712354 1.782671 7 H 1.091658 2.078925 2.766917 3.426535 1.782309 8 H 3.171011 2.028115 1.100739 2.023054 3.985062 6 7 8 6 H 0.000000 7 H 1.792287 0.000000 8 H 3.602438 3.298612 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3435673 5.8523447 5.0392388 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6207169995 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000093 0.001382 0.000247 Rot= 0.999999 0.000660 0.000162 0.000958 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128095108 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001301377 0.007439598 -0.001346646 2 8 -0.000499095 -0.014476459 -0.001514652 3 6 -0.003583828 0.013827955 0.009793902 4 8 0.002809487 -0.006781729 -0.006927800 5 1 -0.000000506 -0.000000851 0.000001507 6 1 0.000000544 -0.000001258 0.000000813 7 1 -0.000000586 -0.000000566 -0.000000843 8 1 -0.000027394 -0.000006690 -0.000006281 ------------------------------------------------------------------- Cartesian Forces: Max 0.014476459 RMS 0.005294741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011965063 RMS 0.003111430 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 62 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-06 DEPred=-3.46D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8927D-02 Trust test= 1.00D+00 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03667 0.09892 0.10298 0.15303 Eigenvalues --- 0.15913 0.16599 0.19254 0.23702 0.27515 Eigenvalues --- 0.33520 0.34758 0.34771 0.34870 0.36185 Eigenvalues --- 0.39541 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18263502D-08 EMin= 1.94661738D-03 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00008496 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72337 0.00000 -0.00000 0.00000 0.00000 2.72337 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06064 -0.00000 0.00000 -0.00000 -0.00000 2.06064 R4 2.06293 0.00000 0.00000 0.00000 0.00000 2.06294 R5 2.56534 -0.00000 0.00000 0.00000 0.00000 2.56535 R6 2.25880 -0.00000 -0.00000 0.00000 0.00000 2.25881 R7 2.08010 0.00000 0.00000 0.00001 0.00001 2.08010 A1 1.85397 -0.00000 -0.00000 -0.00000 -0.00000 1.85396 A2 1.93410 -0.00000 -0.00000 0.00000 0.00000 1.93410 A3 1.91215 0.00000 0.00000 0.00000 0.00000 1.91215 A4 1.91844 0.00000 -0.00000 0.00002 0.00002 1.91845 A5 1.91627 -0.00000 -0.00000 -0.00001 -0.00001 1.91627 A6 1.92757 -0.00000 -0.00000 -0.00001 -0.00001 1.92756 A7 2.04194 -0.00001 -0.00000 -0.00001 -0.00001 2.04193 A8 2.18657 0.00013 -0.00000 -0.00003 -0.00003 2.18654 A9 1.93293 -0.00023 0.00000 -0.00018 -0.00018 1.93275 A10 2.15547 0.00076 0.00000 0.00020 0.00020 2.15567 D1 -2.94358 -0.00000 -0.00000 -0.00009 -0.00009 -2.94367 D2 -0.86044 0.00000 -0.00000 -0.00007 -0.00007 -0.86052 D3 1.27082 0.00000 -0.00000 -0.00008 -0.00008 1.27074 D4 1.06465 -0.01197 0.00000 0.00000 0.00000 1.06465 D5 -2.21088 -0.00664 0.00000 0.00001 0.00002 -2.21086 D6 2.99128 0.00589 0.00000 -0.00002 -0.00001 2.99127 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.783131D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4411 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3575 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1953 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2246 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8156 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.558 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9183 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7943 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9948 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.2809 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.7489 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4992 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) -168.6545 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -49.2998 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 72.8126 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 61.0 -DE/DX = -0.012 ! ! D5 D(1,2,3,8) -126.6739 -DE/DX = -0.0066 ! ! D6 D(2,3,4,8) 171.3877 -DE/DX = 0.0059 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405432 RMS(Int)= 0.00217453 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217449 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217449 Iteration 1 RMS(Cart)= 0.00144734 RMS(Int)= 0.00077604 Iteration 2 RMS(Cart)= 0.00051661 RMS(Int)= 0.00086048 Iteration 3 RMS(Cart)= 0.00018436 RMS(Int)= 0.00092557 Iteration 4 RMS(Cart)= 0.00006579 RMS(Int)= 0.00095221 Iteration 5 RMS(Cart)= 0.00002347 RMS(Int)= 0.00096210 Iteration 6 RMS(Cart)= 0.00000838 RMS(Int)= 0.00096567 Iteration 7 RMS(Cart)= 0.00000299 RMS(Int)= 0.00096695 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096741 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039455 -0.060174 0.073614 2 8 0 0.096183 0.190426 1.491670 3 6 0 1.310894 0.083306 2.088221 4 8 0 2.266043 0.755739 1.834650 5 1 0 -0.944025 0.267054 -0.253487 6 1 0 0.811892 0.503323 -0.450683 7 1 0 0.154399 -1.129535 -0.113404 8 1 0 1.266456 -0.610139 2.941918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441146 0.000000 3 C 2.386584 1.357523 0.000000 4 O 2.953752 2.268370 1.195313 0.000000 5 H 1.086879 2.033096 3.256074 3.860527 0.000000 6 H 1.090447 2.093532 2.621345 2.720480 1.782682 7 H 1.091660 2.078930 2.766878 3.436308 1.782307 8 H 3.167832 2.028216 1.100745 2.022582 3.983253 6 7 8 6 H 0.000000 7 H 1.792284 0.000000 8 H 3.599467 3.292634 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4491197 5.8321557 5.0344266 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5955794616 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003737 0.002469 0.000330 Rot= 0.999999 -0.000369 0.000533 -0.001015 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127769583 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001254626 0.007278145 -0.001267471 2 8 -0.000564881 -0.014329200 -0.001910278 3 6 -0.003641414 0.014255799 0.010625478 4 8 0.002822002 -0.006898971 -0.007194627 5 1 0.000007161 -0.000003060 -0.000017316 6 1 0.000011053 0.000038045 -0.000007363 7 1 -0.000009664 -0.000019743 -0.000052352 8 1 0.000121116 -0.000321015 -0.000176071 ------------------------------------------------------------------- Cartesian Forces: Max 0.014329200 RMS 0.005409524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012022677 RMS 0.003128316 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 63 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03667 0.09893 0.10298 0.15292 Eigenvalues --- 0.15912 0.16599 0.19254 0.23703 0.27516 Eigenvalues --- 0.33520 0.34758 0.34771 0.34870 0.36185 Eigenvalues --- 0.39541 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.15805865D-06 EMin= 1.94662205D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00312695 RMS(Int)= 0.00001031 Iteration 2 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72337 0.00001 0.00000 -0.00026 -0.00026 2.72311 R2 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.06065 0.00003 0.00000 0.00013 0.00013 2.06078 R4 2.06294 0.00003 0.00000 0.00013 0.00013 2.06307 R5 2.56535 0.00025 0.00000 0.00078 0.00078 2.56613 R6 2.25881 -0.00010 0.00000 -0.00028 -0.00028 2.25854 R7 2.08011 0.00006 0.00000 0.00012 0.00012 2.08023 A1 1.85396 0.00001 0.00000 -0.00012 -0.00012 1.85385 A2 1.93410 -0.00004 0.00000 -0.00009 -0.00009 1.93401 A3 1.91215 0.00008 0.00000 0.00078 0.00078 1.91293 A4 1.91845 -0.00002 0.00000 -0.00022 -0.00022 1.91823 A5 1.91627 -0.00003 0.00000 -0.00020 -0.00020 1.91606 A6 1.92756 -0.00001 0.00000 -0.00014 -0.00014 1.92742 A7 2.04193 0.00009 0.00000 -0.00017 -0.00017 2.04176 A8 2.18634 0.00006 0.00000 -0.00050 -0.00051 2.18583 A9 1.93307 -0.00015 0.00000 0.00106 0.00105 1.93412 A10 2.15458 0.00082 0.00000 0.00060 0.00059 2.15517 D1 -2.94367 0.00001 0.00000 -0.00553 -0.00553 -2.94920 D2 -0.86052 -0.00003 0.00000 -0.00592 -0.00592 -0.86644 D3 1.27074 -0.00000 0.00000 -0.00563 -0.00563 1.26511 D4 1.08210 -0.01202 0.00000 0.00000 0.00000 1.08210 D5 -2.20117 -0.00634 0.00000 0.00895 0.00895 -2.19222 D6 2.98267 0.00628 0.00000 0.01006 0.01006 2.99273 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.007775 0.001800 NO RMS Displacement 0.003127 0.001200 NO Predicted change in Energy=-3.563071D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039617 -0.059814 0.074098 2 8 0 0.095771 0.194540 1.491368 3 6 0 1.309991 0.084940 2.089404 4 8 0 2.267173 0.753662 1.834377 5 1 0 -0.944567 0.264540 -0.253753 6 1 0 0.810715 0.504319 -0.451630 7 1 0 0.156849 -1.129331 -0.111005 8 1 0 1.265748 -0.612856 2.939641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441008 0.000000 3 C 2.386685 1.357936 0.000000 4 O 2.953360 2.268316 1.195167 0.000000 5 H 1.086880 2.032892 3.256636 3.861969 0.000000 6 H 1.090518 2.093406 2.623359 2.721998 1.782601 7 H 1.091729 2.079414 2.765139 3.432731 1.782237 8 H 3.165532 2.029342 1.100809 2.022828 3.981593 6 7 8 6 H 0.000000 7 H 1.792310 0.000000 8 H 3.599424 3.286768 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4422068 5.8321806 5.0355942 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5939646833 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000091 0.001436 0.000245 Rot= 0.999999 0.000681 0.000165 0.001006 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127773153 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001330368 0.007291022 -0.001362553 2 8 -0.000562263 -0.014150969 -0.001454737 3 6 -0.003513002 0.013456966 0.009687735 4 8 0.002772907 -0.006588001 -0.006865574 5 1 -0.000000482 -0.000000744 0.000001328 6 1 0.000000513 -0.000001058 0.000000930 7 1 -0.000000621 -0.000000517 -0.000000748 8 1 -0.000027420 -0.000006699 -0.000006381 ------------------------------------------------------------------- Cartesian Forces: Max 0.014150969 RMS 0.005184025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011755529 RMS 0.003056658 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 63 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-06 DEPred=-3.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0377D-02 Trust test= 1.00D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03649 0.09889 0.10300 0.15305 Eigenvalues --- 0.15913 0.16599 0.19253 0.23700 0.27531 Eigenvalues --- 0.33522 0.34758 0.34771 0.34869 0.36183 Eigenvalues --- 0.39564 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18526606D-08 EMin= 1.94862840D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00008142 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72311 0.00000 -0.00000 0.00000 0.00000 2.72311 R2 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R3 2.06078 -0.00000 0.00000 -0.00000 -0.00000 2.06078 R4 2.06307 0.00000 0.00000 0.00000 0.00000 2.06307 R5 2.56613 -0.00000 0.00000 0.00000 0.00000 2.56613 R6 2.25854 -0.00000 -0.00000 0.00000 0.00000 2.25854 R7 2.08023 0.00000 0.00000 0.00001 0.00001 2.08024 A1 1.85385 -0.00000 -0.00000 -0.00000 -0.00000 1.85384 A2 1.93401 -0.00000 -0.00000 0.00000 0.00000 1.93401 A3 1.91293 0.00000 0.00000 0.00000 0.00000 1.91293 A4 1.91823 0.00000 -0.00000 0.00002 0.00002 1.91824 A5 1.91606 -0.00000 -0.00000 -0.00001 -0.00001 1.91606 A6 1.92742 -0.00000 -0.00000 -0.00001 -0.00001 1.92741 A7 2.04176 -0.00001 -0.00000 -0.00001 -0.00001 2.04175 A8 2.18583 0.00013 -0.00000 -0.00002 -0.00002 2.18580 A9 1.93412 -0.00023 0.00000 -0.00018 -0.00018 1.93394 A10 2.15517 0.00074 0.00000 0.00020 0.00020 2.15537 D1 -2.94920 -0.00000 -0.00000 -0.00008 -0.00008 -2.94928 D2 -0.86644 0.00000 -0.00000 -0.00006 -0.00006 -0.86650 D3 1.26511 0.00000 -0.00000 -0.00007 -0.00007 1.26503 D4 1.08210 -0.01176 0.00000 0.00000 0.00000 1.08210 D5 -2.19222 -0.00652 0.00000 0.00001 0.00002 -2.19220 D6 2.99273 0.00579 0.00000 -0.00002 -0.00001 2.99272 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000275 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.709663D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.441 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3579 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1952 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2176 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8108 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6025 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9064 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7823 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4331 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9842 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.2387 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.8167 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4821 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -168.9767 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -49.6431 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 72.4852 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 62.0 -DE/DX = -0.0118 ! ! D5 D(1,2,3,8) -125.605 -DE/DX = -0.0065 ! ! D6 D(2,3,4,8) 171.4708 -DE/DX = 0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405694 RMS(Int)= 0.00217417 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217413 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217413 Iteration 1 RMS(Cart)= 0.00144778 RMS(Int)= 0.00077565 Iteration 2 RMS(Cart)= 0.00051659 RMS(Int)= 0.00086004 Iteration 3 RMS(Cart)= 0.00018429 RMS(Int)= 0.00092507 Iteration 4 RMS(Cart)= 0.00006574 RMS(Int)= 0.00095167 Iteration 5 RMS(Cart)= 0.00002345 RMS(Int)= 0.00096154 Iteration 6 RMS(Cart)= 0.00000837 RMS(Int)= 0.00096511 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00096638 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096684 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039121 -0.060494 0.073952 2 8 0 0.097161 0.197480 1.490493 3 6 0 1.311371 0.084991 2.088017 4 8 0 2.265934 0.760878 1.842204 5 1 0 -0.944102 0.266546 -0.254112 6 1 0 0.811916 0.499401 -0.453813 7 1 0 0.152338 -1.130928 -0.108340 8 1 0 1.267559 -0.617875 2.934098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441009 0.000000 3 C 2.386680 1.357938 0.000000 4 O 2.959740 2.268192 1.195172 0.000000 5 H 1.086880 2.032891 3.256638 3.865648 0.000000 6 H 1.090519 2.093408 2.623374 2.730244 1.782610 7 H 1.091731 2.079418 2.765104 3.442505 1.782235 8 H 3.162304 2.029441 1.100815 2.022361 3.979740 6 7 8 6 H 0.000000 7 H 1.792307 0.000000 8 H 3.596367 3.280758 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5500837 5.8119258 5.0307235 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5687401091 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003785 0.002476 0.000326 Rot= 0.999999 -0.000370 0.000539 -0.001007 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127453497 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001281720 0.007123279 -0.001279345 2 8 -0.000621529 -0.013987729 -0.001852759 3 6 -0.003574164 0.013874249 0.010519862 4 8 0.002782138 -0.006701380 -0.007128630 5 1 0.000006832 -0.000003381 -0.000016400 6 1 0.000010906 0.000037493 -0.000007115 7 1 -0.000008856 -0.000020229 -0.000053477 8 1 0.000122953 -0.000322302 -0.000182136 ------------------------------------------------------------------- Cartesian Forces: Max 0.013987729 RMS 0.005295661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011804007 RMS 0.003071258 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 64 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03650 0.09889 0.10300 0.15295 Eigenvalues --- 0.15912 0.16599 0.19253 0.23700 0.27532 Eigenvalues --- 0.33522 0.34758 0.34771 0.34869 0.36183 Eigenvalues --- 0.39564 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.35997976D-06 EMin= 1.94863351D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00323690 RMS(Int)= 0.00001074 Iteration 2 RMS(Cart)= 0.00001104 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000454 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72311 0.00000 0.00000 -0.00026 -0.00026 2.72285 R2 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.06078 0.00003 0.00000 0.00013 0.00013 2.06091 R4 2.06307 0.00003 0.00000 0.00013 0.00013 2.06321 R5 2.56613 0.00025 0.00000 0.00077 0.00077 2.56690 R6 2.25855 -0.00010 0.00000 -0.00028 -0.00028 2.25827 R7 2.08024 0.00006 0.00000 0.00012 0.00012 2.08036 A1 1.85384 0.00001 0.00000 -0.00013 -0.00013 1.85371 A2 1.93401 -0.00004 0.00000 -0.00009 -0.00009 1.93392 A3 1.91293 0.00009 0.00000 0.00080 0.00080 1.91372 A4 1.91824 -0.00002 0.00000 -0.00021 -0.00021 1.91804 A5 1.91606 -0.00003 0.00000 -0.00021 -0.00021 1.91585 A6 1.92741 -0.00001 0.00000 -0.00016 -0.00016 1.92726 A7 2.04175 0.00009 0.00000 -0.00021 -0.00021 2.04153 A8 2.18560 0.00005 0.00000 -0.00051 -0.00052 2.18508 A9 1.93425 -0.00014 0.00000 0.00107 0.00106 1.93531 A10 2.15429 0.00080 0.00000 0.00061 0.00059 2.15488 D1 -2.94928 0.00001 0.00000 -0.00581 -0.00581 -2.95509 D2 -0.86650 -0.00003 0.00000 -0.00619 -0.00619 -0.87269 D3 1.26503 -0.00001 0.00000 -0.00591 -0.00591 1.25913 D4 1.09956 -0.01180 0.00000 0.00000 0.00000 1.09956 D5 -2.18252 -0.00622 0.00000 0.00910 0.00910 -2.17342 D6 2.98412 0.00618 0.00000 0.01022 0.01022 2.99434 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.008010 0.001800 NO RMS Displacement 0.003237 0.001200 NO Predicted change in Energy=-3.664001D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039299 -0.060111 0.074457 2 8 0 0.096758 0.201719 1.490172 3 6 0 1.310432 0.086623 2.089216 4 8 0 2.267127 0.758673 1.841892 5 1 0 -0.944682 0.263906 -0.254335 6 1 0 0.810680 0.500473 -0.454787 7 1 0 0.154941 -1.130691 -0.105871 8 1 0 1.266743 -0.620592 2.931756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440869 0.000000 3 C 2.386748 1.358346 0.000000 4 O 2.959300 2.268129 1.195026 0.000000 5 H 1.086881 2.032675 3.257177 3.867129 0.000000 6 H 1.090589 2.093276 2.625448 2.731784 1.782538 7 H 1.091802 2.079917 2.763227 3.438723 1.782165 8 H 3.159891 2.030572 1.100879 2.022609 3.977928 6 7 8 6 H 0.000000 7 H 1.792326 0.000000 8 H 3.596311 3.274673 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5425166 5.8120934 5.0320183 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5676677915 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000088 0.001485 0.000243 Rot= 0.999999 0.000701 0.000169 0.001049 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127457168 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001356318 0.007131893 -0.001375462 2 8 -0.000623143 -0.013806763 -0.001392615 3 6 -0.003436890 0.013071650 0.009562924 4 8 0.002731733 -0.006388081 -0.006789921 5 1 -0.000000460 -0.000000656 0.000001168 6 1 0.000000485 -0.000000880 0.000001033 7 1 -0.000000645 -0.000000475 -0.000000658 8 1 -0.000027398 -0.000006688 -0.000006469 ------------------------------------------------------------------- Cartesian Forces: Max 0.013806763 RMS 0.005066447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011529387 RMS 0.002997583 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 64 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.66D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1746D-02 Trust test= 1.00D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03631 0.09886 0.10301 0.15308 Eigenvalues --- 0.15913 0.16599 0.19250 0.23697 0.27547 Eigenvalues --- 0.33524 0.34758 0.34771 0.34869 0.36182 Eigenvalues --- 0.39588 0.918751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18428956D-08 EMin= 1.95098818D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00007863 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72285 0.00000 -0.00000 0.00000 0.00000 2.72285 R2 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R3 2.06091 -0.00000 0.00000 -0.00000 -0.00000 2.06091 R4 2.06321 0.00000 0.00000 0.00000 0.00000 2.06321 R5 2.56690 -0.00000 0.00000 0.00000 0.00000 2.56691 R6 2.25827 -0.00000 -0.00000 0.00000 0.00000 2.25828 R7 2.08036 0.00000 0.00000 0.00001 0.00001 2.08037 A1 1.85371 -0.00000 -0.00000 -0.00000 -0.00000 1.85371 A2 1.93392 -0.00000 -0.00000 -0.00000 -0.00000 1.93392 A3 1.91372 0.00000 0.00000 -0.00000 0.00000 1.91372 A4 1.91804 0.00000 -0.00000 0.00001 0.00001 1.91805 A5 1.91585 -0.00000 -0.00000 -0.00000 -0.00000 1.91585 A6 1.92726 -0.00000 -0.00000 -0.00001 -0.00001 1.92725 A7 2.04153 -0.00001 -0.00000 -0.00001 -0.00001 2.04152 A8 2.18508 0.00012 -0.00000 -0.00002 -0.00002 2.18506 A9 1.93531 -0.00022 0.00000 -0.00018 -0.00018 1.93513 A10 2.15488 0.00072 0.00000 0.00020 0.00020 2.15509 D1 -2.95509 -0.00000 -0.00000 -0.00007 -0.00007 -2.95516 D2 -0.87269 0.00000 -0.00000 -0.00005 -0.00005 -0.87274 D3 1.25913 0.00000 -0.00000 -0.00006 -0.00006 1.25906 D4 1.09956 -0.01153 0.00000 0.00000 0.00000 1.09956 D5 -2.17342 -0.00639 0.00000 0.00001 0.00002 -2.17340 D6 2.99434 0.00568 0.00000 -0.00002 -0.00001 2.99432 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000269 0.001800 YES RMS Displacement 0.000079 0.001200 YES Predicted change in Energy=-1.628750D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4409 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3583 -DE/DX = 0.0 ! ! R6 R(3,4) 1.195 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.21 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8056 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6482 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8953 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7702 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4237 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9713 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1961 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.885 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4658 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -169.314 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -50.0012 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 72.1426 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 63.0 -DE/DX = -0.0115 ! ! D5 D(1,2,3,8) -124.5279 -DE/DX = -0.0064 ! ! D6 D(2,3,4,8) 171.5628 -DE/DX = 0.0057 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405957 RMS(Int)= 0.00217382 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217378 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217378 Iteration 1 RMS(Cart)= 0.00144823 RMS(Int)= 0.00077527 Iteration 2 RMS(Cart)= 0.00051659 RMS(Int)= 0.00085961 Iteration 3 RMS(Cart)= 0.00018423 RMS(Int)= 0.00092457 Iteration 4 RMS(Cart)= 0.00006570 RMS(Int)= 0.00095113 Iteration 5 RMS(Cart)= 0.00002343 RMS(Int)= 0.00096099 Iteration 6 RMS(Cart)= 0.00000835 RMS(Int)= 0.00096455 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00096583 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096628 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038796 -0.060793 0.074314 2 8 0 0.098175 0.204645 1.489279 3 6 0 1.311828 0.086686 2.087813 4 8 0 2.265881 0.765827 1.849799 5 1 0 -0.944230 0.265899 -0.254685 6 1 0 0.811850 0.495552 -0.456961 7 1 0 0.150431 -1.132270 -0.103203 8 1 0 1.268565 -0.625547 2.926145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440871 0.000000 3 C 2.386742 1.358348 0.000000 4 O 2.965730 2.268005 1.195031 0.000000 5 H 1.086881 2.032676 3.257178 3.870865 0.000000 6 H 1.090589 2.093277 2.625457 2.740145 1.782548 7 H 1.091804 2.079920 2.763195 3.448495 1.782163 8 H 3.156615 2.030669 1.100885 2.022148 3.976031 6 7 8 6 H 0.000000 7 H 1.792323 0.000000 8 H 3.593169 3.268630 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6527409 5.7917799 5.0270898 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5423650840 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003832 0.002482 0.000322 Rot= 0.999999 -0.000371 0.000545 -0.000998 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127143828 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001305727 0.006958103 -0.001288246 2 8 -0.000675452 -0.013628077 -0.001792833 3 6 -0.003501860 0.013478743 0.010395297 4 8 0.002737695 -0.006497813 -0.007049125 5 1 0.000006513 -0.000003707 -0.000015503 6 1 0.000010724 0.000036918 -0.000006832 7 1 -0.000008065 -0.000020747 -0.000054496 8 1 0.000124718 -0.000323420 -0.000188261 ------------------------------------------------------------------- Cartesian Forces: Max 0.013628077 RMS 0.005175036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011568818 RMS 0.003009926 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 65 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03632 0.09886 0.10301 0.15297 Eigenvalues --- 0.15912 0.16600 0.19250 0.23698 0.27548 Eigenvalues --- 0.33524 0.34758 0.34771 0.34869 0.36182 Eigenvalues --- 0.39588 0.918751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.56184127D-06 EMin= 1.95099383D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333957 RMS(Int)= 0.00001116 Iteration 2 RMS(Cart)= 0.00001159 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72285 0.00000 0.00000 -0.00027 -0.00027 2.72258 R2 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.06092 0.00003 0.00000 0.00013 0.00013 2.06105 R4 2.06321 0.00003 0.00000 0.00014 0.00014 2.06335 R5 2.56691 0.00024 0.00000 0.00076 0.00076 2.56767 R6 2.25828 -0.00010 0.00000 -0.00028 -0.00028 2.25800 R7 2.08037 0.00006 0.00000 0.00012 0.00012 2.08050 A1 1.85371 0.00001 0.00000 -0.00014 -0.00014 1.85357 A2 1.93392 -0.00004 0.00000 -0.00010 -0.00010 1.93382 A3 1.91372 0.00009 0.00000 0.00081 0.00081 1.91453 A4 1.91805 -0.00002 0.00000 -0.00019 -0.00019 1.91786 A5 1.91585 -0.00003 0.00000 -0.00021 -0.00021 1.91564 A6 1.92725 -0.00001 0.00000 -0.00017 -0.00017 1.92708 A7 2.04152 0.00009 0.00000 -0.00025 -0.00025 2.04127 A8 2.18486 0.00005 0.00000 -0.00051 -0.00053 2.18433 A9 1.93544 -0.00014 0.00000 0.00108 0.00107 1.93651 A10 2.15402 0.00078 0.00000 0.00061 0.00059 2.15461 D1 -2.95516 0.00001 0.00000 -0.00606 -0.00606 -2.96121 D2 -0.87274 -0.00003 0.00000 -0.00643 -0.00643 -0.87917 D3 1.25906 -0.00001 0.00000 -0.00616 -0.00616 1.25290 D4 1.11701 -0.01157 0.00000 0.00000 0.00000 1.11701 D5 -2.16373 -0.00608 0.00000 0.00924 0.00925 -2.15448 D6 2.98572 0.00607 0.00000 0.01038 0.01038 2.99610 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.008224 0.001800 NO RMS Displacement 0.003339 0.001200 NO Predicted change in Energy=-3.764955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038991 -0.060390 0.074840 2 8 0 0.097782 0.208997 1.488939 3 6 0 1.310852 0.088318 2.089026 4 8 0 2.267129 0.763511 1.849451 5 1 0 -0.944843 0.263145 -0.254866 6 1 0 0.810566 0.496688 -0.457956 7 1 0 0.153172 -1.132004 -0.100666 8 1 0 1.267647 -0.628266 2.923733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440729 0.000000 3 C 2.386774 1.358752 0.000000 4 O 2.965241 2.267933 1.194884 0.000000 5 H 1.086881 2.032450 3.257692 3.872374 0.000000 6 H 1.090659 2.093138 2.627579 2.741696 1.782484 7 H 1.091877 2.080431 2.761188 3.444524 1.782092 8 H 3.154088 2.031804 1.100951 2.022396 3.974068 6 7 8 6 H 0.000000 7 H 1.792334 0.000000 8 H 3.593086 3.262330 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6444957 5.7920934 5.0285151 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5418575241 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000083 0.001529 0.000242 Rot= 0.999999 0.000718 0.000172 0.001087 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127147600 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001378876 0.006962401 -0.001385140 2 8 -0.000681159 -0.013444324 -0.001328647 3 6 -0.003355799 0.012672609 0.009419553 4 8 0.002686047 -0.006182282 -0.006700797 5 1 -0.000000439 -0.000000584 0.000001023 6 1 0.000000460 -0.000000724 0.000001125 7 1 -0.000000659 -0.000000438 -0.000000572 8 1 -0.000027328 -0.000006658 -0.000006544 ------------------------------------------------------------------- Cartesian Forces: Max 0.013444324 RMS 0.004942146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011286735 RMS 0.002934232 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 65 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3036D-02 Trust test= 1.00D+00 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03613 0.09883 0.10303 0.15310 Eigenvalues --- 0.15913 0.16599 0.19248 0.23695 0.27563 Eigenvalues --- 0.33526 0.34758 0.34770 0.34868 0.36180 Eigenvalues --- 0.39613 0.918751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17938380D-08 EMin= 1.95364214D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00007637 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72258 0.00000 -0.00000 0.00000 0.00000 2.72259 R2 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R3 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R4 2.06335 0.00000 0.00000 0.00000 0.00000 2.06335 R5 2.56767 -0.00000 0.00000 0.00000 0.00000 2.56767 R6 2.25800 -0.00000 -0.00000 0.00000 0.00000 2.25801 R7 2.08050 0.00000 0.00000 0.00001 0.00001 2.08051 A1 1.85357 -0.00000 -0.00000 0.00000 0.00000 1.85357 A2 1.93382 -0.00000 -0.00000 -0.00000 -0.00000 1.93382 A3 1.91453 0.00000 0.00000 -0.00000 -0.00000 1.91453 A4 1.91786 0.00000 -0.00000 0.00001 0.00001 1.91787 A5 1.91564 -0.00000 -0.00000 -0.00000 -0.00000 1.91563 A6 1.92708 -0.00000 -0.00000 -0.00001 -0.00001 1.92707 A7 2.04127 -0.00001 -0.00000 -0.00001 -0.00001 2.04126 A8 2.18433 0.00012 -0.00000 -0.00002 -0.00002 2.18431 A9 1.93651 -0.00022 0.00000 -0.00018 -0.00018 1.93633 A10 2.15461 0.00069 0.00000 0.00020 0.00020 2.15481 D1 -2.96121 -0.00000 -0.00000 -0.00006 -0.00006 -2.96127 D2 -0.87917 0.00000 -0.00000 -0.00004 -0.00004 -0.87921 D3 1.25290 0.00000 -0.00000 -0.00005 -0.00005 1.25285 D4 1.11701 -0.01129 0.00000 0.00000 0.00000 1.11701 D5 -2.15448 -0.00626 0.00000 0.00001 0.00002 -2.15447 D6 2.99610 0.00556 0.00000 -0.00002 -0.00001 2.99609 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-1.538466D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1949 -DE/DX = 0.0 ! ! R7 R(3,8) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2018 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.8 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6948 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8851 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7579 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4135 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9561 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1532 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.9538 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4501 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -169.6651 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -50.3725 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 71.7861 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 64.0 -DE/DX = -0.0113 ! ! D5 D(1,2,3,8) -123.4427 -DE/DX = -0.0063 ! ! D6 D(2,3,4,8) 171.6638 -DE/DX = 0.0056 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406221 RMS(Int)= 0.00217347 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217343 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217343 Iteration 1 RMS(Cart)= 0.00144870 RMS(Int)= 0.00077490 Iteration 2 RMS(Cart)= 0.00051659 RMS(Int)= 0.00085918 Iteration 3 RMS(Cart)= 0.00018417 RMS(Int)= 0.00092409 Iteration 4 RMS(Cart)= 0.00006566 RMS(Int)= 0.00095061 Iteration 5 RMS(Cart)= 0.00002340 RMS(Int)= 0.00096045 Iteration 6 RMS(Cart)= 0.00000834 RMS(Int)= 0.00096400 Iteration 7 RMS(Cart)= 0.00000297 RMS(Int)= 0.00096528 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096573 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038483 -0.061074 0.074698 2 8 0 0.099227 0.211910 1.488026 3 6 0 1.312264 0.088393 2.087607 4 8 0 2.265876 0.770601 1.857436 5 1 0 -0.944405 0.265125 -0.255206 6 1 0 0.811706 0.491765 -0.460122 7 1 0 0.148665 -1.133564 -0.097994 8 1 0 1.269481 -0.633155 2.918055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440731 0.000000 3 C 2.386768 1.358753 0.000000 4 O 2.971719 2.267810 1.194890 0.000000 5 H 1.086881 2.032452 3.257693 3.876166 0.000000 6 H 1.090659 2.093138 2.627583 2.750170 1.782493 7 H 1.091879 2.080434 2.761158 3.454292 1.782091 8 H 3.150764 2.031898 1.100957 2.021941 3.972126 6 7 8 6 H 0.000000 7 H 1.792332 0.000000 8 H 3.589859 3.256254 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.7570907 5.7717279 5.0235297 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5164851367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003880 0.002488 0.000318 Rot= 0.999999 -0.000372 0.000551 -0.000989 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126841019 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001326294 0.006782820 -0.001293949 2 8 -0.000726073 -0.013250764 -0.001730857 3 6 -0.003424820 0.013069887 0.010251891 4 8 0.002688765 -0.006288578 -0.006956098 5 1 0.000006204 -0.000004035 -0.000014630 6 1 0.000010511 0.000036323 -0.000006512 7 1 -0.000007289 -0.000021293 -0.000055404 8 1 0.000126407 -0.000324359 -0.000194440 ------------------------------------------------------------------- Cartesian Forces: Max 0.013250764 RMS 0.005047795 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011317232 RMS 0.002944354 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 66 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03614 0.09883 0.10303 0.15300 Eigenvalues --- 0.15912 0.16600 0.19248 0.23695 0.27563 Eigenvalues --- 0.33526 0.34758 0.34770 0.34868 0.36180 Eigenvalues --- 0.39613 0.918751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.76316859D-06 EMin= 1.95364842D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00343538 RMS(Int)= 0.00001158 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00000483 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000483 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72259 0.00000 0.00000 -0.00027 -0.00027 2.72232 R2 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.06105 0.00003 0.00000 0.00013 0.00013 2.06118 R4 2.06335 0.00003 0.00000 0.00014 0.00014 2.06349 R5 2.56767 0.00024 0.00000 0.00075 0.00075 2.56842 R6 2.25801 -0.00010 0.00000 -0.00028 -0.00028 2.25774 R7 2.08051 0.00006 0.00000 0.00013 0.00013 2.08063 A1 1.85357 0.00001 0.00000 -0.00015 -0.00015 1.85342 A2 1.93382 -0.00004 0.00000 -0.00010 -0.00010 1.93372 A3 1.91453 0.00009 0.00000 0.00083 0.00083 1.91536 A4 1.91787 -0.00002 0.00000 -0.00018 -0.00018 1.91769 A5 1.91563 -0.00003 0.00000 -0.00021 -0.00021 1.91542 A6 1.92707 -0.00001 0.00000 -0.00018 -0.00018 1.92689 A7 2.04126 0.00009 0.00000 -0.00030 -0.00030 2.04096 A8 2.18411 0.00004 0.00000 -0.00052 -0.00053 2.18358 A9 1.93664 -0.00013 0.00000 0.00109 0.00108 1.93772 A10 2.15375 0.00076 0.00000 0.00061 0.00060 2.15435 D1 -2.96127 0.00001 0.00000 -0.00629 -0.00629 -2.96756 D2 -0.87921 -0.00003 0.00000 -0.00665 -0.00665 -0.88585 D3 1.25285 -0.00001 0.00000 -0.00639 -0.00639 1.24647 D4 1.13446 -0.01132 0.00000 0.00000 0.00000 1.13446 D5 -2.14479 -0.00593 0.00000 0.00939 0.00939 -2.13540 D6 2.98748 0.00595 0.00000 0.01053 0.01053 2.99801 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.008421 0.001800 NO RMS Displacement 0.003435 0.001200 NO Predicted change in Energy=-3.865698D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038695 -0.060652 0.075247 2 8 0 0.098843 0.216366 1.487669 3 6 0 1.311251 0.090026 2.088834 4 8 0 2.267171 0.768188 1.857053 5 1 0 -0.945044 0.262267 -0.255347 6 1 0 0.810382 0.492956 -0.461132 7 1 0 0.151532 -1.133272 -0.095390 8 1 0 1.268468 -0.635878 2.915566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440588 0.000000 3 C 2.386763 1.359152 0.000000 4 O 2.971181 2.267729 1.194742 0.000000 5 H 1.086881 2.032218 3.258177 3.877694 0.000000 6 H 1.090727 2.092992 2.629743 2.751721 1.782438 7 H 1.091954 2.080956 2.759029 3.450147 1.782020 8 H 3.148117 2.033036 1.101024 2.022192 3.970011 6 7 8 6 H 0.000000 7 H 1.792336 0.000000 8 H 3.589736 3.249739 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.7481421 5.7721906 5.0250890 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5165648545 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000078 0.001568 0.000241 Rot= 0.999999 0.000735 0.000175 0.001121 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126844892 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001397707 0.006782771 -0.001391370 2 8 -0.000735765 -0.013064201 -0.001263192 3 6 -0.003270011 0.012260501 0.009257753 4 8 0.002635920 -0.005970940 -0.006598194 5 1 -0.000000418 -0.000000526 0.000000892 6 1 0.000000439 -0.000000588 0.000001205 7 1 -0.000000664 -0.000000406 -0.000000489 8 1 -0.000027208 -0.000006610 -0.000006605 ------------------------------------------------------------------- Cartesian Forces: Max 0.013064201 RMS 0.004811280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011027715 RMS 0.002866641 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 66 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.87D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4253D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03595 0.09879 0.10304 0.15313 Eigenvalues --- 0.15913 0.16599 0.19245 0.23692 0.27579 Eigenvalues --- 0.33527 0.34758 0.34770 0.34868 0.36179 Eigenvalues --- 0.39638 0.918741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17029062D-08 EMin= 1.95653889D-03 Quartic linear search produced a step of 0.00033. Iteration 1 RMS(Cart)= 0.00007449 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72232 0.00000 -0.00000 0.00000 0.00000 2.72232 R2 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R3 2.06118 -0.00000 0.00000 -0.00000 0.00000 2.06118 R4 2.06349 0.00000 0.00000 0.00000 0.00000 2.06350 R5 2.56842 -0.00000 0.00000 0.00000 0.00000 2.56843 R6 2.25774 -0.00000 -0.00000 0.00000 0.00000 2.25774 R7 2.08063 0.00000 0.00000 0.00001 0.00001 2.08064 A1 1.85342 -0.00000 -0.00000 0.00000 0.00000 1.85343 A2 1.93372 -0.00000 -0.00000 -0.00000 -0.00000 1.93371 A3 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A4 1.91769 0.00000 -0.00000 0.00001 0.00001 1.91771 A5 1.91542 -0.00000 -0.00000 -0.00000 -0.00000 1.91542 A6 1.92689 -0.00000 -0.00000 -0.00001 -0.00001 1.92688 A7 2.04096 -0.00001 -0.00000 -0.00001 -0.00001 2.04095 A8 2.18358 0.00012 -0.00000 -0.00002 -0.00002 2.18356 A9 1.93772 -0.00021 0.00000 -0.00018 -0.00018 1.93754 A10 2.15435 0.00067 0.00000 0.00020 0.00020 2.15455 D1 -2.96756 -0.00000 -0.00000 -0.00005 -0.00005 -2.96761 D2 -0.88585 0.00000 -0.00000 -0.00003 -0.00004 -0.88589 D3 1.24647 0.00000 -0.00000 -0.00004 -0.00005 1.24642 D4 1.13446 -0.01103 0.00000 0.00000 0.00000 1.13446 D5 -2.13540 -0.00611 0.00000 0.00001 0.00002 -2.13538 D6 2.99801 0.00544 0.00000 -0.00001 -0.00001 2.99800 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000257 0.001800 YES RMS Displacement 0.000074 0.001200 YES Predicted change in Energy=-1.439949D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4406 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,7) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3592 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1947 -DE/DX = 0.0 ! ! R7 R(3,8) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1933 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7939 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7422 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8757 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7455 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4027 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9383 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.11 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.023 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4352 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) -170.0286 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -50.7557 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 71.4172 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 65.0 -DE/DX = -0.011 ! ! D5 D(1,2,3,8) -122.3495 -DE/DX = -0.0061 ! ! D6 D(2,3,4,8) 171.7736 -DE/DX = 0.0054 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406486 RMS(Int)= 0.00217313 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00217308 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217308 Iteration 1 RMS(Cart)= 0.00144917 RMS(Int)= 0.00077454 Iteration 2 RMS(Cart)= 0.00051659 RMS(Int)= 0.00085877 Iteration 3 RMS(Cart)= 0.00018412 RMS(Int)= 0.00092361 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00095010 Iteration 5 RMS(Cart)= 0.00002338 RMS(Int)= 0.00095992 Iteration 6 RMS(Cart)= 0.00000833 RMS(Int)= 0.00096347 Iteration 7 RMS(Cart)= 0.00000297 RMS(Int)= 0.00096474 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096519 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038180 -0.061337 0.075107 2 8 0 0.100316 0.219266 1.486738 3 6 0 1.312678 0.090113 2.087399 4 8 0 2.265911 0.775212 1.865115 5 1 0 -0.944620 0.264233 -0.255677 6 1 0 0.811491 0.488030 -0.463290 7 1 0 0.147029 -1.134815 -0.092715 8 1 0 1.270313 -0.640703 2.909823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440590 0.000000 3 C 2.386756 1.359153 0.000000 4 O 2.977705 2.267608 1.194748 0.000000 5 H 1.086881 2.032221 3.258178 3.881542 0.000000 6 H 1.090728 2.092992 2.629742 2.760305 1.782446 7 H 1.091956 2.080959 2.759001 3.459908 1.782019 8 H 3.144746 2.033128 1.101030 2.021743 3.968025 6 7 8 6 H 0.000000 7 H 1.792335 0.000000 8 H 3.586425 3.243631 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.8631312 5.7517796 5.0200474 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4911307994 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003927 0.002493 0.000313 Rot= 0.999999 -0.000372 0.000557 -0.000980 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126545509 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001343086 0.006597668 -0.001296242 2 8 -0.000772850 -0.012856379 -0.001667183 3 6 -0.003343336 0.012648348 0.010089797 4 8 0.002635431 -0.006074014 -0.006849563 5 1 0.000005908 -0.000004363 -0.000013785 6 1 0.000010267 0.000035713 -0.000006158 7 1 -0.000006526 -0.000021860 -0.000056201 8 1 0.000128020 -0.000325113 -0.000200666 ------------------------------------------------------------------- Cartesian Forces: Max 0.012856379 RMS 0.004914106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011049417 RMS 0.002874586 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 67 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03596 0.09879 0.10304 0.15303 Eigenvalues --- 0.15913 0.16599 0.19245 0.23693 0.27580 Eigenvalues --- 0.33527 0.34758 0.34770 0.34868 0.36179 Eigenvalues --- 0.39638 0.918741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.96348816D-06 EMin= 1.95654586D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00352497 RMS(Int)= 0.00001199 Iteration 2 RMS(Cart)= 0.00001262 RMS(Int)= 0.00000498 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000498 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72232 0.00000 0.00000 -0.00027 -0.00027 2.72205 R2 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R3 2.06118 0.00003 0.00000 0.00013 0.00013 2.06130 R4 2.06350 0.00003 0.00000 0.00014 0.00014 2.06364 R5 2.56843 0.00023 0.00000 0.00074 0.00074 2.56917 R6 2.25775 -0.00011 0.00000 -0.00028 -0.00028 2.25747 R7 2.08064 0.00006 0.00000 0.00013 0.00013 2.08077 A1 1.85342 0.00001 0.00000 -0.00016 -0.00016 1.85327 A2 1.93371 -0.00004 0.00000 -0.00011 -0.00011 1.93360 A3 1.91536 0.00009 0.00000 0.00084 0.00084 1.91620 A4 1.91771 -0.00002 0.00000 -0.00016 -0.00016 1.91754 A5 1.91542 -0.00003 0.00000 -0.00021 -0.00021 1.91520 A6 1.92688 -0.00001 0.00000 -0.00019 -0.00019 1.92669 A7 2.04094 0.00008 0.00000 -0.00034 -0.00034 2.04060 A8 2.18336 0.00004 0.00000 -0.00052 -0.00054 2.18283 A9 1.93784 -0.00012 0.00000 0.00110 0.00109 1.93893 A10 2.15350 0.00074 0.00000 0.00061 0.00060 2.15410 D1 -2.96761 0.00001 0.00000 -0.00649 -0.00649 -2.97410 D2 -0.88589 -0.00003 0.00000 -0.00684 -0.00684 -0.89273 D3 1.24642 -0.00001 0.00000 -0.00659 -0.00659 1.23983 D4 1.15192 -0.01105 0.00000 0.00000 0.00000 1.15192 D5 -2.12572 -0.00578 0.00000 0.00953 0.00954 -2.11618 D6 2.98940 0.00583 0.00000 0.01069 0.01069 3.00008 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008602 0.001800 NO RMS Displacement 0.003525 0.001200 NO Predicted change in Energy=-3.965999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038409 -0.060900 0.075679 2 8 0 0.099940 0.223818 1.486364 3 6 0 1.311628 0.091747 2.088638 4 8 0 2.267246 0.772714 1.864699 5 1 0 -0.945281 0.261282 -0.255778 6 1 0 0.810136 0.489267 -0.464310 7 1 0 0.150011 -1.134499 -0.090046 8 1 0 1.269209 -0.643431 2.907253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440446 0.000000 3 C 2.386712 1.359545 0.000000 4 O 2.977116 2.267518 1.194600 0.000000 5 H 1.086881 2.031982 3.258629 3.883080 0.000000 6 H 1.090795 2.092838 2.631931 2.761846 1.782400 7 H 1.092032 2.081490 2.756755 3.455600 1.781947 8 H 3.141977 2.034265 1.101098 2.021995 3.965757 6 7 8 6 H 0.000000 7 H 1.792332 0.000000 8 H 3.586249 3.236904 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.8534529 5.7523950 5.0217441 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4918201809 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000071 0.001604 0.000240 Rot= 0.999999 0.000750 0.000178 0.001151 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126549481 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001412494 0.006593262 -0.001393942 2 8 -0.000786451 -0.012667006 -0.001196606 3 6 -0.003179792 0.011836036 0.009077692 4 8 0.002581420 -0.005754418 -0.006482133 5 1 -0.000000397 -0.000000481 0.000000774 6 1 0.000000422 -0.000000470 0.000001274 7 1 -0.000000661 -0.000000379 -0.000000409 8 1 -0.000027036 -0.000006544 -0.000006651 ------------------------------------------------------------------- Cartesian Forces: Max 0.012667006 RMS 0.004674024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010752510 RMS 0.002794860 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 67 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.97D-06 DEPred=-3.97D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5399D-02 Trust test= 1.00D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03577 0.09876 0.10305 0.15316 Eigenvalues --- 0.15914 0.16599 0.19243 0.23689 0.27595 Eigenvalues --- 0.33529 0.34758 0.34770 0.34868 0.36178 Eigenvalues --- 0.39663 0.918741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15680942D-08 EMin= 1.95963161D-03 Quartic linear search produced a step of 0.00034. Iteration 1 RMS(Cart)= 0.00007285 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72205 0.00000 -0.00000 0.00000 0.00000 2.72205 R2 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R3 2.06130 -0.00000 0.00000 -0.00000 0.00000 2.06130 R4 2.06364 0.00000 0.00000 0.00000 0.00000 2.06364 R5 2.56917 -0.00000 0.00000 0.00000 0.00000 2.56917 R6 2.25747 -0.00000 -0.00000 0.00000 0.00000 2.25747 R7 2.08077 0.00000 0.00000 0.00001 0.00001 2.08078 A1 1.85327 0.00000 -0.00000 0.00000 0.00000 1.85327 A2 1.93360 -0.00000 -0.00000 -0.00001 -0.00001 1.93360 A3 1.91620 0.00000 0.00000 -0.00000 -0.00000 1.91620 A4 1.91754 0.00000 -0.00000 0.00001 0.00001 1.91756 A5 1.91520 -0.00000 -0.00000 -0.00000 -0.00000 1.91520 A6 1.92669 0.00000 -0.00000 -0.00001 -0.00001 1.92669 A7 2.04060 -0.00001 -0.00000 -0.00001 -0.00001 2.04059 A8 2.18283 0.00011 -0.00000 -0.00002 -0.00002 2.18280 A9 1.93893 -0.00020 0.00000 -0.00018 -0.00018 1.93875 A10 2.15410 0.00065 0.00000 0.00020 0.00020 2.15430 D1 -2.97410 -0.00000 -0.00000 -0.00004 -0.00004 -2.97414 D2 -0.89273 0.00000 -0.00000 -0.00003 -0.00003 -0.89276 D3 1.23983 0.00000 -0.00000 -0.00004 -0.00004 1.23979 D4 1.15192 -0.01075 0.00000 0.00000 0.00000 1.15192 D5 -2.11618 -0.00595 0.00000 0.00001 0.00002 -2.11616 D6 3.00008 0.00530 0.00000 -0.00001 -0.00001 3.00007 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-1.336249D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4404 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3595 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1946 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1011 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1844 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7872 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7904 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8672 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.733 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3913 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9179 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0667 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.0924 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4209 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) -170.4034 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -51.1497 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 71.0369 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 66.0 -DE/DX = -0.0108 ! ! D5 D(1,2,3,8) -121.2483 -DE/DX = -0.006 ! ! D6 D(2,3,4,8) 171.8922 -DE/DX = 0.0053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406751 RMS(Int)= 0.00217279 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00217275 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217275 Iteration 1 RMS(Cart)= 0.00144966 RMS(Int)= 0.00077418 Iteration 2 RMS(Cart)= 0.00051660 RMS(Int)= 0.00085836 Iteration 3 RMS(Cart)= 0.00018406 RMS(Int)= 0.00092314 Iteration 4 RMS(Cart)= 0.00006558 RMS(Int)= 0.00094960 Iteration 5 RMS(Cart)= 0.00002336 RMS(Int)= 0.00095940 Iteration 6 RMS(Cart)= 0.00000832 RMS(Int)= 0.00096294 Iteration 7 RMS(Cart)= 0.00000297 RMS(Int)= 0.00096421 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096466 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037887 -0.061586 0.075542 2 8 0 0.101441 0.226705 1.485414 3 6 0 1.313071 0.091846 2.087188 4 8 0 2.265978 0.779673 1.872837 5 1 0 -0.944872 0.263235 -0.256097 6 1 0 0.811214 0.484340 -0.466460 7 1 0 0.145512 -1.136024 -0.087367 8 1 0 1.271065 -0.648189 2.901444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440448 0.000000 3 C 2.386704 1.359546 0.000000 4 O 2.983685 2.267397 1.194606 0.000000 5 H 1.086880 2.031986 3.258630 3.886982 0.000000 6 H 1.090796 2.092837 2.631925 2.770536 1.782408 7 H 1.092034 2.081493 2.756728 3.465353 1.781946 8 H 3.138559 2.034355 1.101104 2.021552 3.963728 6 7 8 6 H 0.000000 7 H 1.792331 0.000000 8 H 3.582856 3.230765 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.9708599 5.7319449 5.0166469 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4663320509 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003973 0.002498 0.000307 Rot= 0.999999 -0.000373 0.000563 -0.000970 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126257729 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001355788 0.006402920 -0.001294924 2 8 -0.000815274 -0.012445574 -0.001602160 3 6 -0.003257679 0.012214846 0.009909206 4 8 0.002577771 -0.005854479 -0.006729566 5 1 0.000005625 -0.000004688 -0.000012973 6 1 0.000009992 0.000035091 -0.000005769 7 1 -0.000005777 -0.000022442 -0.000056883 8 1 0.000129554 -0.000325673 -0.000206932 ------------------------------------------------------------------- Cartesian Forces: Max 0.012445574 RMS 0.004774156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010765584 RMS 0.002800679 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 68 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03578 0.09876 0.10306 0.15305 Eigenvalues --- 0.15913 0.16599 0.19243 0.23690 0.27596 Eigenvalues --- 0.33529 0.34758 0.34770 0.34868 0.36178 Eigenvalues --- 0.39663 0.918741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.16231659D-06 EMin= 1.95963933D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00360895 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000513 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72205 -0.00000 0.00000 -0.00027 -0.00027 2.72178 R2 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05391 R3 2.06130 0.00003 0.00000 0.00012 0.00012 2.06143 R4 2.06365 0.00003 0.00000 0.00015 0.00015 2.06379 R5 2.56917 0.00023 0.00000 0.00073 0.00073 2.56990 R6 2.25748 -0.00011 0.00000 -0.00028 -0.00028 2.25720 R7 2.08078 0.00006 0.00000 0.00013 0.00013 2.08091 A1 1.85327 0.00001 0.00000 -0.00016 -0.00016 1.85311 A2 1.93360 -0.00004 0.00000 -0.00012 -0.00012 1.93347 A3 1.91620 0.00009 0.00000 0.00085 0.00085 1.91706 A4 1.91756 -0.00002 0.00000 -0.00015 -0.00015 1.91741 A5 1.91520 -0.00003 0.00000 -0.00022 -0.00022 1.91498 A6 1.92669 -0.00001 0.00000 -0.00020 -0.00020 1.92648 A7 2.04059 0.00008 0.00000 -0.00039 -0.00039 2.04020 A8 2.18261 0.00003 0.00000 -0.00053 -0.00054 2.18207 A9 1.93905 -0.00011 0.00000 0.00111 0.00109 1.94014 A10 2.15327 0.00071 0.00000 0.00061 0.00060 2.15387 D1 -2.97414 0.00001 0.00000 -0.00668 -0.00668 -2.98082 D2 -0.89276 -0.00003 0.00000 -0.00702 -0.00702 -0.89977 D3 1.23979 -0.00001 0.00000 -0.00678 -0.00678 1.23301 D4 1.16937 -0.01077 0.00000 0.00000 0.00000 1.16937 D5 -2.10650 -0.00561 0.00000 0.00968 0.00968 -2.09682 D6 2.99147 0.00569 0.00000 0.01084 0.01084 3.00231 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.008769 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-4.065617D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038134 -0.061134 0.076137 2 8 0 0.101074 0.231346 1.485025 3 6 0 1.311983 0.093483 2.088438 4 8 0 2.267347 0.777101 1.872390 5 1 0 -0.945549 0.260199 -0.256160 6 1 0 0.809834 0.485614 -0.467484 7 1 0 0.148600 -1.135685 -0.084633 8 1 0 1.269875 -0.650924 2.898788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440303 0.000000 3 C 2.386620 1.359931 0.000000 4 O 2.983044 2.267298 1.194459 0.000000 5 H 1.086880 2.031742 3.259046 3.888523 0.000000 6 H 1.090861 2.092674 2.634133 2.772060 1.782369 7 H 1.092113 2.082033 2.754370 3.460893 1.781874 8 H 3.135665 2.035490 1.101173 2.021805 3.961306 6 7 8 6 H 0.000000 7 H 1.792322 0.000000 8 H 3.582616 3.223826 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.9604249 5.7327163 5.0184844 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4676530036 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000063 0.001636 0.000240 Rot= 0.999999 0.000763 0.000182 0.001179 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126261802 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001422941 0.006394168 -0.001392663 2 8 -0.000832735 -0.012253419 -0.001129240 3 6 -0.003085387 0.011399979 0.008879588 4 8 0.002522611 -0.005533099 -0.006352673 5 1 -0.000000375 -0.000000445 0.000000668 6 1 0.000000408 -0.000000368 0.000001335 7 1 -0.000000652 -0.000000354 -0.000000332 8 1 -0.000026810 -0.000006462 -0.000006681 ------------------------------------------------------------------- Cartesian Forces: Max 0.012253419 RMS 0.004530576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010461349 RMS 0.002718950 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 68 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.07D-06 DEPred=-4.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4853D-01 5.6482D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03559 0.09872 0.10307 0.15319 Eigenvalues --- 0.15915 0.16599 0.19240 0.23686 0.27612 Eigenvalues --- 0.33531 0.34758 0.34770 0.34867 0.36177 Eigenvalues --- 0.39689 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.13879699D-08 EMin= 1.96287821D-03 Quartic linear search produced a step of 0.00035. Iteration 1 RMS(Cart)= 0.00007135 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72178 0.00000 -0.00000 0.00000 0.00000 2.72178 R2 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R3 2.06143 -0.00000 0.00000 -0.00000 0.00000 2.06143 R4 2.06379 0.00000 0.00000 0.00000 0.00000 2.06380 R5 2.56990 -0.00000 0.00000 0.00000 0.00000 2.56990 R6 2.25720 -0.00000 -0.00000 0.00000 0.00000 2.25720 R7 2.08091 0.00000 0.00000 0.00001 0.00001 2.08092 A1 1.85311 0.00000 -0.00000 0.00001 0.00001 1.85312 A2 1.93347 -0.00000 -0.00000 -0.00001 -0.00001 1.93347 A3 1.91706 0.00000 0.00000 -0.00000 -0.00000 1.91705 A4 1.91741 0.00000 -0.00000 0.00001 0.00001 1.91742 A5 1.91498 -0.00000 -0.00000 -0.00000 -0.00000 1.91498 A6 1.92648 0.00000 -0.00000 -0.00000 -0.00000 1.92648 A7 2.04020 -0.00001 -0.00000 -0.00002 -0.00002 2.04018 A8 2.18207 0.00011 -0.00000 -0.00002 -0.00002 2.18205 A9 1.94014 -0.00020 0.00000 -0.00018 -0.00018 1.93996 A10 2.15387 0.00062 0.00000 0.00020 0.00020 2.15406 D1 -2.98082 -0.00000 -0.00000 -0.00003 -0.00004 -2.98086 D2 -0.89977 0.00000 -0.00000 -0.00002 -0.00002 -0.89980 D3 1.23301 0.00000 -0.00000 -0.00003 -0.00003 1.23298 D4 1.16937 -0.01046 0.00000 0.00000 0.00000 1.16937 D5 -2.09682 -0.00579 0.00000 0.00001 0.00002 -2.09681 D6 3.00231 0.00516 0.00000 -0.00001 -0.00001 3.00230 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000245 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-1.231077D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4403 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3599 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1945 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1754 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7799 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8392 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8595 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7204 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3793 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8949 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0233 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.162 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4074 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) -170.7884 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -51.5533 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 70.6463 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 67.0 -DE/DX = -0.0105 ! ! D5 D(1,2,3,8) -120.1392 -DE/DX = -0.0058 ! ! D6 D(2,3,4,8) 172.0194 -DE/DX = 0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407016 RMS(Int)= 0.00217246 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00217242 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217242 Iteration 1 RMS(Cart)= 0.00145015 RMS(Int)= 0.00077382 Iteration 2 RMS(Cart)= 0.00051662 RMS(Int)= 0.00085796 Iteration 3 RMS(Cart)= 0.00018401 RMS(Int)= 0.00092268 Iteration 4 RMS(Cart)= 0.00006554 RMS(Int)= 0.00094910 Iteration 5 RMS(Cart)= 0.00002334 RMS(Int)= 0.00095890 Iteration 6 RMS(Cart)= 0.00000831 RMS(Int)= 0.00096243 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00096370 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096415 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037607 -0.061822 0.076002 2 8 0 0.102602 0.234219 1.484055 3 6 0 1.313441 0.093593 2.086972 4 8 0 2.266072 0.783993 1.880602 5 1 0 -0.945156 0.262138 -0.256468 6 1 0 0.810882 0.480686 -0.469626 7 1 0 0.144106 -1.137193 -0.081951 8 1 0 1.271743 -0.655615 2.892914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440305 0.000000 3 C 2.386611 1.359933 0.000000 4 O 2.989656 2.267179 1.194464 0.000000 5 H 1.086880 2.031747 3.259046 3.892478 0.000000 6 H 1.090862 2.092672 2.634123 2.780853 1.782377 7 H 1.092115 2.082035 2.754343 3.470635 1.781874 8 H 3.132200 2.035578 1.101179 2.021370 3.959232 6 7 8 6 H 0.000000 7 H 1.792321 0.000000 8 H 3.579141 3.217655 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.0802738 5.7122332 5.0133322 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4421180089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004019 0.002501 0.000302 Rot= 0.999999 -0.000373 0.000569 -0.000961 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125978107 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001364105 0.006198886 -0.001289810 2 8 -0.000852874 -0.012019068 -0.001536135 3 6 -0.003168101 0.011770153 0.009710355 4 8 0.002515858 -0.005630359 -0.006596189 5 1 0.000005357 -0.000005008 -0.000012195 6 1 0.000009686 0.000034462 -0.000005348 7 1 -0.000005040 -0.000023033 -0.000057449 8 1 0.000131009 -0.000326032 -0.000213229 ------------------------------------------------------------------- Cartesian Forces: Max 0.012019068 RMS 0.004628150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010465987 RMS 0.002722701 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 69 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03560 0.09872 0.10307 0.15308 Eigenvalues --- 0.15914 0.16599 0.19240 0.23687 0.27613 Eigenvalues --- 0.33531 0.34758 0.34770 0.34867 0.36177 Eigenvalues --- 0.39689 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.35914816D-06 EMin= 1.96288673D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368796 RMS(Int)= 0.00001279 Iteration 2 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000528 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000528 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72178 -0.00000 0.00000 -0.00028 -0.00028 2.72151 R2 2.05391 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06143 0.00003 0.00000 0.00012 0.00012 2.06155 R4 2.06380 0.00003 0.00000 0.00015 0.00015 2.06395 R5 2.56990 0.00022 0.00000 0.00071 0.00071 2.57061 R6 2.25721 -0.00011 0.00000 -0.00028 -0.00028 2.25693 R7 2.08093 0.00006 0.00000 0.00013 0.00013 2.08106 A1 1.85311 0.00001 0.00000 -0.00016 -0.00016 1.85295 A2 1.93347 -0.00004 0.00000 -0.00013 -0.00013 1.93334 A3 1.91705 0.00009 0.00000 0.00086 0.00086 1.91792 A4 1.91742 -0.00002 0.00000 -0.00013 -0.00013 1.91729 A5 1.91498 -0.00003 0.00000 -0.00022 -0.00022 1.91476 A6 1.92648 -0.00001 0.00000 -0.00021 -0.00021 1.92626 A7 2.04018 0.00008 0.00000 -0.00044 -0.00044 2.03975 A8 2.18186 0.00003 0.00000 -0.00053 -0.00055 2.18131 A9 1.94026 -0.00011 0.00000 0.00111 0.00109 1.94136 A10 2.15305 0.00068 0.00000 0.00061 0.00060 2.15364 D1 -2.98086 0.00001 0.00000 -0.00685 -0.00685 -2.98770 D2 -0.89980 -0.00003 0.00000 -0.00717 -0.00717 -0.90697 D3 1.23298 -0.00001 0.00000 -0.00695 -0.00695 1.22603 D4 1.18682 -0.01047 0.00000 0.00000 0.00000 1.18682 D5 -2.08715 -0.00544 0.00000 0.00982 0.00982 -2.07733 D6 2.99369 0.00555 0.00000 0.01099 0.01099 3.00468 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.008923 0.001800 NO RMS Displacement 0.003688 0.001200 NO Predicted change in Energy=-4.164303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037871 -0.061356 0.076621 2 8 0 0.102242 0.238941 1.483652 3 6 0 1.312315 0.095233 2.088232 4 8 0 2.267468 0.781357 1.880124 5 1 0 -0.945846 0.259024 -0.256492 6 1 0 0.809483 0.481992 -0.470650 7 1 0 0.147291 -1.136834 -0.079153 8 1 0 1.270471 -0.658357 2.890167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440159 0.000000 3 C 2.386484 1.360310 0.000000 4 O 2.988962 2.267070 1.194317 0.000000 5 H 1.086879 2.031501 3.259424 3.894014 0.000000 6 H 1.090926 2.092501 2.636342 2.782351 1.782346 7 H 1.092195 2.082582 2.751876 3.466031 1.781802 8 H 3.129178 2.036710 1.101249 2.021625 3.956654 6 7 8 6 H 0.000000 7 H 1.792307 0.000000 8 H 3.578827 3.210504 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.0690557 5.7131638 5.0153138 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4440916455 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000053 0.001665 0.000241 Rot= 0.999999 0.000776 0.000184 0.001203 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125982278 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001428769 0.006185821 -0.001387353 2 8 -0.000874171 -0.011824183 -0.001061443 3 6 -0.002987029 0.010953142 0.008663700 4 8 0.002459551 -0.005307389 -0.006209910 5 1 -0.000000354 -0.000000416 0.000000572 6 1 0.000000398 -0.000000279 0.000001386 7 1 -0.000000637 -0.000000331 -0.000000257 8 1 -0.000026528 -0.000006365 -0.000006696 ------------------------------------------------------------------- Cartesian Forces: Max 0.011824183 RMS 0.004381151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010154507 RMS 0.002638982 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 69 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.17D-06 DEPred=-4.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7505D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03541 0.09869 0.10308 0.15322 Eigenvalues --- 0.15916 0.16599 0.19237 0.23683 0.27630 Eigenvalues --- 0.33532 0.34758 0.34770 0.34867 0.36176 Eigenvalues --- 0.39716 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11616181D-08 EMin= 1.96624201D-03 Quartic linear search produced a step of 0.00037. Iteration 1 RMS(Cart)= 0.00006991 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72151 0.00000 -0.00000 0.00000 0.00000 2.72151 R2 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R3 2.06155 -0.00000 0.00000 -0.00000 0.00000 2.06155 R4 2.06395 0.00000 0.00000 0.00000 0.00000 2.06395 R5 2.57061 -0.00000 0.00000 0.00000 0.00000 2.57062 R6 2.25693 0.00000 -0.00000 0.00000 0.00000 2.25694 R7 2.08106 0.00000 0.00000 0.00001 0.00001 2.08107 A1 1.85295 0.00000 -0.00000 0.00001 0.00001 1.85296 A2 1.93334 -0.00000 -0.00000 -0.00001 -0.00001 1.93333 A3 1.91792 0.00000 0.00000 -0.00000 -0.00000 1.91791 A4 1.91729 0.00000 -0.00000 0.00001 0.00001 1.91730 A5 1.91476 -0.00000 -0.00000 -0.00000 -0.00000 1.91476 A6 1.92626 0.00000 -0.00000 -0.00000 -0.00000 1.92626 A7 2.03975 -0.00001 -0.00000 -0.00002 -0.00002 2.03973 A8 2.18131 0.00010 -0.00000 -0.00002 -0.00002 2.18129 A9 1.94136 -0.00019 0.00000 -0.00018 -0.00018 1.94118 A10 2.15364 0.00059 0.00000 0.00020 0.00020 2.15384 D1 -2.98770 -0.00000 -0.00000 -0.00003 -0.00003 -2.98773 D2 -0.90697 0.00000 -0.00000 -0.00001 -0.00002 -0.90699 D3 1.22603 0.00000 -0.00000 -0.00003 -0.00003 1.22600 D4 1.18682 -0.01015 0.00000 0.00000 0.00000 1.18682 D5 -2.07733 -0.00562 0.00000 0.00001 0.00002 -2.07731 D6 3.00468 0.00501 0.00000 -0.00001 -0.00001 3.00467 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000239 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-1.128275D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4402 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3603 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1943 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1663 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7719 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8885 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8526 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7077 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3668 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.869 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9797 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.2316 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.3947 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) -171.1827 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -51.9656 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 70.2463 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 68.0 -DE/DX = -0.0102 ! ! D5 D(1,2,3,8) -119.0222 -DE/DX = -0.0056 ! ! D6 D(2,3,4,8) 172.1552 -DE/DX = 0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407281 RMS(Int)= 0.00217214 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00217210 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217210 Iteration 1 RMS(Cart)= 0.00145065 RMS(Int)= 0.00077348 Iteration 2 RMS(Cart)= 0.00051665 RMS(Int)= 0.00085757 Iteration 3 RMS(Cart)= 0.00018397 RMS(Int)= 0.00092223 Iteration 4 RMS(Cart)= 0.00006550 RMS(Int)= 0.00094862 Iteration 5 RMS(Cart)= 0.00002332 RMS(Int)= 0.00095840 Iteration 6 RMS(Cart)= 0.00000830 RMS(Int)= 0.00096193 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00096319 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096364 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096380 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037338 -0.062045 0.076488 2 8 0 0.103798 0.241801 1.482663 3 6 0 1.313789 0.095354 2.086751 4 8 0 2.266185 0.788181 1.888410 5 1 0 -0.945468 0.260950 -0.256789 6 1 0 0.810501 0.477063 -0.472785 7 1 0 0.142803 -1.138324 -0.076467 8 1 0 1.272351 -0.662980 2.884230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440162 0.000000 3 C 2.386474 1.360311 0.000000 4 O 2.995614 2.266953 1.194323 0.000000 5 H 1.086879 2.031507 3.259424 3.898021 0.000000 6 H 1.090927 2.092499 2.636328 2.791246 1.782354 7 H 1.092197 2.082583 2.751851 3.475761 1.781801 8 H 3.125667 2.036796 1.101255 2.021196 3.954538 6 7 8 6 H 0.000000 7 H 1.792306 0.000000 8 H 3.575270 3.204303 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1913706 5.6926535 5.0101071 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4185166399 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004065 0.002504 0.000295 Rot= 0.999999 -0.000373 0.000575 -0.000951 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125707059 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001367765 0.005985912 -0.001280731 2 8 -0.000885216 -0.011577643 -0.001469450 3 6 -0.003074834 0.011315093 0.009493525 4 8 0.002449761 -0.005402059 -0.006449549 5 1 0.000005104 -0.000005320 -0.000011453 6 1 0.000009348 0.000033829 -0.000004896 7 1 -0.000004314 -0.000023628 -0.000057897 8 1 0.000132385 -0.000326184 -0.000219548 ------------------------------------------------------------------- Cartesian Forces: Max 0.011577643 RMS 0.004476315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010150929 RMS 0.002640732 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 70 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03542 0.09869 0.10308 0.15311 Eigenvalues --- 0.15915 0.16599 0.19237 0.23684 0.27631 Eigenvalues --- 0.33532 0.34758 0.34770 0.34867 0.36176 Eigenvalues --- 0.39716 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.55344371D-06 EMin= 1.96625135D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00376259 RMS(Int)= 0.00001317 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000543 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72151 -0.00000 0.00000 -0.00028 -0.00028 2.72123 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06155 0.00003 0.00000 0.00012 0.00012 2.06167 R4 2.06395 0.00003 0.00000 0.00016 0.00016 2.06411 R5 2.57062 0.00021 0.00000 0.00070 0.00070 2.57131 R6 2.25694 -0.00011 0.00000 -0.00028 -0.00028 2.25667 R7 2.08107 0.00006 0.00000 0.00013 0.00013 2.08120 A1 1.85296 0.00001 0.00000 -0.00016 -0.00016 1.85279 A2 1.93333 -0.00004 0.00000 -0.00014 -0.00014 1.93319 A3 1.91791 0.00009 0.00000 0.00087 0.00087 1.91878 A4 1.91730 -0.00002 0.00000 -0.00012 -0.00012 1.91718 A5 1.91476 -0.00003 0.00000 -0.00022 -0.00022 1.91454 A6 1.92626 -0.00001 0.00000 -0.00022 -0.00022 1.92604 A7 2.03973 0.00007 0.00000 -0.00049 -0.00049 2.03924 A8 2.18110 0.00002 0.00000 -0.00054 -0.00055 2.18055 A9 1.94147 -0.00010 0.00000 0.00111 0.00110 1.94257 A10 2.15284 0.00066 0.00000 0.00061 0.00060 2.15343 D1 -2.98773 0.00001 0.00000 -0.00700 -0.00700 -2.99473 D2 -0.90699 -0.00003 0.00000 -0.00732 -0.00732 -0.91430 D3 1.22600 -0.00001 0.00000 -0.00710 -0.00710 1.21890 D4 1.20428 -0.01015 0.00000 0.00000 0.00000 1.20428 D5 -2.06766 -0.00526 0.00000 0.00996 0.00996 -2.05770 D6 2.99606 0.00540 0.00000 0.01114 0.01114 3.00719 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.009066 0.001800 NO RMS Displacement 0.003763 0.001200 NO Predicted change in Energy=-4.261788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037619 -0.061568 0.077133 2 8 0 0.103446 0.246599 1.482246 3 6 0 1.312624 0.096997 2.088019 4 8 0 2.267606 0.785488 1.887902 5 1 0 -0.946167 0.257765 -0.256777 6 1 0 0.809090 0.478393 -0.473805 7 1 0 0.146079 -1.137945 -0.073606 8 1 0 1.271000 -0.665729 2.881388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440015 0.000000 3 C 2.386303 1.360680 0.000000 4 O 2.994867 2.266835 1.194176 0.000000 5 H 1.086878 2.031259 3.259762 3.899547 0.000000 6 H 1.090989 2.092319 2.638551 2.792711 1.782331 7 H 1.092279 2.083136 2.749278 3.471020 1.781729 8 H 3.122513 2.037921 1.101326 2.021452 3.951803 6 7 8 6 H 0.000000 7 H 1.792287 0.000000 8 H 3.574871 3.196940 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1793441 5.6937459 5.0122357 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4211629853 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000043 0.001691 0.000241 Rot= 0.999999 0.000787 0.000187 0.001226 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125711327 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001429724 0.005968586 -0.001377845 2 8 -0.000910343 -0.011380106 -0.000993555 3 6 -0.002884935 0.010496391 0.008430340 4 8 0.002392301 -0.005077717 -0.006053975 5 1 -0.000000334 -0.000000392 0.000000485 6 1 0.000000391 -0.000000201 0.000001430 7 1 -0.000000618 -0.000000308 -0.000000184 8 1 -0.000026187 -0.000006253 -0.000006695 ------------------------------------------------------------------- Cartesian Forces: Max 0.011380106 RMS 0.004225984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009832307 RMS 0.002555041 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 70 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.27D-06 DEPred=-4.26D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8473D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03523 0.09865 0.10308 0.15325 Eigenvalues --- 0.15917 0.16599 0.19234 0.23680 0.27648 Eigenvalues --- 0.33533 0.34758 0.34770 0.34867 0.36175 Eigenvalues --- 0.39743 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08887632D-08 EMin= 1.96969079D-03 Quartic linear search produced a step of 0.00039. Iteration 1 RMS(Cart)= 0.00006849 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72123 0.00000 -0.00000 0.00000 0.00000 2.72124 R2 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R3 2.06167 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R4 2.06411 0.00000 0.00000 0.00000 0.00000 2.06411 R5 2.57131 -0.00000 0.00000 0.00000 0.00000 2.57131 R6 2.25667 0.00000 -0.00000 0.00000 0.00000 2.25667 R7 2.08120 0.00000 0.00000 0.00001 0.00001 2.08121 A1 1.85279 0.00000 -0.00000 0.00001 0.00001 1.85280 A2 1.93319 -0.00000 -0.00000 -0.00001 -0.00001 1.93318 A3 1.91878 0.00000 0.00000 -0.00000 -0.00000 1.91878 A4 1.91718 0.00000 -0.00000 0.00001 0.00001 1.91719 A5 1.91454 -0.00000 -0.00000 -0.00000 -0.00000 1.91453 A6 1.92604 0.00000 -0.00000 -0.00000 -0.00000 1.92603 A7 2.03924 -0.00001 -0.00000 -0.00002 -0.00002 2.03923 A8 2.18055 0.00010 -0.00000 -0.00002 -0.00002 2.18053 A9 1.94257 -0.00018 0.00000 -0.00018 -0.00017 1.94240 A10 2.15343 0.00056 0.00000 0.00019 0.00019 2.15363 D1 -2.99473 -0.00000 -0.00000 -0.00002 -0.00002 -2.99475 D2 -0.91430 0.00000 -0.00000 -0.00001 -0.00001 -0.91431 D3 1.21890 0.00000 -0.00000 -0.00002 -0.00002 1.21888 D4 1.20428 -0.00983 0.00000 0.00000 0.00000 1.20428 D5 -2.05770 -0.00544 0.00000 0.00001 0.00002 -2.05768 D6 3.00719 0.00485 0.00000 -0.00001 -0.00001 3.00719 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-1.031310D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3607 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1942 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1013 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1572 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7633 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9382 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8465 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6949 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3539 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8401 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9362 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.3011 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.3826 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) -171.5854 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -52.3858 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 69.8378 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 69.0 -DE/DX = -0.0098 ! ! D5 D(1,2,3,8) -117.8975 -DE/DX = -0.0054 ! ! D6 D(2,3,4,8) 172.2995 -DE/DX = 0.0049 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407546 RMS(Int)= 0.00217182 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00217178 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217178 Iteration 1 RMS(Cart)= 0.00145117 RMS(Int)= 0.00077315 Iteration 2 RMS(Cart)= 0.00051668 RMS(Int)= 0.00085719 Iteration 3 RMS(Cart)= 0.00018393 RMS(Int)= 0.00092179 Iteration 4 RMS(Cart)= 0.00006547 RMS(Int)= 0.00094816 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095792 Iteration 6 RMS(Cart)= 0.00000830 RMS(Int)= 0.00096144 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00096270 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096315 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037080 -0.062258 0.077002 2 8 0 0.105030 0.249446 1.481237 3 6 0 1.314113 0.097129 2.086523 4 8 0 2.266313 0.792244 1.896260 5 1 0 -0.945805 0.259678 -0.257062 6 1 0 0.810077 0.473464 -0.475932 7 1 0 0.141596 -1.139418 -0.070917 8 1 0 1.272893 -0.670285 2.875388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440018 0.000000 3 C 2.386292 1.360681 0.000000 4 O 3.001558 2.266720 1.194182 0.000000 5 H 1.086878 2.031266 3.259761 3.903604 0.000000 6 H 1.090990 2.092316 2.638533 2.801703 1.782338 7 H 1.092281 2.083137 2.749253 3.480737 1.781729 8 H 3.118957 2.038005 1.101332 2.021031 3.949645 6 7 8 6 H 0.000000 7 H 1.792287 0.000000 8 H 3.571233 3.190711 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.3041492 5.6732143 5.0069750 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3955544815 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004110 0.002507 0.000288 Rot= 0.999999 -0.000372 0.000581 -0.000941 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125444993 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001366513 0.005764379 -0.001267532 2 8 -0.000911899 -0.011122147 -0.001402438 3 6 -0.002978096 0.010850540 0.009259043 4 8 0.002379551 -0.005170006 -0.006289801 5 1 0.000004868 -0.000005623 -0.000010750 6 1 0.000008979 0.000033196 -0.000004416 7 1 -0.000003599 -0.000024218 -0.000058227 8 1 0.000133683 -0.000326120 -0.000225879 ------------------------------------------------------------------- Cartesian Forces: Max 0.011122147 RMS 0.004318898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009820761 RMS 0.002554866 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 71 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03524 0.09865 0.10309 0.15314 Eigenvalues --- 0.15916 0.16599 0.19234 0.23681 0.27649 Eigenvalues --- 0.33533 0.34758 0.34770 0.34867 0.36175 Eigenvalues --- 0.39743 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.74461960D-06 EMin= 1.96970098D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00383337 RMS(Int)= 0.00001355 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72124 -0.00001 0.00000 -0.00028 -0.00028 2.72096 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06167 0.00002 0.00000 0.00012 0.00012 2.06179 R4 2.06411 0.00003 0.00000 0.00016 0.00016 2.06427 R5 2.57131 0.00021 0.00000 0.00068 0.00068 2.57200 R6 2.25668 -0.00011 0.00000 -0.00028 -0.00028 2.25640 R7 2.08121 0.00006 0.00000 0.00014 0.00014 2.08135 A1 1.85280 0.00000 0.00000 -0.00016 -0.00016 1.85264 A2 1.93318 -0.00004 0.00000 -0.00015 -0.00015 1.93302 A3 1.91878 0.00009 0.00000 0.00088 0.00088 1.91966 A4 1.91719 -0.00002 0.00000 -0.00010 -0.00010 1.91709 A5 1.91453 -0.00003 0.00000 -0.00022 -0.00022 1.91431 A6 1.92603 -0.00001 0.00000 -0.00023 -0.00023 1.92581 A7 2.03923 0.00007 0.00000 -0.00054 -0.00054 2.03869 A8 2.18034 0.00002 0.00000 -0.00054 -0.00055 2.17979 A9 1.94268 -0.00009 0.00000 0.00111 0.00109 1.94378 A10 2.15264 0.00063 0.00000 0.00061 0.00060 2.15324 D1 -2.99475 0.00001 0.00000 -0.00714 -0.00714 -3.00189 D2 -0.91431 -0.00003 0.00000 -0.00745 -0.00745 -0.92176 D3 1.21888 -0.00001 0.00000 -0.00725 -0.00724 1.21163 D4 1.22173 -0.00982 0.00000 0.00000 0.00000 1.22173 D5 -2.04803 -0.00507 0.00000 0.01009 0.01010 -2.03794 D6 2.99857 0.00524 0.00000 0.01128 0.01128 3.00985 Item Value Threshold Converged? Maximum Force 0.000395 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.009199 0.001800 NO RMS Displacement 0.003834 0.001200 NO Predicted change in Energy=-4.357781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037380 -0.061770 0.077672 2 8 0 0.104685 0.254313 1.480808 3 6 0 1.312909 0.098775 2.087799 4 8 0 2.267753 0.789501 1.895724 5 1 0 -0.946509 0.256428 -0.257013 6 1 0 0.808658 0.474814 -0.476944 7 1 0 0.144956 -1.139021 -0.067992 8 1 0 1.271465 -0.673040 2.872447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439871 0.000000 3 C 2.386076 1.361041 0.000000 4 O 3.000757 2.266593 1.194037 0.000000 5 H 1.086877 2.031019 3.260056 3.905116 0.000000 6 H 1.091051 2.092126 2.640754 2.803131 1.782323 7 H 1.092364 2.083695 2.746577 3.475866 1.781657 8 H 3.115668 2.039122 1.101404 2.021288 3.946751 6 7 8 6 H 0.000000 7 H 1.792263 0.000000 8 H 3.570740 3.183134 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.2912908 5.6744709 5.0092532 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3988921516 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000031 0.001716 0.000243 Rot= 0.999999 0.000798 0.000190 0.001246 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125449357 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001425571 0.005742865 -0.001363995 2 8 -0.000940872 -0.010922058 -0.000925910 3 6 -0.002779310 0.010030637 0.008179866 4 8 0.002320920 -0.004844529 -0.005885042 5 1 -0.000000316 -0.000000371 0.000000408 6 1 0.000000387 -0.000000132 0.000001467 7 1 -0.000000595 -0.000000285 -0.000000114 8 1 -0.000025784 -0.000006127 -0.000006680 ------------------------------------------------------------------- Cartesian Forces: Max 0.010922058 RMS 0.004065332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009495118 RMS 0.002467225 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 71 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.36D-06 DEPred=-4.36D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-02 DXNew= 8.4853D-01 5.9389D-02 Trust test= 1.00D+00 RLast= 1.98D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03505 0.09862 0.10309 0.15328 Eigenvalues --- 0.15918 0.16599 0.19231 0.23677 0.27666 Eigenvalues --- 0.33534 0.34758 0.34770 0.34866 0.36174 Eigenvalues --- 0.39770 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05699230D-08 EMin= 1.97319570D-03 Quartic linear search produced a step of 0.00041. Iteration 1 RMS(Cart)= 0.00006707 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72096 0.00000 -0.00000 0.00000 0.00000 2.72097 R2 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R3 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 R4 2.06427 0.00000 0.00000 0.00000 0.00000 2.06427 R5 2.57200 -0.00000 0.00000 0.00000 0.00000 2.57200 R6 2.25640 0.00000 -0.00000 0.00000 0.00000 2.25641 R7 2.08135 0.00000 0.00000 0.00001 0.00001 2.08136 A1 1.85264 0.00000 -0.00000 0.00001 0.00001 1.85264 A2 1.93302 -0.00000 -0.00000 -0.00001 -0.00001 1.93301 A3 1.91966 -0.00000 0.00000 -0.00000 -0.00000 1.91965 A4 1.91709 0.00000 -0.00000 0.00001 0.00001 1.91710 A5 1.91431 -0.00000 -0.00000 -0.00000 -0.00000 1.91431 A6 1.92581 0.00000 -0.00000 -0.00000 -0.00000 1.92580 A7 2.03869 -0.00001 -0.00000 -0.00002 -0.00002 2.03867 A8 2.17979 0.00010 -0.00000 -0.00002 -0.00002 2.17977 A9 1.94378 -0.00017 0.00000 -0.00017 -0.00017 1.94361 A10 2.15324 0.00054 0.00000 0.00019 0.00019 2.15342 D1 -3.00189 -0.00000 -0.00000 -0.00001 -0.00002 -3.00191 D2 -0.92176 0.00000 -0.00000 -0.00000 -0.00000 -0.92177 D3 1.21163 0.00000 -0.00000 -0.00001 -0.00002 1.21161 D4 1.22173 -0.00950 0.00000 0.00000 0.00000 1.22173 D5 -2.03794 -0.00525 0.00000 0.00001 0.00002 -2.03792 D6 3.00985 0.00469 0.00000 -0.00001 -0.00001 3.00985 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000225 0.001800 YES RMS Displacement 0.000067 0.001200 YES Predicted change in Energy=-9.435804D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4399 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.361 -DE/DX = 0.0 ! ! R6 R(3,4) 1.194 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1014 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1482 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.754 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9882 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8412 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.682 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3405 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8083 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8927 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.3703 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.3713 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) -171.9959 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -52.813 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 69.4214 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 70.0 -DE/DX = -0.0095 ! ! D5 D(1,2,3,8) -116.7651 -DE/DX = -0.0052 ! ! D6 D(2,3,4,8) 172.452 -DE/DX = 0.0047 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407811 RMS(Int)= 0.00217152 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00217147 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217147 Iteration 1 RMS(Cart)= 0.00145169 RMS(Int)= 0.00077282 Iteration 2 RMS(Cart)= 0.00051672 RMS(Int)= 0.00085682 Iteration 3 RMS(Cart)= 0.00018389 RMS(Int)= 0.00092137 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094770 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095745 Iteration 6 RMS(Cart)= 0.00000829 RMS(Int)= 0.00096097 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00096222 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096267 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036835 -0.062461 0.077544 2 8 0 0.106296 0.257146 1.479779 3 6 0 1.314413 0.098918 2.086288 4 8 0 2.266451 0.796189 1.904153 5 1 0 -0.946163 0.258328 -0.257286 6 1 0 0.809615 0.469884 -0.479063 7 1 0 0.140479 -1.140477 -0.065300 8 1 0 1.273371 -0.677527 2.866385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439874 0.000000 3 C 2.386064 1.361042 0.000000 4 O 3.007486 2.266480 1.194042 0.000000 5 H 1.086877 2.031027 3.260055 3.909221 0.000000 6 H 1.091052 2.092123 2.640732 2.812217 1.782330 7 H 1.092366 2.083696 2.746553 3.485567 1.781657 8 H 3.112067 2.039204 1.101410 2.020875 3.944551 6 7 8 6 H 0.000000 7 H 1.792263 0.000000 8 H 3.567022 3.176877 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.4186106 5.6539233 5.0039389 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3732563341 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004155 0.002508 0.000281 Rot= 0.999999 -0.000372 0.000587 -0.000931 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125192306 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001360122 0.005534706 -0.001250077 2 8 -0.000932563 -0.010653493 -0.001335428 3 6 -0.002878096 0.010377417 0.009007282 4 8 0.002305301 -0.004934646 -0.006117137 5 1 0.000004650 -0.000005916 -0.000010086 6 1 0.000008578 0.000032565 -0.000003909 7 1 -0.000002894 -0.000024799 -0.000058438 8 1 0.000134902 -0.000325834 -0.000232208 ------------------------------------------------------------------- Cartesian Forces: Max 0.010653493 RMS 0.004156165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009475882 RMS 0.002465209 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 72 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03506 0.09862 0.10309 0.15318 Eigenvalues --- 0.15917 0.16599 0.19231 0.23678 0.27667 Eigenvalues --- 0.33534 0.34758 0.34770 0.34866 0.36174 Eigenvalues --- 0.39770 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.93204573D-06 EMin= 1.97320674D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00390077 RMS(Int)= 0.00001392 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72097 -0.00001 0.00000 -0.00028 -0.00028 2.72069 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06179 0.00002 0.00000 0.00011 0.00011 2.06190 R4 2.06427 0.00003 0.00000 0.00016 0.00016 2.06443 R5 2.57200 0.00020 0.00000 0.00066 0.00066 2.57266 R6 2.25641 -0.00011 0.00000 -0.00027 -0.00027 2.25614 R7 2.08136 0.00006 0.00000 0.00014 0.00014 2.08150 A1 1.85264 0.00000 0.00000 -0.00016 -0.00016 1.85248 A2 1.93301 -0.00004 0.00000 -0.00017 -0.00017 1.93285 A3 1.91965 0.00009 0.00000 0.00088 0.00088 1.92053 A4 1.91710 -0.00002 0.00000 -0.00009 -0.00009 1.91701 A5 1.91431 -0.00003 0.00000 -0.00022 -0.00022 1.91409 A6 1.92580 -0.00001 0.00000 -0.00024 -0.00024 1.92557 A7 2.03867 0.00007 0.00000 -0.00059 -0.00059 2.03808 A8 2.17959 0.00001 0.00000 -0.00054 -0.00056 2.17903 A9 1.94389 -0.00008 0.00000 0.00111 0.00109 1.94498 A10 2.15246 0.00060 0.00000 0.00061 0.00059 2.15305 D1 -3.00191 0.00001 0.00000 -0.00727 -0.00727 -3.00918 D2 -0.92177 -0.00003 0.00000 -0.00756 -0.00756 -0.92933 D3 1.21161 -0.00001 0.00000 -0.00738 -0.00738 1.20424 D4 1.23918 -0.00948 0.00000 0.00000 0.00000 1.23918 D5 -2.02827 -0.00488 0.00000 0.01023 0.01023 -2.01804 D6 3.00123 0.00508 0.00000 0.01143 0.01143 3.01266 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009322 0.001800 NO RMS Displacement 0.003901 0.001200 NO Predicted change in Energy=-4.451967D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037152 -0.061964 0.078240 2 8 0 0.105959 0.262079 1.479338 3 6 0 1.313170 0.100567 2.087570 4 8 0 2.267907 0.793402 1.903590 5 1 0 -0.946871 0.255017 -0.257202 6 1 0 0.808192 0.471250 -0.480065 7 1 0 0.143918 -1.140062 -0.062312 8 1 0 1.271869 -0.680289 2.863342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439727 0.000000 3 C 2.385801 1.361393 0.000000 4 O 3.006629 2.266343 1.193898 0.000000 5 H 1.086876 2.030781 3.260306 3.910713 0.000000 6 H 1.091111 2.091923 2.642944 2.813602 1.782322 7 H 1.092451 2.084256 2.743775 3.480572 1.781586 8 H 3.108641 2.040311 1.101483 2.021134 3.941497 6 7 8 6 H 0.000000 7 H 1.792234 0.000000 8 H 3.566428 3.169087 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.4048997 5.6553459 5.0063687 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3773022084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000019 0.001738 0.000244 Rot= 0.999999 0.000808 0.000193 0.001264 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125196764 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001416096 0.005509094 -0.001345676 2 8 -0.000965412 -0.010450974 -0.000858836 3 6 -0.002670344 0.009556838 0.007912695 4 8 0.002245466 -0.004608295 -0.005703326 5 1 -0.000000301 -0.000000351 0.000000339 6 1 0.000000383 -0.000000072 0.000001500 7 1 -0.000000570 -0.000000259 -0.000000043 8 1 -0.000025318 -0.000005982 -0.000006653 ------------------------------------------------------------------- Cartesian Forces: Max 0.010450974 RMS 0.003899469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009143363 RMS 0.002375642 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 72 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0256D-02 Trust test= 1.00D+00 RLast= 2.01D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03488 0.09858 0.10310 0.15331 Eigenvalues --- 0.15919 0.16599 0.19228 0.23673 0.27685 Eigenvalues --- 0.33535 0.34758 0.34770 0.34866 0.36173 Eigenvalues --- 0.39797 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02064597D-08 EMin= 1.97672450D-03 Quartic linear search produced a step of 0.00044. Iteration 1 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72069 0.00000 -0.00000 0.00000 0.00000 2.72069 R2 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R3 2.06190 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R4 2.06443 0.00000 0.00000 0.00000 0.00000 2.06444 R5 2.57266 -0.00000 0.00000 0.00000 0.00000 2.57266 R6 2.25614 0.00000 -0.00000 0.00000 0.00000 2.25614 R7 2.08150 0.00000 0.00000 0.00001 0.00001 2.08151 A1 1.85248 0.00000 -0.00000 0.00001 0.00001 1.85249 A2 1.93285 -0.00000 -0.00000 -0.00001 -0.00001 1.93284 A3 1.92053 -0.00000 0.00000 -0.00000 -0.00000 1.92053 A4 1.91701 0.00000 -0.00000 0.00001 0.00001 1.91702 A5 1.91409 -0.00000 -0.00000 -0.00000 -0.00000 1.91408 A6 1.92557 0.00000 -0.00000 -0.00000 -0.00000 1.92556 A7 2.03808 -0.00001 -0.00000 -0.00002 -0.00002 2.03806 A8 2.17903 0.00009 -0.00000 -0.00001 -0.00001 2.17902 A9 1.94498 -0.00017 0.00000 -0.00017 -0.00017 1.94481 A10 2.15305 0.00051 0.00000 0.00018 0.00018 2.15324 D1 -3.00918 -0.00000 -0.00000 -0.00001 -0.00001 -3.00919 D2 -0.92933 0.00000 -0.00000 0.00000 0.00000 -0.92933 D3 1.20424 0.00000 -0.00000 -0.00001 -0.00001 1.20423 D4 1.23918 -0.00914 0.00000 0.00000 0.00000 1.23918 D5 -2.01804 -0.00505 0.00000 0.00001 0.00002 -2.01802 D6 3.01266 0.00452 0.00001 -0.00001 -0.00000 3.01265 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-8.667523D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4397 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3614 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1939 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1015 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1395 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.744 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0384 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8367 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6691 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3268 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7733 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8493 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4393 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.3608 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) -172.4133 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -53.2465 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 68.9978 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 71.0 -DE/DX = -0.0091 ! ! D5 D(1,2,3,8) -115.6253 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 172.6126 -DE/DX = 0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408075 RMS(Int)= 0.00217122 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00217117 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217117 Iteration 1 RMS(Cart)= 0.00145221 RMS(Int)= 0.00077250 Iteration 2 RMS(Cart)= 0.00051676 RMS(Int)= 0.00085645 Iteration 3 RMS(Cart)= 0.00018386 RMS(Int)= 0.00092096 Iteration 4 RMS(Cart)= 0.00006541 RMS(Int)= 0.00094726 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095699 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00096050 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00096176 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096220 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036602 -0.062655 0.078114 2 8 0 0.107597 0.264898 1.478290 3 6 0 1.314689 0.100721 2.086045 4 8 0 2.266595 0.800020 1.912089 5 1 0 -0.946541 0.256904 -0.257463 6 1 0 0.809120 0.466320 -0.482176 7 1 0 0.139447 -1.141501 -0.059617 8 1 0 1.273789 -0.684707 2.857218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439730 0.000000 3 C 2.385788 1.361393 0.000000 4 O 3.013394 2.266233 1.193904 0.000000 5 H 1.086876 2.030790 3.260304 3.914866 0.000000 6 H 1.091111 2.091920 2.642918 2.822781 1.782329 7 H 1.092453 2.084257 2.743751 3.490256 1.781586 8 H 3.104996 2.040391 1.101489 2.020729 3.939256 6 7 8 6 H 0.000000 7 H 1.792234 0.000000 8 H 3.562630 3.162803 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.5347590 5.6347876 5.0010013 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3516449929 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004199 0.002509 0.000274 Rot= 0.999999 -0.000371 0.000593 -0.000920 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124949384 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001348390 0.005297353 -0.001228243 2 8 -0.000946890 -0.010172656 -0.001268734 3 6 -0.002775034 0.009896694 0.008738658 4 8 0.002227093 -0.004696441 -0.005931789 5 1 0.000004452 -0.000006200 -0.000009462 6 1 0.000008145 0.000031935 -0.000003381 7 1 -0.000002201 -0.000025365 -0.000058529 8 1 0.000136045 -0.000325320 -0.000238521 ------------------------------------------------------------------- Cartesian Forces: Max 0.010172656 RMS 0.003988403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009116738 RMS 0.002371878 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 73 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03489 0.09859 0.10310 0.15321 Eigenvalues --- 0.15919 0.16599 0.19228 0.23674 0.27686 Eigenvalues --- 0.33535 0.34758 0.34770 0.34866 0.36173 Eigenvalues --- 0.39797 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.11504922D-06 EMin= 1.97673638D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396509 RMS(Int)= 0.00001428 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72070 -0.00001 0.00000 -0.00028 -0.00028 2.72042 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05390 R3 2.06190 0.00002 0.00000 0.00011 0.00011 2.06201 R4 2.06444 0.00003 0.00000 0.00016 0.00016 2.06460 R5 2.57266 0.00019 0.00000 0.00064 0.00064 2.57330 R6 2.25615 -0.00011 0.00000 -0.00027 -0.00027 2.25588 R7 2.08151 0.00006 0.00000 0.00014 0.00014 2.08165 A1 1.85249 0.00000 0.00000 -0.00016 -0.00016 1.85234 A2 1.93284 -0.00004 0.00000 -0.00018 -0.00018 1.93266 A3 1.92053 0.00009 0.00000 0.00088 0.00088 1.92141 A4 1.91702 -0.00002 0.00000 -0.00007 -0.00007 1.91695 A5 1.91408 -0.00003 0.00000 -0.00022 -0.00022 1.91386 A6 1.92556 -0.00001 0.00000 -0.00024 -0.00024 1.92532 A7 2.03806 0.00006 0.00000 -0.00064 -0.00064 2.03741 A8 2.17883 0.00000 0.00000 -0.00054 -0.00056 2.17828 A9 1.94509 -0.00007 0.00000 0.00110 0.00108 1.94618 A10 2.15229 0.00057 0.00000 0.00061 0.00059 2.15288 D1 -3.00919 0.00001 0.00000 -0.00739 -0.00739 -3.01658 D2 -0.92933 -0.00003 0.00000 -0.00767 -0.00767 -0.93699 D3 1.20423 -0.00001 0.00000 -0.00750 -0.00750 1.19673 D4 1.25664 -0.00912 0.00000 0.00000 0.00000 1.25664 D5 -2.00838 -0.00467 0.00000 0.01036 0.01036 -1.99802 D6 3.00403 0.00490 0.00000 0.01157 0.01157 3.01560 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009436 0.001800 NO RMS Displacement 0.003965 0.001200 NO Predicted change in Energy=-4.544007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036937 -0.062149 0.078836 2 8 0 0.107268 0.269891 1.477837 3 6 0 1.313407 0.102372 2.087330 4 8 0 2.268063 0.797196 1.911499 5 1 0 -0.947249 0.253538 -0.257343 6 1 0 0.807697 0.467696 -0.483164 7 1 0 0.142960 -1.141069 -0.056565 8 1 0 1.272215 -0.687474 2.854069 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439584 0.000000 3 C 2.385476 1.361733 0.000000 4 O 3.012482 2.266087 1.193760 0.000000 5 H 1.086875 2.030548 3.260508 3.916334 0.000000 6 H 1.091169 2.091710 2.645117 2.824119 1.782328 7 H 1.092540 2.084820 2.740872 3.485142 1.781515 8 H 3.101429 2.041486 1.101563 2.020988 3.936040 6 7 8 6 H 0.000000 7 H 1.792202 0.000000 8 H 3.561926 3.154799 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.5201783 5.6363772 5.0035843 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3564137705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000007 0.001758 0.000245 Rot= 0.999999 0.000817 0.000195 0.001280 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124953934 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001401103 0.005267748 -0.001322785 2 8 -0.000983656 -0.009967853 -0.000792653 3 6 -0.002558230 0.009076000 0.007629288 4 8 0.002166013 -0.004369497 -0.005509085 5 1 -0.000000275 -0.000000334 0.000000282 6 1 0.000000377 -0.000000021 0.000001532 7 1 -0.000000544 -0.000000225 0.000000033 8 1 -0.000024788 -0.000005817 -0.000006611 ------------------------------------------------------------------- Cartesian Forces: Max 0.009967853 RMS 0.003728690 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008777517 RMS 0.002280418 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 73 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.55D-06 DEPred=-4.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1077D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03471 0.09855 0.10311 0.15334 Eigenvalues --- 0.15921 0.16598 0.19226 0.23670 0.27705 Eigenvalues --- 0.33536 0.34758 0.34770 0.34866 0.36173 Eigenvalues --- 0.39824 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98023206D-03 Quartic linear search produced a step of 0.00047. Iteration 1 RMS(Cart)= 0.00006436 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72042 0.00000 -0.00000 0.00000 0.00000 2.72042 R2 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R3 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 R4 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R5 2.57330 -0.00000 0.00000 -0.00000 0.00000 2.57330 R6 2.25588 0.00000 -0.00000 0.00000 0.00000 2.25588 R7 2.08165 0.00000 0.00000 0.00001 0.00001 2.08166 A1 1.85234 0.00000 -0.00000 0.00001 0.00001 1.85235 A2 1.93266 -0.00000 -0.00000 -0.00001 -0.00001 1.93265 A3 1.92141 -0.00000 0.00000 -0.00001 -0.00000 1.92140 A4 1.91695 0.00000 -0.00000 0.00001 0.00001 1.91696 A5 1.91386 -0.00000 -0.00000 -0.00000 -0.00000 1.91386 A6 1.92532 0.00000 -0.00000 -0.00000 -0.00000 1.92532 A7 2.03741 -0.00001 -0.00000 -0.00002 -0.00002 2.03739 A8 2.17828 0.00009 -0.00000 -0.00001 -0.00001 2.17826 A9 1.94618 -0.00016 0.00000 -0.00017 -0.00017 1.94601 A10 2.15288 0.00048 0.00000 0.00018 0.00018 2.15306 D1 -3.01658 0.00000 -0.00000 -0.00000 -0.00001 -3.01659 D2 -0.93699 0.00000 -0.00000 0.00001 0.00001 -0.93699 D3 1.19673 0.00000 -0.00000 -0.00000 -0.00001 1.19672 D4 1.25664 -0.00878 0.00000 0.00000 0.00000 1.25664 D5 -1.99802 -0.00485 0.00000 0.00001 0.00002 -1.99800 D6 3.01560 0.00434 0.00001 -0.00001 -0.00000 3.01560 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000210 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-7.922408D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4396 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3617 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1938 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1016 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.131 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7332 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0886 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.833 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6561 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3128 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7352 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8061 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5077 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.351 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) -172.8373 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -53.6858 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 68.5676 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 72.0 -DE/DX = -0.0088 ! ! D5 D(1,2,3,8) -114.4781 -DE/DX = -0.0048 ! ! D6 D(2,3,4,8) 172.7811 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408338 RMS(Int)= 0.00217093 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00217088 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217088 Iteration 1 RMS(Cart)= 0.00145275 RMS(Int)= 0.00077220 Iteration 2 RMS(Cart)= 0.00051681 RMS(Int)= 0.00085610 Iteration 3 RMS(Cart)= 0.00018383 RMS(Int)= 0.00092055 Iteration 4 RMS(Cart)= 0.00006538 RMS(Int)= 0.00094683 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095655 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00096005 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00096131 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096175 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036381 -0.062842 0.078713 2 8 0 0.108932 0.272696 1.476769 3 6 0 1.314940 0.102536 2.085791 4 8 0 2.266740 0.803742 1.920068 5 1 0 -0.946936 0.255412 -0.257592 6 1 0 0.808594 0.462767 -0.485267 7 1 0 0.138496 -1.142491 -0.053868 8 1 0 1.274149 -0.691821 2.847885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439586 0.000000 3 C 2.385462 1.361734 0.000000 4 O 3.019281 2.265979 1.193766 0.000000 5 H 1.086875 2.030557 3.260506 3.920533 0.000000 6 H 1.091170 2.091707 2.645088 2.833388 1.782335 7 H 1.092542 2.084820 2.740849 3.494806 1.781515 8 H 3.097741 2.041564 1.101569 2.020592 3.933758 6 7 8 6 H 0.000000 7 H 1.792202 0.000000 8 H 3.558049 3.148489 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6526023 5.6158134 4.9981640 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3307409704 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004243 0.002510 0.000266 Rot= 0.999999 -0.000370 0.000600 -0.000910 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124716597 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001331155 0.005052816 -0.001201921 2 8 -0.000954608 -0.009680675 -0.001202652 3 6 -0.002669102 0.009409394 0.008453634 4 8 0.002145012 -0.004455874 -0.005734029 5 1 0.000004264 -0.000006473 -0.000008882 6 1 0.000007687 0.000031304 -0.000002843 7 1 -0.000001521 -0.000025920 -0.000058503 8 1 0.000137113 -0.000324573 -0.000244804 ------------------------------------------------------------------- Cartesian Forces: Max 0.009680675 RMS 0.003815919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008743827 RMS 0.002275005 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 74 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03471 0.09855 0.10311 0.15324 Eigenvalues --- 0.15920 0.16598 0.19226 0.23671 0.27706 Eigenvalues --- 0.33536 0.34758 0.34770 0.34866 0.36173 Eigenvalues --- 0.39824 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.29294314D-06 EMin= 1.98024477D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402647 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00001563 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72042 -0.00001 0.00000 -0.00028 -0.00028 2.72015 R2 2.05390 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R3 2.06201 0.00002 0.00000 0.00011 0.00011 2.06212 R4 2.06460 0.00003 0.00000 0.00017 0.00017 2.06477 R5 2.57330 0.00019 0.00000 0.00062 0.00062 2.57393 R6 2.25589 -0.00011 0.00000 -0.00027 -0.00027 2.25562 R7 2.08166 0.00006 0.00000 0.00014 0.00014 2.08181 A1 1.85234 0.00000 0.00000 -0.00015 -0.00015 1.85219 A2 1.93265 -0.00004 0.00000 -0.00019 -0.00019 1.93246 A3 1.92140 0.00009 0.00000 0.00088 0.00088 1.92228 A4 1.91696 -0.00002 0.00000 -0.00006 -0.00006 1.91690 A5 1.91386 -0.00003 0.00000 -0.00023 -0.00023 1.91363 A6 1.92532 -0.00001 0.00000 -0.00025 -0.00025 1.92507 A7 2.03739 0.00006 0.00000 -0.00070 -0.00070 2.03669 A8 2.17809 -0.00000 0.00000 -0.00054 -0.00056 2.17753 A9 1.94628 -0.00006 0.00000 0.00109 0.00108 1.94736 A10 2.15213 0.00054 0.00000 0.00061 0.00059 2.15272 D1 -3.01659 0.00001 0.00000 -0.00749 -0.00749 -3.02408 D2 -0.93699 -0.00003 0.00000 -0.00776 -0.00776 -0.94475 D3 1.19672 -0.00001 0.00000 -0.00761 -0.00761 1.18912 D4 1.27409 -0.00874 0.00000 0.00000 0.00000 1.27409 D5 -1.98836 -0.00446 0.00000 0.01049 0.01049 -1.97787 D6 3.00697 0.00472 0.00000 0.01170 0.01170 3.01867 Item Value Threshold Converged? Maximum Force 0.000405 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009541 0.001800 NO RMS Displacement 0.004027 0.001200 NO Predicted change in Energy=-4.633556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036734 -0.062327 0.079461 2 8 0 0.108611 0.277744 1.476306 3 6 0 1.313620 0.104189 2.087081 4 8 0 2.268218 0.800884 1.919453 5 1 0 -0.947642 0.251994 -0.257438 6 1 0 0.807175 0.464150 -0.486238 7 1 0 0.142078 -1.142043 -0.050752 8 1 0 1.272504 -0.694593 2.844627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439441 0.000000 3 C 2.385100 1.362063 0.000000 4 O 3.018315 2.265824 1.193624 0.000000 5 H 1.086874 2.030320 3.260662 3.921975 0.000000 6 H 1.091225 2.091487 2.647268 2.834676 1.782341 7 H 1.092630 2.085383 2.737871 3.489577 1.781445 8 H 3.094031 2.042643 1.101644 2.020852 3.930379 6 7 8 6 H 0.000000 7 H 1.792166 0.000000 8 H 3.557229 3.140270 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6371396 5.6175700 5.0009010 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3362447918 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000006 0.001777 0.000247 Rot= 0.999999 0.000825 0.000197 0.001295 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124721236 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001380434 0.005019348 -0.001295199 2 8 -0.000995348 -0.009473763 -0.000727658 3 6 -0.002443187 0.008589172 0.007330112 4 8 0.002082667 -0.004128616 -0.005302617 5 1 -0.000000232 -0.000000325 0.000000231 6 1 0.000000370 0.000000022 0.000001555 7 1 -0.000000516 -0.000000189 0.000000107 8 1 -0.000024188 -0.000005648 -0.000006530 ------------------------------------------------------------------- Cartesian Forces: Max 0.009473763 RMS 0.003553310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008398107 RMS 0.002181689 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 74 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.64D-06 DEPred=-4.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 8.4853D-01 6.1850D-02 Trust test= 1.00D+00 RLast= 2.06D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03454 0.09852 0.10311 0.15337 Eigenvalues --- 0.15923 0.16598 0.19223 0.23667 0.27725 Eigenvalues --- 0.33537 0.34758 0.34771 0.34865 0.36172 Eigenvalues --- 0.39851 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98370470D-03 Quartic linear search produced a step of 0.00050. Iteration 1 RMS(Cart)= 0.00006293 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72015 0.00000 -0.00000 0.00001 0.00000 2.72015 R2 2.05389 -0.00000 -0.00000 -0.00000 -0.00000 2.05389 R3 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R4 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 R5 2.57393 -0.00000 0.00000 -0.00000 -0.00000 2.57393 R6 2.25562 0.00000 -0.00000 0.00000 0.00000 2.25563 R7 2.08181 0.00000 0.00000 0.00001 0.00001 2.08181 A1 1.85219 0.00000 -0.00000 0.00001 0.00001 1.85221 A2 1.93246 -0.00000 -0.00000 -0.00001 -0.00001 1.93245 A3 1.92228 -0.00000 0.00000 -0.00001 -0.00001 1.92228 A4 1.91690 0.00000 -0.00000 0.00001 0.00001 1.91691 A5 1.91363 -0.00000 -0.00000 -0.00000 -0.00000 1.91363 A6 1.92507 0.00000 -0.00000 -0.00000 -0.00000 1.92507 A7 2.03669 -0.00001 -0.00000 -0.00002 -0.00002 2.03667 A8 2.17753 0.00008 -0.00000 -0.00001 -0.00001 2.17752 A9 1.94736 -0.00015 0.00000 -0.00016 -0.00016 1.94720 A10 2.15272 0.00045 0.00000 0.00017 0.00017 2.15290 D1 -3.02408 0.00000 -0.00000 0.00000 -0.00000 -3.02408 D2 -0.94475 0.00000 -0.00000 0.00001 0.00001 -0.94474 D3 1.18912 0.00000 -0.00000 0.00000 -0.00000 1.18911 D4 1.27409 -0.00840 0.00000 0.00000 0.00000 1.27409 D5 -1.97787 -0.00464 0.00001 0.00001 0.00002 -1.97785 D6 3.01867 0.00415 0.00001 -0.00001 -0.00000 3.01867 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-7.161262D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4394 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3621 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1936 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1016 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1229 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7217 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1387 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8301 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6431 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2985 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6938 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7631 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5755 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.342 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) -173.2671 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -54.1301 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 68.1314 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 73.0 -DE/DX = -0.0084 ! ! D5 D(1,2,3,8) -113.3238 -DE/DX = -0.0046 ! ! D6 D(2,3,4,8) 172.9572 -DE/DX = 0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408600 RMS(Int)= 0.00217064 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00217060 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217060 Iteration 1 RMS(Cart)= 0.00145329 RMS(Int)= 0.00077190 Iteration 2 RMS(Cart)= 0.00051687 RMS(Int)= 0.00085577 Iteration 3 RMS(Cart)= 0.00018380 RMS(Int)= 0.00092017 Iteration 4 RMS(Cart)= 0.00006536 RMS(Int)= 0.00094641 Iteration 5 RMS(Cart)= 0.00002324 RMS(Int)= 0.00095612 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095962 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00096087 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096131 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036172 -0.063020 0.079341 2 8 0 0.110302 0.280535 1.475218 3 6 0 1.315168 0.104364 2.085527 4 8 0 2.266884 0.807360 1.928089 5 1 0 -0.947345 0.253856 -0.257673 6 1 0 0.808042 0.459222 -0.488333 7 1 0 0.137620 -1.143447 -0.048052 8 1 0 1.274454 -0.698869 2.838383 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439444 0.000000 3 C 2.385085 1.362063 0.000000 4 O 3.025146 2.265719 1.193630 0.000000 5 H 1.086874 2.030330 3.260659 3.926218 0.000000 6 H 1.091226 2.091483 2.647235 2.844032 1.782348 7 H 1.092631 2.085383 2.737848 3.499221 1.781446 8 H 3.090301 2.042719 1.101650 2.020464 3.928058 6 7 8 6 H 0.000000 7 H 1.792166 0.000000 8 H 3.553274 3.133936 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.7721523 5.5970060 4.9954283 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3105620730 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004287 0.002510 0.000257 Rot= 0.999999 -0.000369 0.000606 -0.000899 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124494301 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001308263 0.004801597 -0.001171036 2 8 -0.000955447 -0.009178629 -0.001137487 3 6 -0.002560452 0.008916563 0.008152771 4 8 0.002059109 -0.004213454 -0.005524180 5 1 0.000004069 -0.000006724 -0.000008353 6 1 0.000007204 0.000030679 -0.000002295 7 1 -0.000000851 -0.000026458 -0.000058358 8 1 0.000138106 -0.000323574 -0.000251062 ------------------------------------------------------------------- Cartesian Forces: Max 0.009178629 RMS 0.003639040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008357700 RMS 0.002174736 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 75 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03455 0.09852 0.10311 0.15327 Eigenvalues --- 0.15922 0.16598 0.19223 0.23668 0.27726 Eigenvalues --- 0.33537 0.34758 0.34771 0.34865 0.36172 Eigenvalues --- 0.39851 0.918721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.46517475D-06 EMin= 1.98371820D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408541 RMS(Int)= 0.00001496 Iteration 2 RMS(Cart)= 0.00001599 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72015 -0.00001 0.00000 -0.00027 -0.00027 2.71988 R2 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R3 2.06212 0.00002 0.00000 0.00010 0.00010 2.06222 R4 2.06477 0.00003 0.00000 0.00017 0.00017 2.06494 R5 2.57393 0.00018 0.00000 0.00060 0.00060 2.57453 R6 2.25563 -0.00011 0.00000 -0.00026 -0.00026 2.25537 R7 2.08182 0.00006 0.00000 0.00014 0.00014 2.08196 A1 1.85220 0.00000 0.00000 -0.00014 -0.00014 1.85206 A2 1.93245 -0.00004 0.00000 -0.00021 -0.00021 1.93224 A3 1.92228 0.00009 0.00000 0.00088 0.00088 1.92315 A4 1.91691 -0.00001 0.00000 -0.00005 -0.00005 1.91686 A5 1.91363 -0.00003 0.00000 -0.00023 -0.00023 1.91341 A6 1.92507 -0.00001 0.00000 -0.00025 -0.00025 1.92482 A7 2.03667 0.00006 0.00000 -0.00076 -0.00076 2.03591 A8 2.17734 -0.00001 0.00000 -0.00054 -0.00056 2.17678 A9 1.94747 -0.00006 0.00000 0.00108 0.00106 1.94853 A10 2.15199 0.00051 0.00000 0.00061 0.00059 2.15258 D1 -3.02408 0.00000 0.00000 -0.00759 -0.00759 -3.03168 D2 -0.94474 -0.00003 0.00000 -0.00785 -0.00785 -0.95259 D3 1.18911 -0.00001 0.00000 -0.00771 -0.00771 1.18141 D4 1.29154 -0.00836 0.00000 0.00000 0.00000 1.29154 D5 -1.96822 -0.00424 0.00000 0.01061 0.01061 -1.95761 D6 3.01005 0.00454 0.00000 0.01183 0.01183 3.02188 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009637 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-4.720331D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036543 -0.062498 0.080116 2 8 0 0.109989 0.285635 1.474744 3 6 0 1.313809 0.106019 2.086819 4 8 0 2.268368 0.804473 1.927451 5 1 0 -0.948047 0.250390 -0.257485 6 1 0 0.806628 0.460609 -0.489286 7 1 0 0.141268 -1.142984 -0.044874 8 1 0 1.272739 -0.701643 2.835015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439298 0.000000 3 C 2.384672 1.362380 0.000000 4 O 3.024124 2.265555 1.193490 0.000000 5 H 1.086872 2.030099 3.260766 3.927631 0.000000 6 H 1.091280 2.091253 2.649393 2.845267 1.782361 7 H 1.092721 2.085946 2.734772 3.493882 1.781376 8 H 3.086447 2.043781 1.101727 2.020726 3.924514 6 7 8 6 H 0.000000 7 H 1.792127 0.000000 8 H 3.552332 3.125503 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.7557998 5.5989291 4.9983195 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3168113144 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000019 0.001794 0.000249 Rot= 0.999999 0.000832 0.000200 0.001308 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124499027 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001353984 0.004764435 -0.001262834 2 8 -0.001000262 -0.008969813 -0.000664123 3 6 -0.002325377 0.008097443 0.007015730 4 8 0.001995492 -0.003886172 -0.005084261 5 1 -0.000000203 -0.000000313 0.000000178 6 1 0.000000370 0.000000056 0.000001560 7 1 -0.000000489 -0.000000161 0.000000174 8 1 -0.000023514 -0.000005474 -0.000006423 ------------------------------------------------------------------- Cartesian Forces: Max 0.008969813 RMS 0.003373661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008005700 RMS 0.002079604 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 75 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.73D-06 DEPred=-4.72D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2582D-02 Trust test= 1.00D+00 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.03437 0.09849 0.10312 0.15340 Eigenvalues --- 0.15924 0.16598 0.19220 0.23663 0.27746 Eigenvalues --- 0.33537 0.34758 0.34771 0.34865 0.36171 Eigenvalues --- 0.39877 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98718172D-03 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00006119 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71988 0.00000 -0.00000 0.00001 0.00001 2.71988 R2 2.05389 -0.00000 -0.00000 -0.00000 -0.00000 2.05389 R3 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R4 2.06494 0.00000 0.00000 0.00000 0.00000 2.06495 R5 2.57453 -0.00000 0.00000 -0.00000 -0.00000 2.57453 R6 2.25537 0.00000 -0.00000 0.00000 0.00000 2.25537 R7 2.08196 0.00000 0.00000 0.00001 0.00001 2.08197 A1 1.85206 0.00000 -0.00000 0.00001 0.00001 1.85207 A2 1.93224 -0.00000 -0.00000 -0.00001 -0.00001 1.93223 A3 1.92315 -0.00000 0.00000 -0.00001 -0.00001 1.92315 A4 1.91686 0.00000 -0.00000 0.00001 0.00001 1.91687 A5 1.91341 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A6 1.92482 0.00000 -0.00000 -0.00000 -0.00000 1.92481 A7 2.03591 -0.00001 -0.00000 -0.00002 -0.00002 2.03589 A8 2.17678 0.00008 -0.00000 -0.00001 -0.00001 2.17677 A9 1.94853 -0.00014 0.00000 -0.00016 -0.00016 1.94837 A10 2.15258 0.00042 0.00000 0.00017 0.00017 2.15275 D1 -3.03168 0.00000 -0.00000 0.00001 0.00001 -3.03167 D2 -0.95259 0.00000 -0.00000 0.00002 0.00002 -0.95257 D3 1.18141 0.00000 -0.00000 0.00001 0.00001 1.18141 D4 1.29154 -0.00801 0.00000 0.00000 0.00000 1.29154 D5 -1.95761 -0.00442 0.00001 0.00001 0.00002 -1.95759 D6 3.02188 0.00396 0.00001 -0.00001 0.00000 3.02188 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000190 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-6.670003D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4393 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3624 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1935 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1017 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1153 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.7093 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1886 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8279 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.63 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6491 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7205 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.6425 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3337 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) -173.7023 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -54.5791 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 67.6896 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 74.0 -DE/DX = -0.008 ! ! D5 D(1,2,3,8) -112.1626 -DE/DX = -0.0044 ! ! D6 D(2,3,4,8) 173.1408 -DE/DX = 0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408861 RMS(Int)= 0.00217037 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00217032 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217032 Iteration 1 RMS(Cart)= 0.00145384 RMS(Int)= 0.00077161 Iteration 2 RMS(Cart)= 0.00051694 RMS(Int)= 0.00085544 Iteration 3 RMS(Cart)= 0.00018378 RMS(Int)= 0.00091979 Iteration 4 RMS(Cart)= 0.00006533 RMS(Int)= 0.00094601 Iteration 5 RMS(Cart)= 0.00002322 RMS(Int)= 0.00095571 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095920 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00096045 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096089 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035975 -0.063192 0.079998 2 8 0 0.111706 0.288410 1.473636 3 6 0 1.315371 0.106204 2.085251 4 8 0 2.267021 0.810877 1.936155 5 1 0 -0.947767 0.252241 -0.257707 6 1 0 0.807468 0.455680 -0.491372 7 1 0 0.136816 -1.144372 -0.042172 8 1 0 1.274707 -0.705848 2.828711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439301 0.000000 3 C 2.384657 1.362380 0.000000 4 O 3.030987 2.265453 1.193496 0.000000 5 H 1.086873 2.030109 3.260763 3.931916 0.000000 6 H 1.091280 2.091249 2.649356 2.854706 1.782368 7 H 1.092723 2.085946 2.734750 3.503505 1.781376 8 H 3.082676 2.043856 1.101732 2.020347 3.922156 6 7 8 6 H 0.000000 7 H 1.792127 0.000000 8 H 3.548297 3.119146 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.8934248 5.5783697 4.9927946 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2911236317 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004329 0.002508 0.000248 Rot= 0.999999 -0.000369 0.000612 -0.000888 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124282837 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001279551 0.004544225 -0.001135546 2 8 -0.000949172 -0.008667646 -0.001073550 3 6 -0.002449245 0.008419259 0.007836676 4 8 0.001969459 -0.003969690 -0.005302607 5 1 0.000003882 -0.000006953 -0.000007873 6 1 0.000006688 0.000030072 -0.000001727 7 1 -0.000000187 -0.000026962 -0.000058086 8 1 0.000139024 -0.000322306 -0.000257287 ------------------------------------------------------------------- Cartesian Forces: Max 0.008667646 RMS 0.003458106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007958956 RMS 0.002071232 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 76 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.03438 0.09849 0.10312 0.15331 Eigenvalues --- 0.15924 0.16598 0.19220 0.23664 0.27747 Eigenvalues --- 0.33537 0.34758 0.34771 0.34865 0.36171 Eigenvalues --- 0.39878 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.63119198D-06 EMin= 1.98719600D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00414232 RMS(Int)= 0.00001529 Iteration 2 RMS(Cart)= 0.00001633 RMS(Int)= 0.00000631 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000631 Iteration 1 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71989 -0.00001 0.00000 -0.00027 -0.00027 2.71961 R2 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R3 2.06222 0.00002 0.00000 0.00010 0.00010 2.06232 R4 2.06495 0.00003 0.00000 0.00017 0.00017 2.06512 R5 2.57453 0.00017 0.00000 0.00058 0.00058 2.57510 R6 2.25538 -0.00011 0.00000 -0.00026 -0.00026 2.25512 R7 2.08197 0.00006 0.00000 0.00015 0.00015 2.08212 A1 1.85207 0.00000 0.00000 -0.00013 -0.00013 1.85194 A2 1.93223 -0.00004 0.00000 -0.00022 -0.00022 1.93201 A3 1.92315 0.00009 0.00000 0.00087 0.00087 1.92402 A4 1.91687 -0.00001 0.00000 -0.00003 -0.00003 1.91683 A5 1.91340 -0.00003 0.00000 -0.00023 -0.00023 1.91318 A6 1.92481 -0.00001 0.00000 -0.00026 -0.00026 1.92456 A7 2.03589 0.00005 0.00000 -0.00081 -0.00081 2.03507 A8 2.17660 -0.00002 0.00000 -0.00054 -0.00056 2.17605 A9 1.94863 -0.00005 0.00000 0.00107 0.00105 1.94968 A10 2.15186 0.00048 0.00000 0.00060 0.00058 2.15245 D1 -3.03167 0.00000 0.00000 -0.00769 -0.00769 -3.03936 D2 -0.95257 -0.00003 0.00000 -0.00792 -0.00792 -0.96049 D3 1.18141 -0.00002 0.00000 -0.00780 -0.00780 1.17361 D4 1.30900 -0.00796 0.00000 0.00000 0.00000 1.30900 D5 -1.94796 -0.00402 0.00000 0.01073 0.01073 -1.93722 D6 3.01325 0.00434 0.00000 0.01196 0.01196 3.02521 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009727 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-4.804053D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036364 -0.062664 0.080800 2 8 0 0.111402 0.293557 1.473153 3 6 0 1.313974 0.107859 2.086544 4 8 0 2.268511 0.807964 1.935494 5 1 0 -0.948464 0.248730 -0.257485 6 1 0 0.806062 0.457069 -0.492305 7 1 0 0.140525 -1.143893 -0.038931 8 1 0 1.272923 -0.708623 2.825230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439157 0.000000 3 C 2.384192 1.362685 0.000000 4 O 3.029911 2.265280 1.193358 0.000000 5 H 1.086871 2.029886 3.260819 3.933297 0.000000 6 H 1.091332 2.091008 2.651487 2.855887 1.782388 7 H 1.092813 2.086506 2.731576 3.498060 1.781308 8 H 3.078675 2.044898 1.101810 2.020609 3.918446 6 7 8 6 H 0.000000 7 H 1.792084 0.000000 8 H 3.547229 3.110498 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.8761801 5.5804581 4.9958395 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2981265025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000032 0.001810 0.000251 Rot= 0.999999 0.000838 0.000202 0.001320 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124287647 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001321630 0.004503564 -0.001225670 2 8 -0.000998188 -0.008457148 -0.000602336 3 6 -0.002204937 0.007601907 0.006686789 4 8 0.001904544 -0.003642696 -0.004854404 5 1 -0.000000188 -0.000000297 0.000000130 6 1 0.000000370 0.000000084 0.000001558 7 1 -0.000000462 -0.000000133 0.000000241 8 1 -0.000022770 -0.000005281 -0.000006309 ------------------------------------------------------------------- Cartesian Forces: Max 0.008457148 RMS 0.003190088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007600915 RMS 0.001974322 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 76 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.81D-06 DEPred=-4.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3273D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.03421 0.09846 0.10312 0.15343 Eigenvalues --- 0.15926 0.16598 0.19218 0.23660 0.27767 Eigenvalues --- 0.33538 0.34758 0.34771 0.34865 0.36170 Eigenvalues --- 0.39904 0.918741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99066725D-03 Quartic linear search produced a step of 0.00052. Iteration 1 RMS(Cart)= 0.00005950 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71961 0.00000 -0.00000 0.00001 0.00001 2.71962 R2 2.05389 -0.00000 -0.00000 -0.00000 -0.00000 2.05389 R3 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 R4 2.06512 0.00000 0.00000 0.00000 0.00000 2.06512 R5 2.57510 -0.00000 0.00000 -0.00000 -0.00000 2.57510 R6 2.25512 0.00000 -0.00000 0.00000 0.00000 2.25512 R7 2.08212 0.00000 0.00000 0.00001 0.00001 2.08213 A1 1.85194 0.00000 -0.00000 0.00001 0.00001 1.85195 A2 1.93201 -0.00000 -0.00000 -0.00001 -0.00001 1.93200 A3 1.92402 -0.00000 0.00000 -0.00001 -0.00001 1.92401 A4 1.91683 0.00000 -0.00000 0.00001 0.00001 1.91684 A5 1.91318 -0.00000 -0.00000 -0.00000 -0.00000 1.91318 A6 1.92456 0.00000 -0.00000 -0.00000 -0.00000 1.92456 A7 2.03507 -0.00001 -0.00000 -0.00002 -0.00002 2.03505 A8 2.17605 0.00007 -0.00000 -0.00001 -0.00001 2.17604 A9 1.94968 -0.00013 0.00000 -0.00016 -0.00015 1.94953 A10 2.15245 0.00038 0.00000 0.00016 0.00016 2.15261 D1 -3.03936 0.00000 -0.00000 0.00002 0.00002 -3.03934 D2 -0.96049 0.00000 -0.00000 0.00003 0.00003 -0.96046 D3 1.17361 -0.00000 -0.00000 0.00002 0.00001 1.17362 D4 1.30900 -0.00760 0.00000 0.00000 0.00000 1.30900 D5 -1.93722 -0.00419 0.00001 0.00001 0.00002 -1.93720 D6 3.02521 0.00376 0.00001 -0.00000 0.00000 3.02521 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000178 0.001800 YES RMS Displacement 0.000060 0.001200 YES Predicted change in Energy=-6.446362D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4392 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3627 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1083 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6962 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2383 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8265 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6171 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2691 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6012 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6782 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.7086 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3262 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) -174.1423 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -55.0321 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 67.2429 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 75.0 -DE/DX = -0.0076 ! ! D5 D(1,2,3,8) -110.9947 -DE/DX = -0.0042 ! ! D6 D(2,3,4,8) 173.3315 -DE/DX = 0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409119 RMS(Int)= 0.00217010 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00217006 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217006 Iteration 1 RMS(Cart)= 0.00145440 RMS(Int)= 0.00077133 Iteration 2 RMS(Cart)= 0.00051701 RMS(Int)= 0.00085512 Iteration 3 RMS(Cart)= 0.00018376 RMS(Int)= 0.00091943 Iteration 4 RMS(Cart)= 0.00006531 RMS(Int)= 0.00094562 Iteration 5 RMS(Cart)= 0.00002321 RMS(Int)= 0.00095531 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095880 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00096004 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096048 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096064 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035791 -0.063359 0.080684 2 8 0 0.113145 0.296317 1.472026 3 6 0 1.315550 0.108054 2.084963 4 8 0 2.267149 0.814298 1.944264 5 1 0 -0.948199 0.250571 -0.257696 6 1 0 0.806873 0.452138 -0.494382 7 1 0 0.136078 -1.145264 -0.036227 8 1 0 1.274910 -0.712756 2.818868 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439160 0.000000 3 C 2.384176 1.362685 0.000000 4 O 3.036802 2.265181 1.193364 0.000000 5 H 1.086871 2.029897 3.260815 3.937623 0.000000 6 H 1.091332 2.091004 2.651446 2.865407 1.782394 7 H 1.092815 2.086506 2.731557 3.507662 1.781309 8 H 3.074863 2.044971 1.101816 2.020239 3.916051 6 7 8 6 H 0.000000 7 H 1.792085 0.000000 8 H 3.543115 3.104121 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.0164424 5.5599081 4.9902627 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2724386353 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004371 0.002506 0.000239 Rot= 0.999999 -0.000367 0.000619 -0.000878 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124082528 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001244921 0.004281300 -0.001095422 2 8 -0.000935633 -0.008148918 -0.001011103 3 6 -0.002335650 0.007918601 0.007505959 4 8 0.001876176 -0.003725091 -0.005069705 5 1 0.000003713 -0.000007167 -0.000007436 6 1 0.000006138 0.000029473 -0.000001146 7 1 0.000000469 -0.000027425 -0.000057687 8 1 0.000139868 -0.000320773 -0.000263459 ------------------------------------------------------------------- Cartesian Forces: Max 0.008148918 RMS 0.003273480 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007548234 RMS 0.001964660 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 77 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.03422 0.09846 0.10312 0.15334 Eigenvalues --- 0.15926 0.16598 0.19218 0.23661 0.27768 Eigenvalues --- 0.33538 0.34758 0.34771 0.34865 0.36170 Eigenvalues --- 0.39904 0.918731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.79029747D-06 EMin= 1.99068227D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00419663 RMS(Int)= 0.00001560 Iteration 2 RMS(Cart)= 0.00001665 RMS(Int)= 0.00000645 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000645 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71962 -0.00001 0.00000 -0.00027 -0.00027 2.71935 R2 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R3 2.06232 0.00002 0.00000 0.00009 0.00009 2.06241 R4 2.06512 0.00003 0.00000 0.00017 0.00017 2.06529 R5 2.57510 0.00016 0.00000 0.00055 0.00055 2.57565 R6 2.25513 -0.00011 0.00000 -0.00026 -0.00026 2.25488 R7 2.08213 0.00006 0.00000 0.00015 0.00015 2.08228 A1 1.85195 0.00000 0.00000 -0.00012 -0.00012 1.85183 A2 1.93200 -0.00004 0.00000 -0.00023 -0.00023 1.93177 A3 1.92402 0.00009 0.00000 0.00087 0.00087 1.92488 A4 1.91684 -0.00001 0.00000 -0.00002 -0.00002 1.91682 A5 1.91318 -0.00003 0.00000 -0.00022 -0.00022 1.91295 A6 1.92456 -0.00001 0.00000 -0.00026 -0.00026 1.92430 A7 2.03505 0.00005 0.00000 -0.00087 -0.00087 2.03418 A8 2.17587 -0.00002 0.00000 -0.00054 -0.00055 2.17532 A9 1.94978 -0.00004 0.00000 0.00105 0.00103 1.95082 A10 2.15175 0.00045 0.00000 0.00060 0.00058 2.15233 D1 -3.03934 0.00000 0.00000 -0.00777 -0.00777 -3.04711 D2 -0.96046 -0.00003 0.00000 -0.00799 -0.00799 -0.96846 D3 1.17362 -0.00002 0.00000 -0.00789 -0.00789 1.16573 D4 1.32645 -0.00755 0.00000 0.00000 0.00000 1.32645 D5 -1.92758 -0.00379 0.00000 0.01085 0.01085 -1.91673 D6 3.01658 0.00415 0.00000 0.01208 0.01208 3.02865 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009808 0.001800 NO RMS Displacement 0.004197 0.001200 NO Predicted change in Energy=-4.884367D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036198 -0.062824 0.081513 2 8 0 0.112850 0.301507 1.471533 3 6 0 1.314114 0.109710 2.086256 4 8 0 2.268642 0.811363 1.943583 5 1 0 -0.948889 0.247018 -0.257440 6 1 0 0.805478 0.453526 -0.495293 7 1 0 0.139845 -1.144770 -0.032923 8 1 0 1.273058 -0.715530 2.815272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439017 0.000000 3 C 2.383659 1.362976 0.000000 4 O 3.035673 2.264999 1.193229 0.000000 5 H 1.086870 2.029682 3.260820 3.938971 0.000000 6 H 1.091382 2.090753 2.653547 2.866533 1.782420 7 H 1.092907 2.087063 2.728286 3.502114 1.781242 8 H 3.070714 2.045991 1.101895 2.020503 3.912174 6 7 8 6 H 0.000000 7 H 1.792039 0.000000 8 H 3.541915 3.095260 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.9983104 5.5621591 4.9934598 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2801991320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000044 0.001824 0.000253 Rot= 0.999999 0.000844 0.000204 0.001331 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124087418 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001283262 0.004237320 -0.001183677 2 8 -0.000988954 -0.007936958 -0.000542569 3 6 -0.002082040 0.007103673 0.006343934 4 8 0.001809926 -0.003398704 -0.004613468 5 1 -0.000000173 -0.000000277 0.000000085 6 1 0.000000367 0.000000116 0.000001557 7 1 -0.000000432 -0.000000098 0.000000312 8 1 -0.000021956 -0.000005073 -0.000006174 ------------------------------------------------------------------- Cartesian Forces: Max 0.007936958 RMS 0.003002948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007184417 RMS 0.001866016 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 77 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.89D-06 DEPred=-4.88D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3919D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.03406 0.09843 0.10313 0.15346 Eigenvalues --- 0.15928 0.16598 0.19215 0.23657 0.27789 Eigenvalues --- 0.33538 0.34758 0.34771 0.34864 0.36170 Eigenvalues --- 0.39929 0.918741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99411746D-03 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00005800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71935 0.00000 -0.00000 0.00001 0.00001 2.71935 R2 2.05389 -0.00000 -0.00000 -0.00000 -0.00000 2.05389 R3 2.06241 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R4 2.06529 0.00000 0.00000 0.00000 0.00000 2.06530 R5 2.57565 -0.00000 0.00000 -0.00000 -0.00000 2.57565 R6 2.25488 0.00000 -0.00000 0.00000 0.00000 2.25488 R7 2.08228 0.00000 0.00000 0.00001 0.00001 2.08229 A1 1.85183 0.00000 -0.00000 0.00001 0.00001 1.85184 A2 1.93177 -0.00000 -0.00000 -0.00001 -0.00001 1.93176 A3 1.92488 -0.00000 0.00000 -0.00001 -0.00001 1.92487 A4 1.91682 0.00000 -0.00000 0.00001 0.00001 1.91683 A5 1.91295 -0.00000 -0.00000 -0.00000 -0.00000 1.91295 A6 1.92430 0.00000 -0.00000 -0.00000 -0.00000 1.92430 A7 2.03418 -0.00001 -0.00000 -0.00002 -0.00003 2.03416 A8 2.17532 0.00007 -0.00000 -0.00000 -0.00000 2.17531 A9 1.95082 -0.00012 0.00000 -0.00015 -0.00015 1.95067 A10 2.15233 0.00035 0.00000 0.00015 0.00016 2.15248 D1 -3.04711 0.00000 -0.00000 0.00003 0.00002 -3.04709 D2 -0.96846 0.00000 -0.00000 0.00004 0.00004 -0.96842 D3 1.16573 -0.00000 -0.00000 0.00003 0.00002 1.16576 D4 1.32645 -0.00718 0.00000 0.00000 0.00000 1.32645 D5 -1.91673 -0.00396 0.00001 0.00001 0.00002 -1.91671 D6 3.02865 0.00355 0.00001 -0.00000 0.00000 3.02866 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000166 0.001800 YES RMS Displacement 0.000058 0.001200 YES Predicted change in Energy=-6.273243D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.439 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.363 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1019 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1019 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6822 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2876 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8258 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6041 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2541 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.55 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6365 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.7737 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3193 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) -174.5864 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -55.4884 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 66.7917 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 76.0 -DE/DX = -0.0072 ! ! D5 D(1,2,3,8) -109.8203 -DE/DX = -0.004 ! ! D6 D(2,3,4,8) 173.5291 -DE/DX = 0.0036 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409376 RMS(Int)= 0.00216985 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00216980 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216980 Iteration 1 RMS(Cart)= 0.00145496 RMS(Int)= 0.00077107 Iteration 2 RMS(Cart)= 0.00051709 RMS(Int)= 0.00085482 Iteration 3 RMS(Cart)= 0.00018375 RMS(Int)= 0.00091908 Iteration 4 RMS(Cart)= 0.00006529 RMS(Int)= 0.00094525 Iteration 5 RMS(Cart)= 0.00002320 RMS(Int)= 0.00095492 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095841 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095965 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096009 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035619 -0.063520 0.081400 2 8 0 0.114620 0.304250 1.470386 3 6 0 1.315704 0.109915 2.084661 4 8 0 2.267265 0.817624 1.952418 5 1 0 -0.948640 0.248849 -0.257637 6 1 0 0.806261 0.448596 -0.497362 7 1 0 0.135404 -1.146124 -0.030217 8 1 0 1.275064 -0.719590 2.808853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439020 0.000000 3 C 2.383643 1.362976 0.000000 4 O 3.042593 2.264904 1.193235 0.000000 5 H 1.086870 2.029693 3.260815 3.943336 0.000000 6 H 1.091382 2.090749 2.653503 2.876132 1.782426 7 H 1.092908 2.087062 2.728269 3.511692 1.781242 8 H 3.066863 2.046063 1.101900 2.020141 3.909743 6 7 8 6 H 0.000000 7 H 1.792039 0.000000 8 H 3.537723 3.088863 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.1412348 5.5416234 4.9878313 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2545163684 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004413 0.002503 0.000229 Rot= 0.999999 -0.000366 0.000625 -0.000867 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123893678 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001204318 0.004013452 -0.001050651 2 8 -0.000914728 -0.007623685 -0.000950389 3 6 -0.002219832 0.007415741 0.007161275 4 8 0.001779375 -0.003480184 -0.004825907 5 1 0.000003559 -0.000007373 -0.000007035 6 1 0.000005554 0.000028872 -0.000000565 7 1 0.000001112 -0.000027846 -0.000057167 8 1 0.000140643 -0.000318977 -0.000269562 ------------------------------------------------------------------- Cartesian Forces: Max 0.007623685 RMS 0.003085543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007126222 RMS 0.001855207 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 78 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.03406 0.09843 0.10313 0.15337 Eigenvalues --- 0.15928 0.16598 0.19215 0.23658 0.27790 Eigenvalues --- 0.33538 0.34758 0.34771 0.34864 0.36170 Eigenvalues --- 0.39929 0.918741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.94175944D-06 EMin= 1.99413318D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00424821 RMS(Int)= 0.00001591 Iteration 2 RMS(Cart)= 0.00001695 RMS(Int)= 0.00000659 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000659 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71935 -0.00001 0.00000 -0.00027 -0.00027 2.71908 R2 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R3 2.06241 0.00002 0.00000 0.00009 0.00009 2.06250 R4 2.06530 0.00003 0.00000 0.00018 0.00018 2.06547 R5 2.57565 0.00015 0.00000 0.00053 0.00053 2.57618 R6 2.25489 -0.00011 0.00000 -0.00025 -0.00025 2.25463 R7 2.08229 0.00006 0.00000 0.00015 0.00015 2.08244 A1 1.85184 0.00000 0.00000 -0.00011 -0.00011 1.85173 A2 1.93176 -0.00004 0.00000 -0.00025 -0.00025 1.93151 A3 1.92487 0.00009 0.00000 0.00086 0.00086 1.92573 A4 1.91683 -0.00001 0.00000 -0.00001 -0.00001 1.91682 A5 1.91295 -0.00003 0.00000 -0.00022 -0.00022 1.91273 A6 1.92430 -0.00001 0.00000 -0.00026 -0.00026 1.92403 A7 2.03416 0.00004 0.00000 -0.00092 -0.00092 2.03323 A8 2.17515 -0.00003 0.00000 -0.00053 -0.00055 2.17460 A9 1.95092 -0.00003 0.00000 0.00103 0.00101 1.95193 A10 2.15165 0.00042 0.00000 0.00059 0.00058 2.15222 D1 -3.04709 0.00000 0.00000 -0.00784 -0.00784 -3.05493 D2 -0.96842 -0.00003 0.00000 -0.00805 -0.00805 -0.97647 D3 1.16576 -0.00002 0.00000 -0.00797 -0.00797 1.15779 D4 1.34390 -0.00713 0.00000 0.00000 0.00000 1.34390 D5 -1.90708 -0.00355 0.00000 0.01096 0.01096 -1.89612 D6 3.02002 0.00394 0.00000 0.01219 0.01219 3.03222 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009880 0.001800 NO RMS Displacement 0.004249 0.001200 NO Predicted change in Energy=-4.960899D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.036043 -0.062979 0.082255 2 8 0 0.114335 0.309478 1.469884 3 6 0 1.314232 0.111570 2.085953 4 8 0 2.268759 0.814670 1.951719 5 1 0 -0.949321 0.245258 -0.257349 6 1 0 0.804878 0.449979 -0.498249 7 1 0 0.139226 -1.145615 -0.026853 8 1 0 1.273145 -0.722361 2.805140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438878 0.000000 3 C 2.383073 1.363254 0.000000 4 O 3.041412 2.264714 1.193101 0.000000 5 H 1.086869 2.029488 3.260768 3.944648 0.000000 6 H 1.091430 2.090488 2.655572 2.877202 1.782459 7 H 1.093001 2.087615 2.724904 3.506048 1.781176 8 H 3.062566 2.047058 1.101980 2.020406 3.905699 6 7 8 6 H 0.000000 7 H 1.791990 0.000000 8 H 3.536388 3.079790 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.1222283 5.5440331 4.9911780 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2630346542 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000056 0.001837 0.000255 Rot= 0.999999 0.000849 0.000206 0.001340 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123898643 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001238839 0.003966338 -0.001136844 2 8 -0.000972490 -0.007410488 -0.000485066 3 6 -0.001956802 0.006603923 0.005987855 4 8 0.001711731 -0.003154744 -0.004361913 5 1 -0.000000163 -0.000000254 0.000000044 6 1 0.000000361 0.000000147 0.000001552 7 1 -0.000000400 -0.000000062 0.000000384 8 1 -0.000021076 -0.000004861 -0.000006012 ------------------------------------------------------------------- Cartesian Forces: Max 0.007410488 RMS 0.002812619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006756917 RMS 0.001754872 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 78 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.97D-06 DEPred=-4.96D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4853D-01 6.4517D-02 Trust test= 1.00D+00 RLast= 2.15D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.03390 0.09840 0.10313 0.15349 Eigenvalues --- 0.15930 0.16598 0.19213 0.23653 0.27811 Eigenvalues --- 0.33538 0.34758 0.34771 0.34864 0.36169 Eigenvalues --- 0.39954 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99750571D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00005658 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71908 0.00000 -0.00000 0.00001 0.00001 2.71909 R2 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R3 2.06250 -0.00000 0.00000 -0.00000 -0.00000 2.06250 R4 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R5 2.57618 -0.00000 0.00000 -0.00000 -0.00000 2.57617 R6 2.25463 0.00000 -0.00000 0.00000 0.00000 2.25464 R7 2.08244 0.00000 0.00000 0.00001 0.00001 2.08245 A1 1.85173 0.00000 -0.00000 0.00001 0.00001 1.85174 A2 1.93151 -0.00000 -0.00000 -0.00001 -0.00001 1.93150 A3 1.92573 -0.00000 0.00000 -0.00001 -0.00001 1.92572 A4 1.91682 0.00000 -0.00000 0.00001 0.00001 1.91683 A5 1.91273 -0.00000 -0.00000 -0.00000 -0.00000 1.91273 A6 1.92403 0.00000 -0.00000 -0.00000 -0.00000 1.92403 A7 2.03323 -0.00001 -0.00000 -0.00003 -0.00003 2.03320 A8 2.17460 0.00006 -0.00000 -0.00000 -0.00000 2.17460 A9 1.95193 -0.00011 0.00000 -0.00015 -0.00014 1.95179 A10 2.15222 0.00032 0.00000 0.00015 0.00015 2.15237 D1 -3.05493 0.00000 -0.00000 0.00003 0.00003 -3.05490 D2 -0.97647 0.00000 -0.00000 0.00005 0.00004 -0.97643 D3 1.15779 -0.00000 -0.00000 0.00003 0.00003 1.15782 D4 1.34390 -0.00676 0.00000 0.00000 0.00000 1.34390 D5 -1.89612 -0.00372 0.00001 0.00001 0.00002 -1.89610 D6 3.03222 0.00334 0.00001 -0.00000 0.00001 3.03222 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-6.300697D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4389 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,7) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3633 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0962 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6675 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3363 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8259 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5912 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.239 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4955 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5953 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8375 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3132 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) -175.0344 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -55.9476 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 66.3365 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 77.0 -DE/DX = -0.0068 ! ! D5 D(1,2,3,8) -108.6398 -DE/DX = -0.0037 ! ! D6 D(2,3,4,8) 173.7332 -DE/DX = 0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409630 RMS(Int)= 0.00216960 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00216956 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216956 Iteration 1 RMS(Cart)= 0.00145553 RMS(Int)= 0.00077081 Iteration 2 RMS(Cart)= 0.00051718 RMS(Int)= 0.00085453 Iteration 3 RMS(Cart)= 0.00018374 RMS(Int)= 0.00091875 Iteration 4 RMS(Cart)= 0.00006527 RMS(Int)= 0.00094489 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095456 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095803 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095927 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095972 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035459 -0.063676 0.082144 2 8 0 0.116130 0.312206 1.468716 3 6 0 1.315835 0.111785 2.084344 4 8 0 2.267367 0.820858 1.960618 5 1 0 -0.949090 0.247078 -0.257533 6 1 0 0.805632 0.445049 -0.500309 7 1 0 0.134791 -1.146953 -0.024145 8 1 0 1.275172 -0.726347 2.798665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438881 0.000000 3 C 2.383056 1.363253 0.000000 4 O 3.048357 2.264622 1.193107 0.000000 5 H 1.086869 2.029500 3.260763 3.949051 0.000000 6 H 1.091430 2.090484 2.655524 2.886878 1.782465 7 H 1.093002 2.087614 2.724888 3.515600 1.781177 8 H 3.058677 2.047128 1.101986 2.020054 3.903234 6 7 8 6 H 0.000000 7 H 1.791991 0.000000 8 H 3.532119 3.073375 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.2678399 5.5235163 4.9854978 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2373608783 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004454 0.002500 0.000219 Rot= 0.999999 -0.000365 0.000632 -0.000856 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123716570 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001157695 0.003741314 -0.001001234 2 8 -0.000886354 -0.007093211 -0.000891634 3 6 -0.002101980 0.006911811 0.006803334 4 8 0.001679179 -0.003235489 -0.004571695 5 1 0.000003425 -0.000007571 -0.000006674 6 1 0.000004937 0.000028270 0.000000013 7 1 0.000001742 -0.000028217 -0.000056528 8 1 0.000141355 -0.000316907 -0.000275581 ------------------------------------------------------------------- Cartesian Forces: Max 0.007093211 RMS 0.002894686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006693658 RMS 0.001743068 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 79 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.03391 0.09840 0.10313 0.15340 Eigenvalues --- 0.15930 0.16598 0.19213 0.23655 0.27812 Eigenvalues --- 0.33538 0.34758 0.34771 0.34864 0.36169 Eigenvalues --- 0.39954 0.918761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00847884D-05 EMin= 1.99752207D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00429737 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00001723 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000671 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71909 -0.00001 0.00000 -0.00027 -0.00027 2.71882 R2 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R3 2.06250 0.00002 0.00000 0.00009 0.00009 2.06259 R4 2.06547 0.00003 0.00000 0.00018 0.00018 2.06565 R5 2.57618 0.00014 0.00000 0.00050 0.00050 2.57667 R6 2.25465 -0.00011 0.00000 -0.00025 -0.00025 2.25440 R7 2.08245 0.00006 0.00000 0.00015 0.00015 2.08260 A1 1.85174 0.00000 0.00000 -0.00010 -0.00010 1.85164 A2 1.93150 -0.00004 0.00000 -0.00026 -0.00026 1.93124 A3 1.92572 0.00009 0.00000 0.00085 0.00085 1.92657 A4 1.91683 -0.00001 0.00000 0.00000 0.00000 1.91684 A5 1.91273 -0.00002 0.00000 -0.00022 -0.00022 1.91250 A6 1.92403 -0.00001 0.00000 -0.00027 -0.00027 1.92377 A7 2.03320 0.00004 0.00000 -0.00098 -0.00098 2.03222 A8 2.17444 -0.00004 0.00000 -0.00053 -0.00055 2.17389 A9 1.95203 -0.00002 0.00000 0.00101 0.00099 1.95302 A10 2.15156 0.00039 0.00000 0.00059 0.00057 2.15213 D1 -3.05490 0.00000 0.00000 -0.00791 -0.00791 -3.06280 D2 -0.97643 -0.00003 0.00000 -0.00810 -0.00810 -0.98453 D3 1.15782 -0.00002 0.00000 -0.00804 -0.00804 1.14978 D4 1.36136 -0.00669 0.00000 0.00000 0.00000 1.36136 D5 -1.88648 -0.00331 0.00000 0.01106 0.01107 -1.87541 D6 3.02358 0.00373 0.00000 0.01230 0.01230 3.03589 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009944 0.001800 NO RMS Displacement 0.004298 0.001200 NO Predicted change in Energy=-5.033247D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035900 -0.063131 0.083025 2 8 0 0.115856 0.317468 1.468206 3 6 0 1.314326 0.113438 2.085635 4 8 0 2.268860 0.817888 1.959903 5 1 0 -0.949761 0.243452 -0.257211 6 1 0 0.804264 0.446426 -0.501173 7 1 0 0.138663 -1.146429 -0.020720 8 1 0 1.273188 -0.729112 2.794836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438740 0.000000 3 C 2.382435 1.363517 0.000000 4 O 3.047126 2.264424 1.192977 0.000000 5 H 1.086867 2.029305 3.260662 3.950328 0.000000 6 H 1.091476 2.090212 2.657558 2.887892 1.782504 7 H 1.093096 2.088161 2.721430 3.509865 1.781113 8 H 3.054232 2.048096 1.102067 2.020319 3.899022 6 7 8 6 H 0.000000 7 H 1.791939 0.000000 8 H 3.530645 3.064092 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.2479795 5.5260800 4.9889906 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2466337408 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000067 0.001849 0.000257 Rot= 0.999999 0.000853 0.000209 0.001348 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123721607 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001188349 0.003691284 -0.001085184 2 8 -0.000948616 -0.006879039 -0.000429975 3 6 -0.001829622 0.006103735 0.005619268 4 8 0.001610143 -0.002911303 -0.004100258 5 1 -0.000000135 -0.000000240 0.000000011 6 1 0.000000347 0.000000167 0.000001536 7 1 -0.000000369 -0.000000006 0.000000451 8 1 -0.000020097 -0.000004598 -0.000005848 ------------------------------------------------------------------- Cartesian Forces: Max 0.006879039 RMS 0.002619489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006319186 RMS 0.001641090 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 79 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.04D-06 DEPred=-5.03D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.4853D-01 6.5072D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.03376 0.09837 0.10313 0.15352 Eigenvalues --- 0.15932 0.16598 0.19211 0.23650 0.27834 Eigenvalues --- 0.33538 0.34758 0.34772 0.34864 0.36168 Eigenvalues --- 0.39978 0.918771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00086533D-03 Quartic linear search produced a step of 0.00054. Iteration 1 RMS(Cart)= 0.00005534 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71882 0.00000 -0.00000 0.00001 0.00001 2.71883 R2 2.05388 -0.00000 -0.00000 -0.00000 -0.00000 2.05388 R3 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R4 2.06565 0.00000 0.00000 0.00000 0.00000 2.06565 R5 2.57667 -0.00000 0.00000 -0.00000 -0.00000 2.57667 R6 2.25440 0.00000 -0.00000 0.00000 0.00000 2.25440 R7 2.08260 0.00000 0.00000 0.00001 0.00001 2.08261 A1 1.85164 0.00000 -0.00000 0.00001 0.00001 1.85166 A2 1.93124 -0.00000 -0.00000 -0.00001 -0.00001 1.93123 A3 1.92657 -0.00000 0.00000 -0.00001 -0.00001 1.92656 A4 1.91684 0.00000 0.00000 0.00001 0.00001 1.91684 A5 1.91250 -0.00000 -0.00000 -0.00000 -0.00000 1.91250 A6 1.92377 0.00000 -0.00000 -0.00000 -0.00000 1.92377 A7 2.03222 -0.00001 -0.00000 -0.00003 -0.00003 2.03220 A8 2.17389 0.00006 -0.00000 0.00000 0.00000 2.17389 A9 1.95302 -0.00010 0.00000 -0.00014 -0.00014 1.95288 A10 2.15213 0.00029 0.00000 0.00014 0.00014 2.15227 D1 -3.06280 0.00000 -0.00000 0.00004 0.00004 -3.06277 D2 -0.98453 0.00000 -0.00000 0.00006 0.00005 -0.98448 D3 1.14978 -0.00000 -0.00000 0.00004 0.00004 1.14982 D4 1.36136 -0.00632 0.00000 0.00000 0.00000 1.36136 D5 -1.87541 -0.00348 0.00001 0.00001 0.00002 -1.87539 D6 3.03589 0.00313 0.00001 0.00000 0.00001 3.03589 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-5.837402D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4387 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3635 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0913 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.652 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3844 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8266 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5785 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2237 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4379 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5547 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3078 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) -175.4857 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -56.4094 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 65.8776 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 78.0 -DE/DX = -0.0063 ! ! D5 D(1,2,3,8) -107.4534 -DE/DX = -0.0035 ! ! D6 D(2,3,4,8) 173.9435 -DE/DX = 0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409882 RMS(Int)= 0.00216937 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00216932 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216932 Iteration 1 RMS(Cart)= 0.00145610 RMS(Int)= 0.00077056 Iteration 2 RMS(Cart)= 0.00051727 RMS(Int)= 0.00085425 Iteration 3 RMS(Cart)= 0.00018373 RMS(Int)= 0.00091843 Iteration 4 RMS(Cart)= 0.00006526 RMS(Int)= 0.00094455 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095420 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095768 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095892 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095936 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035310 -0.063828 0.082917 2 8 0 0.117677 0.320179 1.467018 3 6 0 1.315944 0.113663 2.084013 4 8 0 2.267451 0.824003 1.968865 5 1 0 -0.949545 0.245264 -0.257382 6 1 0 0.804990 0.441495 -0.503224 7 1 0 0.134233 -1.147751 -0.018011 8 1 0 1.275237 -0.733024 2.788305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438743 0.000000 3 C 2.382417 1.363516 0.000000 4 O 3.054095 2.264336 1.192983 0.000000 5 H 1.086868 2.029318 3.260658 3.954767 0.000000 6 H 1.091476 2.090208 2.657507 2.897641 1.782510 7 H 1.093097 2.088159 2.721417 3.519390 1.781113 8 H 3.050306 2.048165 1.102072 2.019976 3.896525 6 7 8 6 H 0.000000 7 H 1.791940 0.000000 8 H 3.526299 3.057662 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.3963021 5.5055873 4.9832595 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2209775529 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004495 0.002495 0.000209 Rot= 0.999999 -0.000363 0.000638 -0.000845 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123551467 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001105021 0.003465524 -0.000947203 2 8 -0.000850536 -0.006558792 -0.000835116 3 6 -0.001982099 0.006408058 0.006432927 4 8 0.001575665 -0.002991589 -0.004307589 5 1 0.000003292 -0.000007749 -0.000006363 6 1 0.000004290 0.000027686 0.000000591 7 1 0.000002370 -0.000028546 -0.000055768 8 1 0.000141997 -0.000314592 -0.000281479 ------------------------------------------------------------------- Cartesian Forces: Max 0.006558792 RMS 0.002701327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006251337 RMS 0.001628461 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 80 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.03377 0.09837 0.10313 0.15343 Eigenvalues --- 0.15932 0.16598 0.19211 0.23652 0.27834 Eigenvalues --- 0.33538 0.34758 0.34772 0.34864 0.36168 Eigenvalues --- 0.39979 0.918771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02188191D-05 EMin= 2.00088228D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00434445 RMS(Int)= 0.00001646 Iteration 2 RMS(Cart)= 0.00001749 RMS(Int)= 0.00000684 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000684 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71883 -0.00002 0.00000 -0.00026 -0.00026 2.71857 R2 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R3 2.06259 0.00002 0.00000 0.00008 0.00008 2.06267 R4 2.06565 0.00003 0.00000 0.00018 0.00018 2.06583 R5 2.57667 0.00013 0.00000 0.00047 0.00047 2.57714 R6 2.25441 -0.00011 0.00000 -0.00024 -0.00024 2.25417 R7 2.08261 0.00006 0.00000 0.00016 0.00016 2.08277 A1 1.85165 0.00000 0.00000 -0.00008 -0.00008 1.85157 A2 1.93123 -0.00004 0.00000 -0.00027 -0.00027 1.93096 A3 1.92656 0.00009 0.00000 0.00084 0.00084 1.92740 A4 1.91684 -0.00001 0.00000 0.00002 0.00002 1.91686 A5 1.91250 -0.00002 0.00000 -0.00022 -0.00022 1.91228 A6 1.92377 -0.00001 0.00000 -0.00027 -0.00027 1.92350 A7 2.03220 0.00004 0.00000 -0.00103 -0.00103 2.03116 A8 2.17373 -0.00004 0.00000 -0.00052 -0.00054 2.17319 A9 1.95312 -0.00002 0.00000 0.00099 0.00097 1.95409 A10 2.15148 0.00036 0.00000 0.00058 0.00057 2.15204 D1 -3.06277 0.00000 0.00000 -0.00797 -0.00797 -3.07073 D2 -0.98448 -0.00003 0.00000 -0.00815 -0.00815 -0.99262 D3 1.14982 -0.00002 0.00000 -0.00810 -0.00810 1.14172 D4 1.37881 -0.00625 0.00000 0.00000 0.00000 1.37881 D5 -1.86578 -0.00306 0.00000 0.01116 0.01117 -1.85461 D6 3.02725 0.00351 0.00000 0.01241 0.01241 3.03966 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009999 0.001800 NO RMS Displacement 0.004345 0.001200 NO Predicted change in Energy=-5.101117D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035768 -0.063279 0.083823 2 8 0 0.117415 0.325471 1.466498 3 6 0 1.314398 0.115314 2.085301 4 8 0 2.268943 0.821020 1.968136 5 1 0 -0.950206 0.241604 -0.257027 6 1 0 0.803637 0.442863 -0.504063 7 1 0 0.138153 -1.147212 -0.014528 8 1 0 1.273188 -0.735781 2.784360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438604 0.000000 3 C 2.381744 1.363764 0.000000 4 O 3.052817 2.264130 1.192856 0.000000 5 H 1.086866 2.029135 3.260504 3.956008 0.000000 6 H 1.091519 2.089927 2.659506 2.898602 1.782554 7 H 1.093191 2.088699 2.717868 3.513568 1.781051 8 H 3.045713 2.049104 1.102154 2.020242 3.892146 6 7 8 6 H 0.000000 7 H 1.791886 0.000000 8 H 3.524685 3.048172 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.3756177 5.5082990 4.9868936 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2309987466 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000077 0.001860 0.000259 Rot= 0.999999 0.000857 0.000211 0.001355 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123556572 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001131805 0.003412835 -0.001028762 2 8 -0.000917541 -0.006343916 -0.000377616 3 6 -0.001700209 0.005604503 0.005239027 4 8 0.001505155 -0.002669043 -0.003829039 5 1 -0.000000131 -0.000000223 -0.000000016 6 1 0.000000335 0.000000188 0.000001518 7 1 -0.000000337 0.000000032 0.000000522 8 1 -0.000019076 -0.000004376 -0.000005634 ------------------------------------------------------------------- Cartesian Forces: Max 0.006343916 RMS 0.002423980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005872042 RMS 0.001524880 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 80 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.11D-06 DEPred=-5.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5585D-02 Trust test= 1.00D+00 RLast= 2.19D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.03362 0.09834 0.10314 0.15355 Eigenvalues --- 0.15934 0.16598 0.19209 0.23648 0.27856 Eigenvalues --- 0.33537 0.34758 0.34772 0.34864 0.36168 Eigenvalues --- 0.40001 0.918791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00416854D-03 Quartic linear search produced a step of 0.00053. Iteration 1 RMS(Cart)= 0.00005419 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71857 0.00000 -0.00000 0.00001 0.00001 2.71857 R2 2.05388 -0.00000 -0.00000 0.00000 0.00000 2.05388 R3 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R4 2.06583 0.00000 0.00000 0.00000 0.00000 2.06583 R5 2.57714 -0.00000 0.00000 -0.00000 -0.00000 2.57714 R6 2.25417 0.00000 -0.00000 0.00000 0.00000 2.25417 R7 2.08277 0.00000 0.00000 0.00001 0.00001 2.08278 A1 1.85157 0.00000 -0.00000 0.00001 0.00001 1.85158 A2 1.93096 -0.00000 -0.00000 -0.00001 -0.00001 1.93095 A3 1.92740 -0.00000 0.00000 -0.00001 -0.00001 1.92739 A4 1.91686 0.00000 0.00000 0.00001 0.00001 1.91687 A5 1.91228 -0.00000 -0.00000 -0.00000 -0.00000 1.91228 A6 1.92350 0.00000 -0.00000 -0.00000 -0.00000 1.92350 A7 2.03116 -0.00001 -0.00000 -0.00002 -0.00003 2.03114 A8 2.17319 0.00005 -0.00000 0.00000 0.00000 2.17320 A9 1.95409 -0.00009 0.00000 -0.00013 -0.00013 1.95396 A10 2.15204 0.00026 0.00000 0.00013 0.00013 2.15218 D1 -3.07073 0.00000 -0.00000 0.00005 0.00005 -3.07069 D2 -0.99262 0.00000 -0.00000 0.00006 0.00006 -0.99257 D3 1.14172 -0.00000 -0.00000 0.00005 0.00004 1.14176 D4 1.37881 -0.00587 0.00000 0.00000 0.00000 1.37881 D5 -1.85461 -0.00323 0.00001 0.00001 0.00002 -1.85459 D6 3.03966 0.00291 0.00001 0.00000 0.00001 3.03967 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-6.084857D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4386 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3638 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0872 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6356 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4318 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8281 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5658 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2084 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3771 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5149 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.961 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3031 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) -175.94 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -56.8732 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 65.4156 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 79.0 -DE/DX = -0.0059 ! ! D5 D(1,2,3,8) -106.2615 -DE/DX = -0.0032 ! ! D6 D(2,3,4,8) 174.1596 -DE/DX = 0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410130 RMS(Int)= 0.00216914 Iteration 2 RMS(Cart)= 0.00001477 RMS(Int)= 0.00216910 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216910 Iteration 1 RMS(Cart)= 0.00145667 RMS(Int)= 0.00077033 Iteration 2 RMS(Cart)= 0.00051736 RMS(Int)= 0.00085398 Iteration 3 RMS(Cart)= 0.00018373 RMS(Int)= 0.00091812 Iteration 4 RMS(Cart)= 0.00006524 RMS(Int)= 0.00094422 Iteration 5 RMS(Cart)= 0.00002317 RMS(Int)= 0.00095387 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095734 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095857 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095901 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035173 -0.063977 0.083717 2 8 0 0.119262 0.328166 1.465290 3 6 0 1.316030 0.115548 2.083666 4 8 0 2.267516 0.827060 1.977160 5 1 0 -0.950007 0.243407 -0.257185 6 1 0 0.804335 0.437932 -0.506106 7 1 0 0.133729 -1.148518 -0.011818 8 1 0 1.275259 -0.739617 2.777774 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438608 0.000000 3 C 2.381726 1.363763 0.000000 4 O 3.059809 2.264046 1.192862 0.000000 5 H 1.086866 2.029148 3.260500 3.960481 0.000000 6 H 1.091520 2.089923 2.659452 2.908424 1.782560 7 H 1.093192 2.088696 2.717857 3.523065 1.781052 8 H 3.041751 2.049172 1.102159 2.019909 3.889618 6 7 8 6 H 0.000000 7 H 1.791886 0.000000 8 H 3.520264 3.041729 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.5266780 5.4878342 4.9811109 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2053590633 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004535 0.002491 0.000198 Rot= 0.999999 -0.000361 0.000645 -0.000833 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123398610 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001046349 0.003186793 -0.000888612 2 8 -0.000807228 -0.006021772 -0.000780961 3 6 -0.001860475 0.005905586 0.006050844 4 8 0.001469012 -0.002748973 -0.004034167 5 1 0.000003177 -0.000007921 -0.000006089 6 1 0.000003607 0.000027096 0.000001149 7 1 0.000002985 -0.000028815 -0.000054897 8 1 0.000142573 -0.000311992 -0.000287267 ------------------------------------------------------------------- Cartesian Forces: Max 0.006050844 RMS 0.002505890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005800088 RMS 0.001511609 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 81 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.03362 0.09835 0.10314 0.15346 Eigenvalues --- 0.15934 0.16598 0.19209 0.23649 0.27857 Eigenvalues --- 0.33537 0.34758 0.34772 0.34864 0.36168 Eigenvalues --- 0.40002 0.918791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03427755D-05 EMin= 2.00418599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00438848 RMS(Int)= 0.00001671 Iteration 2 RMS(Cart)= 0.00001773 RMS(Int)= 0.00000695 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000695 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71857 -0.00002 0.00000 -0.00026 -0.00026 2.71831 R2 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R3 2.06267 0.00001 0.00000 0.00008 0.00008 2.06275 R4 2.06583 0.00003 0.00000 0.00018 0.00018 2.06601 R5 2.57714 0.00012 0.00000 0.00044 0.00044 2.57758 R6 2.25418 -0.00011 0.00000 -0.00023 -0.00023 2.25395 R7 2.08278 0.00006 0.00000 0.00016 0.00016 2.08294 A1 1.85158 0.00000 0.00000 -0.00007 -0.00007 1.85151 A2 1.93095 -0.00004 0.00000 -0.00029 -0.00029 1.93066 A3 1.92739 0.00009 0.00000 0.00082 0.00082 1.92821 A4 1.91687 -0.00001 0.00000 0.00003 0.00003 1.91690 A5 1.91228 -0.00002 0.00000 -0.00022 -0.00022 1.91207 A6 1.92350 -0.00001 0.00000 -0.00027 -0.00027 1.92323 A7 2.03114 0.00003 0.00000 -0.00109 -0.00109 2.03005 A8 2.17305 -0.00005 0.00000 -0.00051 -0.00053 2.17251 A9 1.95418 -0.00001 0.00000 0.00096 0.00094 1.95512 A10 2.15141 0.00033 0.00000 0.00058 0.00056 2.15197 D1 -3.07069 0.00000 0.00000 -0.00802 -0.00802 -3.07871 D2 -0.99257 -0.00003 0.00000 -0.00818 -0.00818 -1.00075 D3 1.14176 -0.00002 0.00000 -0.00816 -0.00816 1.13361 D4 1.39626 -0.00580 0.00000 0.00000 0.00000 1.39626 D5 -1.84498 -0.00281 0.00000 0.01126 0.01126 -1.83372 D6 3.03102 0.00329 0.00000 0.01250 0.01250 3.04353 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010046 0.001800 NO RMS Displacement 0.004389 0.001200 NO Predicted change in Energy=-5.163964D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035647 -0.063424 0.084648 2 8 0 0.119013 0.333482 1.464761 3 6 0 1.314450 0.117195 2.084951 4 8 0 2.269005 0.824067 1.976421 5 1 0 -0.950657 0.239718 -0.256798 6 1 0 0.802999 0.439290 -0.506921 7 1 0 0.137693 -1.147965 -0.008277 8 1 0 1.273147 -0.742363 2.773714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438470 0.000000 3 C 2.381002 1.363995 0.000000 4 O 3.058486 2.263832 1.192738 0.000000 5 H 1.086865 2.028978 3.260292 3.961686 0.000000 6 H 1.091561 2.089632 2.661414 2.909333 1.782610 7 H 1.093287 2.089228 2.714220 3.517162 1.780992 8 H 3.037011 2.050078 1.102243 2.020176 3.885072 6 7 8 6 H 0.000000 7 H 1.791830 0.000000 8 H 3.518509 3.032036 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.5052086 5.4906865 4.9848804 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2161162197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000085 0.001869 0.000261 Rot= 0.999999 0.000859 0.000213 0.001361 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123403777 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001069234 0.003131660 -0.000967610 2 8 -0.000879105 -0.005806455 -0.000328083 3 6 -0.001569030 0.005107252 0.004847923 4 8 0.001396981 -0.002428430 -0.003548866 5 1 -0.000000120 -0.000000207 -0.000000046 6 1 0.000000316 0.000000211 0.000001496 7 1 -0.000000299 0.000000082 0.000000590 8 1 -0.000017977 -0.000004115 -0.000005402 ------------------------------------------------------------------- Cartesian Forces: Max 0.005806455 RMS 0.002226489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005416345 RMS 0.001406467 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 81 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-06 DEPred=-5.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 8.4853D-01 6.6048D-02 Trust test= 1.00D+00 RLast= 2.20D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.03348 0.09832 0.10314 0.15357 Eigenvalues --- 0.15936 0.16598 0.19207 0.23645 0.27879 Eigenvalues --- 0.33537 0.34758 0.34772 0.34864 0.36167 Eigenvalues --- 0.40023 0.918821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00738292D-03 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00005298 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71831 0.00000 -0.00000 0.00001 0.00001 2.71832 R2 2.05388 -0.00000 -0.00000 0.00000 0.00000 2.05388 R3 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 R4 2.06601 0.00000 0.00000 0.00000 0.00000 2.06601 R5 2.57758 -0.00000 0.00000 -0.00000 -0.00000 2.57757 R6 2.25395 0.00000 -0.00000 0.00000 0.00000 2.25395 R7 2.08294 0.00000 0.00000 0.00001 0.00001 2.08294 A1 1.85151 0.00000 -0.00000 0.00001 0.00001 1.85153 A2 1.93066 -0.00000 -0.00000 -0.00001 -0.00001 1.93065 A3 1.92821 -0.00000 0.00000 -0.00001 -0.00001 1.92820 A4 1.91690 0.00000 0.00000 0.00001 0.00001 1.91691 A5 1.91207 0.00000 -0.00000 -0.00000 -0.00000 1.91206 A6 1.92323 0.00000 -0.00000 -0.00000 -0.00000 1.92323 A7 2.03005 -0.00001 -0.00000 -0.00002 -0.00002 2.03003 A8 2.17251 0.00005 -0.00000 0.00001 0.00001 2.17252 A9 1.95512 -0.00009 0.00000 -0.00013 -0.00013 1.95500 A10 2.15197 0.00024 0.00000 0.00012 0.00012 2.15210 D1 -3.07871 0.00000 -0.00000 0.00006 0.00005 -3.07865 D2 -1.00075 0.00000 -0.00000 0.00007 0.00006 -1.00068 D3 1.13361 -0.00000 -0.00000 0.00005 0.00005 1.13366 D4 1.39626 -0.00542 0.00000 0.00000 0.00000 1.39626 D5 -1.83372 -0.00298 0.00001 0.00001 0.00002 -1.83370 D6 3.04353 0.00268 0.00001 0.00000 0.00001 3.04353 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-6.136856D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4385 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.364 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.084 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6186 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4784 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8301 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5533 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1929 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3134 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4759 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.0204 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.299 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) -176.3968 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -57.3386 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 64.9508 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 80.0 -DE/DX = -0.0054 ! ! D5 D(1,2,3,8) -105.0644 -DE/DX = -0.003 ! ! D6 D(2,3,4,8) 174.3811 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410375 RMS(Int)= 0.00216893 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00216888 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216888 Iteration 1 RMS(Cart)= 0.00145724 RMS(Int)= 0.00077011 Iteration 2 RMS(Cart)= 0.00051746 RMS(Int)= 0.00085373 Iteration 3 RMS(Cart)= 0.00018373 RMS(Int)= 0.00091783 Iteration 4 RMS(Cart)= 0.00006523 RMS(Int)= 0.00094391 Iteration 5 RMS(Cart)= 0.00002316 RMS(Int)= 0.00095355 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095701 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095825 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095869 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035046 -0.064123 0.084544 2 8 0 0.120885 0.336160 1.463533 3 6 0 1.316094 0.117438 2.083304 4 8 0 2.267560 0.830030 1.985506 5 1 0 -0.950475 0.241511 -0.256942 6 1 0 0.803668 0.434359 -0.508955 7 1 0 0.133276 -1.149254 -0.005566 8 1 0 1.275241 -0.746122 2.767075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438473 0.000000 3 C 2.380985 1.363994 0.000000 4 O 3.065499 2.263752 1.192744 0.000000 5 H 1.086865 2.028991 3.260288 3.966192 0.000000 6 H 1.091561 2.089628 2.661358 2.919225 1.782615 7 H 1.093288 2.089225 2.714211 3.526627 1.780992 8 H 3.033015 2.050145 1.102248 2.019852 3.882514 6 7 8 6 H 0.000000 7 H 1.791831 0.000000 8 H 3.514014 3.025581 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6590301 5.4702548 4.9790467 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1905005493 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004575 0.002485 0.000186 Rot= 0.999999 -0.000359 0.000652 -0.000822 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123258214 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981724 0.002905824 -0.000825553 2 8 -0.000756519 -0.005483514 -0.000729372 3 6 -0.001737196 0.005405646 0.005657959 4 8 0.001359343 -0.002508226 -0.003752032 5 1 0.000003073 -0.000008087 -0.000005857 6 1 0.000002893 0.000026503 0.000001689 7 1 0.000003587 -0.000029027 -0.000053915 8 1 0.000143095 -0.000309117 -0.000292918 ------------------------------------------------------------------- Cartesian Forces: Max 0.005657959 RMS 0.002308832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005340805 RMS 0.001392761 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 82 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00201 0.03349 0.09832 0.10314 0.15349 Eigenvalues --- 0.15936 0.16598 0.19207 0.23646 0.27880 Eigenvalues --- 0.33537 0.34758 0.34772 0.34864 0.36167 Eigenvalues --- 0.40023 0.918811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04559380D-05 EMin= 2.00740082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00442988 RMS(Int)= 0.00001694 Iteration 2 RMS(Cart)= 0.00001794 RMS(Int)= 0.00000706 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000706 Iteration 1 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71832 -0.00002 0.00000 -0.00026 -0.00026 2.71806 R2 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05388 R3 2.06275 0.00001 0.00000 0.00007 0.00007 2.06282 R4 2.06601 0.00003 0.00000 0.00018 0.00018 2.06619 R5 2.57757 0.00011 0.00000 0.00041 0.00041 2.57798 R6 2.25396 -0.00011 0.00000 -0.00023 -0.00023 2.25373 R7 2.08295 0.00006 0.00000 0.00016 0.00016 2.08311 A1 1.85153 0.00000 0.00000 -0.00005 -0.00005 1.85148 A2 1.93065 -0.00004 0.00000 -0.00030 -0.00030 1.93035 A3 1.92820 0.00009 0.00000 0.00081 0.00081 1.92901 A4 1.91691 -0.00001 0.00000 0.00004 0.00004 1.91694 A5 1.91206 -0.00002 0.00000 -0.00021 -0.00021 1.91185 A6 1.92323 -0.00001 0.00000 -0.00027 -0.00027 1.92296 A7 2.03003 0.00003 0.00000 -0.00114 -0.00114 2.02889 A8 2.17237 -0.00006 0.00000 -0.00051 -0.00052 2.17185 A9 1.95522 -0.00000 0.00000 0.00093 0.00091 1.95613 A10 2.15136 0.00030 0.00000 0.00057 0.00055 2.15191 D1 -3.07865 0.00000 0.00000 -0.00806 -0.00806 -3.08672 D2 -1.00068 -0.00003 0.00000 -0.00821 -0.00821 -1.00889 D3 1.13366 -0.00002 0.00000 -0.00821 -0.00821 1.12545 D4 1.41372 -0.00534 0.00000 0.00000 0.00000 1.41372 D5 -1.82409 -0.00256 0.00000 0.01134 0.01134 -1.81274 D6 3.03489 0.00307 0.00000 0.01259 0.01259 3.04748 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010083 0.001800 NO RMS Displacement 0.004431 0.001200 NO Predicted change in Energy=-5.221416D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035536 -0.063567 0.085499 2 8 0 0.120652 0.341496 1.462995 3 6 0 1.314481 0.119081 2.084585 4 8 0 2.269045 0.827030 1.984760 5 1 0 -0.951113 0.237796 -0.256522 6 1 0 0.802348 0.435705 -0.509746 7 1 0 0.137280 -1.148686 -0.001970 8 1 0 1.273066 -0.748853 2.762900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438338 0.000000 3 C 2.380211 1.364210 0.000000 4 O 3.064134 2.263531 1.192623 0.000000 5 H 1.086864 2.028835 3.260029 3.967362 0.000000 6 H 1.091600 2.089328 2.663284 2.920085 1.782671 7 H 1.093383 2.089747 2.710488 3.520649 1.780935 8 H 3.028131 2.051018 1.102332 2.020119 3.877803 6 7 8 6 H 0.000000 7 H 1.791772 0.000000 8 H 3.512117 3.015690 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6368255 5.4732393 4.9829443 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2019780272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000091 0.001877 0.000262 Rot= 0.999999 0.000861 0.000215 0.001366 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123263438 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001000739 0.002848510 -0.000901851 2 8 -0.000833450 -0.005268046 -0.000281544 3 6 -0.001436148 0.004613272 0.004446871 4 8 0.001285748 -0.002190054 -0.003260381 5 1 -0.000000112 -0.000000196 -0.000000071 6 1 0.000000294 0.000000225 0.000001465 7 1 -0.000000263 0.000000132 0.000000655 8 1 -0.000016809 -0.000003843 -0.000005143 ------------------------------------------------------------------- Cartesian Forces: Max 0.005268046 RMS 0.002027461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004953021 RMS 0.001286089 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 82 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-06 DEPred=-5.22D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6466D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.03336 0.09830 0.10314 0.15360 Eigenvalues --- 0.15938 0.16598 0.19206 0.23643 0.27902 Eigenvalues --- 0.33536 0.34758 0.34773 0.34864 0.36166 Eigenvalues --- 0.40043 0.918841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.01052881D-03 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00005203 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71806 0.00000 -0.00000 0.00001 0.00001 2.71807 R2 2.05388 -0.00000 -0.00000 0.00000 0.00000 2.05388 R3 2.06282 -0.00000 0.00000 -0.00000 -0.00000 2.06282 R4 2.06619 -0.00000 0.00000 0.00000 0.00000 2.06619 R5 2.57798 -0.00000 0.00000 -0.00000 -0.00000 2.57798 R6 2.25373 0.00000 -0.00000 0.00000 0.00000 2.25374 R7 2.08311 0.00000 0.00000 0.00001 0.00001 2.08311 A1 1.85148 0.00000 -0.00000 0.00001 0.00001 1.85149 A2 1.93035 -0.00000 -0.00000 -0.00001 -0.00001 1.93034 A3 1.92901 -0.00000 0.00000 -0.00001 -0.00001 1.92900 A4 1.91694 0.00000 0.00000 0.00001 0.00001 1.91695 A5 1.91185 0.00000 -0.00000 -0.00000 -0.00000 1.91185 A6 1.92296 0.00000 -0.00000 -0.00000 -0.00000 1.92296 A7 2.02889 -0.00001 -0.00000 -0.00002 -0.00002 2.02887 A8 2.17185 0.00004 -0.00000 0.00001 0.00001 2.17186 A9 1.95613 -0.00008 0.00000 -0.00012 -0.00012 1.95601 A10 2.15191 0.00021 0.00000 0.00011 0.00011 2.15203 D1 -3.08672 0.00000 -0.00000 0.00006 0.00006 -3.08666 D2 -1.00889 0.00000 -0.00000 0.00008 0.00007 -1.00882 D3 1.12545 -0.00000 -0.00000 0.00006 0.00006 1.12551 D4 1.41372 -0.00495 0.00000 0.00000 0.00000 1.41372 D5 -1.81274 -0.00273 0.00001 0.00001 0.00002 -1.81272 D6 3.04748 0.00246 0.00001 0.00000 0.00001 3.04749 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-6.286414D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4383 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3642 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0817 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.6008 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5239 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8329 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.541 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1775 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2468 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4377 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.0779 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.2956 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) -176.8559 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -57.8053 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 64.4835 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 81.0 -DE/DX = -0.005 ! ! D5 D(1,2,3,8) -103.8626 -DE/DX = -0.0027 ! ! D6 D(2,3,4,8) 174.6076 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410615 RMS(Int)= 0.00216872 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00216867 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216867 Iteration 1 RMS(Cart)= 0.00145782 RMS(Int)= 0.00076990 Iteration 2 RMS(Cart)= 0.00051757 RMS(Int)= 0.00085349 Iteration 3 RMS(Cart)= 0.00018374 RMS(Int)= 0.00091756 Iteration 4 RMS(Cart)= 0.00006522 RMS(Int)= 0.00094362 Iteration 5 RMS(Cart)= 0.00002315 RMS(Int)= 0.00095324 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095671 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095794 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095838 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034930 -0.064266 0.085397 2 8 0 0.122550 0.344158 1.461746 3 6 0 1.316139 0.119333 2.082925 4 8 0 2.267580 0.832916 1.993905 5 1 0 -0.950947 0.239580 -0.256652 6 1 0 0.802989 0.430775 -0.511772 7 1 0 0.132870 -1.149959 0.000742 8 1 0 1.275186 -0.752536 2.756210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438341 0.000000 3 C 2.380194 1.364208 0.000000 4 O 3.071166 2.263456 1.192629 0.000000 5 H 1.086864 2.028848 3.260025 3.971898 0.000000 6 H 1.091600 2.089324 2.663226 2.930045 1.782676 7 H 1.093384 2.089743 2.710483 3.530082 1.780935 8 H 3.024102 2.051084 1.102337 2.019806 3.875217 6 7 8 6 H 0.000000 7 H 1.791773 0.000000 8 H 3.507549 3.009226 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.7934330 5.4528454 4.9770597 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1763904812 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.00D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004614 0.002479 0.000174 Rot= 0.999999 -0.000357 0.000659 -0.000810 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123130469 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000911222 0.002623320 -0.000758130 2 8 -0.000698505 -0.004945390 -0.000680514 3 6 -0.001612387 0.004909430 0.005255190 4 8 0.001246805 -0.002269891 -0.003461846 5 1 0.000002981 -0.000008241 -0.000005670 6 1 0.000002146 0.000025913 0.000002206 7 1 0.000004181 -0.000029177 -0.000052825 8 1 0.000143557 -0.000305965 -0.000298411 ------------------------------------------------------------------- Cartesian Forces: Max 0.005255190 RMS 0.002110619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004874426 RMS 0.001272182 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 83 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00201 0.03336 0.09830 0.10314 0.15352 Eigenvalues --- 0.15938 0.16598 0.19206 0.23644 0.27903 Eigenvalues --- 0.33536 0.34758 0.34773 0.34864 0.36166 Eigenvalues --- 0.40044 0.918841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05574347D-05 EMin= 2.01054706D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00446872 RMS(Int)= 0.00001715 Iteration 2 RMS(Cart)= 0.00001812 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71807 -0.00002 0.00000 -0.00025 -0.00025 2.71782 R2 2.05388 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06282 0.00001 0.00000 0.00007 0.00007 2.06289 R4 2.06620 0.00003 0.00000 0.00018 0.00018 2.06638 R5 2.57798 0.00010 0.00000 0.00038 0.00038 2.57836 R6 2.25374 -0.00011 0.00000 -0.00022 -0.00022 2.25352 R7 2.08311 0.00005 0.00000 0.00016 0.00016 2.08328 A1 1.85149 0.00000 0.00000 -0.00004 -0.00004 1.85145 A2 1.93034 -0.00004 0.00000 -0.00031 -0.00031 1.93003 A3 1.92900 0.00009 0.00000 0.00079 0.00079 1.92978 A4 1.91695 -0.00001 0.00000 0.00005 0.00005 1.91700 A5 1.91185 -0.00002 0.00000 -0.00021 -0.00021 1.91164 A6 1.92296 -0.00001 0.00000 -0.00027 -0.00027 1.92269 A7 2.02887 0.00003 0.00000 -0.00118 -0.00118 2.02768 A8 2.17171 -0.00006 0.00000 -0.00050 -0.00052 2.17120 A9 1.95622 0.00001 0.00000 0.00090 0.00088 1.95710 A10 2.15132 0.00027 0.00000 0.00057 0.00055 2.15187 D1 -3.08666 0.00000 0.00000 -0.00810 -0.00810 -3.09476 D2 -1.00882 -0.00003 0.00000 -0.00823 -0.00823 -1.01705 D3 1.12551 -0.00002 0.00000 -0.00825 -0.00825 1.11725 D4 1.43117 -0.00487 0.00000 0.00000 0.00000 1.43117 D5 -1.80312 -0.00230 0.00000 0.01142 0.01142 -1.79169 D6 3.03884 0.00284 0.00000 0.01267 0.01267 3.05151 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010112 0.001800 NO RMS Displacement 0.004470 0.001200 NO Predicted change in Energy=-5.273027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035436 -0.063708 0.086374 2 8 0 0.122334 0.349509 1.461197 3 6 0 1.314493 0.120969 2.084202 4 8 0 2.269061 0.829909 1.993155 5 1 0 -0.951573 0.235840 -0.256199 6 1 0 0.801686 0.432107 -0.512540 7 1 0 0.136912 -1.149377 0.004389 8 1 0 1.272949 -0.755248 2.751923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438207 0.000000 3 C 2.379372 1.364408 0.000000 4 O 3.069764 2.263228 1.192513 0.000000 5 H 1.086863 2.028706 3.259713 3.973034 0.000000 6 H 1.091636 2.089015 2.665117 2.930861 1.782736 7 H 1.093479 2.090254 2.706677 3.524035 1.780880 8 H 3.019076 2.051920 1.102422 2.020073 3.870343 6 7 8 6 H 0.000000 7 H 1.791712 0.000000 8 H 3.505513 2.999144 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.7705530 5.4559524 4.9810771 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1885683473 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.00D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000095 0.001885 0.000263 Rot= 0.999999 0.000862 0.000218 0.001370 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123135744 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926425 0.002564115 -0.000831604 2 8 -0.000780698 -0.004730079 -0.000238140 3 6 -0.001301689 0.004123783 0.004036819 4 8 0.001171602 -0.001954483 -0.002964271 5 1 -0.000000106 -0.000000192 -0.000000095 6 1 0.000000270 0.000000230 0.000001428 7 1 -0.000000228 0.000000181 0.000000720 8 1 -0.000015575 -0.000003556 -0.000004858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004730079 RMS 0.001827340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004483037 RMS 0.001163998 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 83 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.28D-06 DEPred=-5.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6841D-02 Trust test= 1.00D+00 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.03324 0.09827 0.10314 0.15362 Eigenvalues --- 0.15940 0.16599 0.19204 0.23641 0.27925 Eigenvalues --- 0.33536 0.34758 0.34773 0.34863 0.36166 Eigenvalues --- 0.40062 0.918881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.01361538D-03 Quartic linear search produced a step of 0.00040. Iteration 1 RMS(Cart)= 0.00005133 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71782 0.00000 -0.00000 0.00001 0.00001 2.71782 R2 2.05387 -0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06289 -0.00000 0.00000 -0.00000 -0.00000 2.06289 R4 2.06638 -0.00000 0.00000 0.00000 0.00000 2.06638 R5 2.57836 -0.00000 0.00000 -0.00000 -0.00000 2.57835 R6 2.25352 0.00000 -0.00000 0.00000 0.00000 2.25353 R7 2.08328 0.00000 0.00000 0.00001 0.00001 2.08328 A1 1.85145 0.00000 -0.00000 0.00002 0.00002 1.85147 A2 1.93003 -0.00000 -0.00000 -0.00001 -0.00001 1.93002 A3 1.92978 -0.00000 0.00000 -0.00001 -0.00001 1.92977 A4 1.91700 0.00000 0.00000 0.00001 0.00001 1.91701 A5 1.91164 0.00000 -0.00000 -0.00000 -0.00000 1.91164 A6 1.92269 0.00000 -0.00000 -0.00000 -0.00000 1.92269 A7 2.02768 -0.00001 -0.00000 -0.00002 -0.00002 2.02766 A8 2.17120 0.00004 -0.00000 0.00001 0.00001 2.17121 A9 1.95710 -0.00007 0.00000 -0.00011 -0.00011 1.95699 A10 2.15187 0.00018 0.00000 0.00010 0.00010 2.15197 D1 -3.09476 0.00000 -0.00000 0.00007 0.00007 -3.09470 D2 -1.01705 0.00000 -0.00000 0.00008 0.00008 -1.01698 D3 1.11725 -0.00000 -0.00000 0.00007 0.00006 1.11732 D4 1.43117 -0.00448 0.00000 0.00000 0.00000 1.43117 D5 -1.79169 -0.00247 0.00000 0.00001 0.00002 -1.79168 D6 3.05151 0.00222 0.00001 0.00001 0.00001 3.05152 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-6.562658D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4382 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3644 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0805 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5823 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5685 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8362 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5289 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.162 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1777 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4005 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.1336 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.2928 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) -177.3168 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -58.2729 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 64.014 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 82.0 -DE/DX = -0.0045 ! ! D5 D(1,2,3,8) -102.6565 -DE/DX = -0.0025 ! ! D6 D(2,3,4,8) 174.8384 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410852 RMS(Int)= 0.00216853 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00216848 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216848 Iteration 1 RMS(Cart)= 0.00145839 RMS(Int)= 0.00076970 Iteration 2 RMS(Cart)= 0.00051768 RMS(Int)= 0.00085326 Iteration 3 RMS(Cart)= 0.00018374 RMS(Int)= 0.00091730 Iteration 4 RMS(Cart)= 0.00006521 RMS(Int)= 0.00094334 Iteration 5 RMS(Cart)= 0.00002315 RMS(Int)= 0.00095296 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095642 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095765 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095809 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034824 -0.064407 0.086273 2 8 0 0.124257 0.352153 1.459928 3 6 0 1.316165 0.121231 2.082530 4 8 0 2.267575 0.835718 2.002358 5 1 0 -0.951425 0.237615 -0.256316 6 1 0 0.802298 0.427176 -0.514558 7 1 0 0.132508 -1.150634 0.007101 8 1 0 1.275094 -0.758853 2.745183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438210 0.000000 3 C 2.379356 1.364406 0.000000 4 O 3.076814 2.263157 1.192519 0.000000 5 H 1.086864 2.028720 3.259710 3.977599 0.000000 6 H 1.091636 2.089011 2.665057 2.940886 1.782741 7 H 1.093480 2.090250 2.706675 3.533434 1.780880 8 H 3.015017 2.051985 1.102427 2.019769 3.867730 6 7 8 6 H 0.000000 7 H 1.791712 0.000000 8 H 3.500873 2.992672 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.9299716 5.4356011 4.9751416 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1630131554 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.96D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004652 0.002472 0.000162 Rot= 0.999999 -0.000355 0.000665 -0.000798 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123015539 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000834973 0.002340023 -0.000686481 2 8 -0.000633351 -0.004408796 -0.000634523 3 6 -0.001486173 0.004418155 0.004843502 4 8 0.001131558 -0.002034526 -0.003164310 5 1 0.000002900 -0.000008386 -0.000005525 6 1 0.000001368 0.000025323 0.000002696 7 1 0.000004763 -0.000029260 -0.000051631 8 1 0.000143962 -0.000302533 -0.000303729 ------------------------------------------------------------------- Cartesian Forces: Max 0.004843502 RMS 0.001911752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004401937 RMS 0.001150157 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 84 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00201 0.03325 0.09828 0.10314 0.15354 Eigenvalues --- 0.15940 0.16599 0.19204 0.23642 0.27925 Eigenvalues --- 0.33536 0.34758 0.34773 0.34863 0.36166 Eigenvalues --- 0.40063 0.918881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06464455D-05 EMin= 2.01363391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00450437 RMS(Int)= 0.00001733 Iteration 2 RMS(Cart)= 0.00001828 RMS(Int)= 0.00000725 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000725 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71782 -0.00002 0.00000 -0.00025 -0.00025 2.71757 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06289 0.00001 0.00000 0.00006 0.00006 2.06296 R4 2.06638 0.00003 0.00000 0.00018 0.00018 2.06656 R5 2.57835 0.00009 0.00000 0.00034 0.00034 2.57870 R6 2.25353 -0.00010 0.00000 -0.00021 -0.00021 2.25332 R7 2.08328 0.00005 0.00000 0.00016 0.00016 2.08345 A1 1.85147 0.00000 0.00000 -0.00002 -0.00002 1.85145 A2 1.93002 -0.00004 0.00000 -0.00032 -0.00032 1.92969 A3 1.92977 0.00008 0.00000 0.00077 0.00077 1.93054 A4 1.91701 -0.00001 0.00000 0.00006 0.00006 1.91707 A5 1.91164 -0.00002 0.00000 -0.00021 -0.00021 1.91143 A6 1.92269 -0.00001 0.00000 -0.00027 -0.00027 1.92242 A7 2.02766 0.00002 0.00000 -0.00123 -0.00123 2.02644 A8 2.17107 -0.00007 0.00000 -0.00048 -0.00050 2.17057 A9 1.95719 0.00001 0.00000 0.00086 0.00084 1.95804 A10 2.15129 0.00025 0.00000 0.00056 0.00054 2.15183 D1 -3.09470 -0.00000 0.00000 -0.00814 -0.00814 -3.10283 D2 -1.01698 -0.00003 0.00000 -0.00825 -0.00825 -1.02523 D3 1.11732 -0.00002 0.00000 -0.00829 -0.00829 1.10903 D4 1.44862 -0.00440 0.00000 0.00000 0.00000 1.44862 D5 -1.78207 -0.00203 0.00000 0.01149 0.01149 -1.77058 D6 3.04286 0.00261 0.00000 0.01274 0.01274 3.05560 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010131 0.001800 NO RMS Displacement 0.004505 0.001200 NO Predicted change in Energy=-5.318375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035344 -0.063848 0.087271 2 8 0 0.124060 0.357514 1.459369 3 6 0 1.314488 0.122860 2.083803 4 8 0 2.269052 0.832708 2.001608 5 1 0 -0.952039 0.233854 -0.255830 6 1 0 0.801011 0.428493 -0.515305 7 1 0 0.136584 -1.150038 0.010798 8 1 0 1.272796 -0.761543 2.740788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438078 0.000000 3 C 2.378488 1.364587 0.000000 4 O 3.075377 2.262923 1.192406 0.000000 5 H 1.086863 2.028593 3.259347 3.978703 0.000000 6 H 1.091670 2.088693 2.666914 2.941663 1.782806 7 H 1.093575 2.090748 2.702790 3.527325 1.780827 8 H 3.009853 2.052783 1.102513 2.020036 3.862696 6 7 8 6 H 0.000000 7 H 1.791649 0.000000 8 H 3.498701 2.982407 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.9064872 5.4388196 4.9792689 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1758663737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.96D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000096 0.001891 0.000263 Rot= 0.999999 0.000862 0.000220 0.001372 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123020858 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000846435 0.002279206 -0.000757013 2 8 -0.000721007 -0.004193945 -0.000197985 3 6 -0.001165796 0.003639986 0.003618762 4 8 0.001054702 -0.001722271 -0.002661273 5 1 -0.000000100 -0.000000190 -0.000000121 6 1 0.000000242 0.000000233 0.000001387 7 1 -0.000000192 0.000000232 0.000000786 8 1 -0.000014283 -0.000003251 -0.000004542 ------------------------------------------------------------------- Cartesian Forces: Max 0.004193945 RMS 0.001626573 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004007411 RMS 0.001040457 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 84 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.32D-06 DEPred=-5.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.4853D-01 6.7166D-02 Trust test= 1.00D+00 RLast= 2.24D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03313 0.09825 0.10314 0.15364 Eigenvalues --- 0.15942 0.16599 0.19203 0.23640 0.27948 Eigenvalues --- 0.33535 0.34758 0.34773 0.34863 0.36166 Eigenvalues --- 0.40080 0.918911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.01662211D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00005047 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71757 0.00000 -0.00000 0.00001 0.00001 2.71758 R2 2.05387 -0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R4 2.06656 -0.00000 0.00000 0.00000 0.00000 2.06656 R5 2.57870 -0.00000 0.00000 -0.00000 -0.00000 2.57869 R6 2.25332 0.00000 -0.00000 0.00000 0.00000 2.25332 R7 2.08345 0.00000 0.00000 0.00001 0.00001 2.08345 A1 1.85145 0.00000 -0.00000 0.00002 0.00002 1.85147 A2 1.92969 -0.00000 -0.00000 -0.00001 -0.00001 1.92968 A3 1.93054 -0.00000 0.00000 -0.00001 -0.00001 1.93053 A4 1.91707 0.00000 0.00000 0.00001 0.00001 1.91708 A5 1.91143 0.00000 -0.00000 -0.00000 -0.00000 1.91143 A6 1.92242 0.00000 -0.00000 0.00000 -0.00000 1.92242 A7 2.02644 -0.00001 -0.00000 -0.00002 -0.00002 2.02641 A8 2.17057 0.00003 -0.00000 0.00001 0.00001 2.17058 A9 1.95804 -0.00006 0.00000 -0.00010 -0.00010 1.95793 A10 2.15183 0.00015 0.00000 0.00009 0.00009 2.15192 D1 -3.10283 0.00000 -0.00000 0.00007 0.00007 -3.10276 D2 -1.02523 0.00000 -0.00000 0.00009 0.00008 -1.02514 D3 1.10903 -0.00000 -0.00000 0.00007 0.00007 1.10910 D4 1.44862 -0.00401 0.00000 0.00000 0.00000 1.44862 D5 -1.77058 -0.00220 0.00000 0.00001 0.00002 -1.77056 D6 3.05560 0.00199 0.00000 0.00001 0.00001 3.05562 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000134 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-6.923431D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4381 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3646 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0803 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5631 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6118 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8401 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5171 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1465 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1062 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3643 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.1872 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.2907 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) -177.7792 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -58.7412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 63.5426 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 83.0 -DE/DX = -0.004 ! ! D5 D(1,2,3,8) -101.4466 -DE/DX = -0.0022 ! ! D6 D(2,3,4,8) 175.0732 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411083 RMS(Int)= 0.00216834 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00216829 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216829 Iteration 1 RMS(Cart)= 0.00145896 RMS(Int)= 0.00076951 Iteration 2 RMS(Cart)= 0.00051780 RMS(Int)= 0.00085305 Iteration 3 RMS(Cart)= 0.00018376 RMS(Int)= 0.00091705 Iteration 4 RMS(Cart)= 0.00006521 RMS(Int)= 0.00094308 Iteration 5 RMS(Cart)= 0.00002314 RMS(Int)= 0.00095269 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095614 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095738 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095781 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034728 -0.064547 0.087172 2 8 0 0.126008 0.360142 1.458079 3 6 0 1.316173 0.123130 2.082119 4 8 0 2.267544 0.838438 2.010869 5 1 0 -0.951907 0.235621 -0.255933 6 1 0 0.801596 0.423564 -0.517315 7 1 0 0.132187 -1.151278 0.013510 8 1 0 1.274968 -0.765070 2.733999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438081 0.000000 3 C 2.378473 1.364585 0.000000 4 O 3.082443 2.262856 1.192412 0.000000 5 H 1.086863 2.028607 3.259345 3.983295 0.000000 6 H 1.091670 2.088689 2.666853 2.951751 1.782811 7 H 1.093576 2.090743 2.702791 3.536687 1.780828 8 H 3.005764 2.052847 1.102518 2.019742 3.860058 6 7 8 6 H 0.000000 7 H 1.791650 0.000000 8 H 3.493991 2.975931 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.0687409 5.4185159 4.9732828 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1503486763 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.92D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004690 0.002465 0.000149 Rot= 0.999999 -0.000352 0.000672 -0.000786 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122913559 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000753140 0.002056693 -0.000610774 2 8 -0.000561271 -0.003875140 -0.000591509 3 6 -0.001358670 0.003933036 0.004423911 4 8 0.001013772 -0.001802690 -0.002860163 5 1 0.000002830 -0.000008525 -0.000005422 6 1 0.000000561 0.000024724 0.000003153 7 1 0.000005327 -0.000029277 -0.000050337 8 1 0.000144311 -0.000298822 -0.000308859 ------------------------------------------------------------------- Cartesian Forces: Max 0.004423911 RMS 0.001712761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003924368 RMS 0.001026998 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 85 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03314 0.09826 0.10314 0.15357 Eigenvalues --- 0.15941 0.16599 0.19203 0.23641 0.27948 Eigenvalues --- 0.33535 0.34758 0.34773 0.34863 0.36166 Eigenvalues --- 0.40080 0.918911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07222334D-05 EMin= 2.01664083D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00453633 RMS(Int)= 0.00001749 Iteration 2 RMS(Cart)= 0.00001840 RMS(Int)= 0.00000732 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000732 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71758 -0.00002 0.00000 -0.00025 -0.00025 2.71733 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06296 0.00001 0.00000 0.00006 0.00006 2.06302 R4 2.06656 0.00003 0.00000 0.00018 0.00018 2.06674 R5 2.57869 0.00008 0.00000 0.00031 0.00031 2.57900 R6 2.25333 -0.00010 0.00000 -0.00021 -0.00021 2.25313 R7 2.08346 0.00005 0.00000 0.00017 0.00017 2.08362 A1 1.85147 0.00000 0.00000 0.00000 0.00000 1.85147 A2 1.92968 -0.00004 0.00000 -0.00034 -0.00034 1.92935 A3 1.93053 0.00008 0.00000 0.00075 0.00075 1.93128 A4 1.91708 -0.00001 0.00000 0.00007 0.00007 1.91715 A5 1.91143 -0.00002 0.00000 -0.00020 -0.00020 1.91123 A6 1.92242 -0.00001 0.00000 -0.00027 -0.00027 1.92215 A7 2.02641 0.00002 0.00000 -0.00126 -0.00126 2.02515 A8 2.17045 -0.00007 0.00000 -0.00047 -0.00049 2.16995 A9 1.95813 0.00002 0.00000 0.00083 0.00081 1.95893 A10 2.15127 0.00022 0.00000 0.00055 0.00053 2.15180 D1 -3.10276 -0.00000 0.00000 -0.00816 -0.00816 -3.11093 D2 -1.02514 -0.00003 0.00000 -0.00826 -0.00826 -1.03340 D3 1.10910 -0.00002 0.00000 -0.00832 -0.00832 1.10078 D4 1.46608 -0.00392 0.00000 0.00000 0.00000 1.46608 D5 -1.76096 -0.00177 0.00000 0.01155 0.01155 -1.74940 D6 3.04696 0.00237 0.00000 0.01280 0.01280 3.05976 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010139 0.001800 NO RMS Displacement 0.004537 0.001200 NO Predicted change in Energy=-5.357080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035262 -0.063987 0.088189 2 8 0 0.125833 0.365507 1.457508 3 6 0 1.314468 0.124750 2.083387 4 8 0 2.269015 0.835425 2.010122 5 1 0 -0.952510 0.231841 -0.255413 6 1 0 0.800325 0.424864 -0.518043 7 1 0 0.136294 -1.150668 0.017252 8 1 0 1.272611 -0.767733 2.729498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437952 0.000000 3 C 2.377563 1.364749 0.000000 4 O 3.080978 2.262616 1.192303 0.000000 5 H 1.086862 2.028495 3.258933 3.984367 0.000000 6 H 1.091702 2.088364 2.668679 2.952495 1.782880 7 H 1.093670 2.091228 2.698833 3.530524 1.780778 8 H 3.000468 2.053605 1.102605 2.020010 3.854868 6 7 8 6 H 0.000000 7 H 1.791585 0.000000 8 H 3.491685 2.965491 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.0447345 5.4218338 4.9775091 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1638475362 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.92D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000094 0.001896 0.000263 Rot= 0.999999 0.000861 0.000223 0.001373 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122918917 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000760953 0.001994540 -0.000678255 2 8 -0.000654595 -0.003661043 -0.000161164 3 6 -0.001028602 0.003163089 0.003193732 4 8 0.000935220 -0.001493977 -0.002352157 5 1 -0.000000095 -0.000000190 -0.000000150 6 1 0.000000212 0.000000230 0.000001339 7 1 -0.000000156 0.000000281 0.000000851 8 1 -0.000012937 -0.000002930 -0.000004196 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661043 RMS 0.001425621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003527197 RMS 0.000915739 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 85 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.36D-06 DEPred=-5.36D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7439D-02 Trust test= 1.00D+00 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03303 0.09823 0.10314 0.15366 Eigenvalues --- 0.15944 0.16599 0.19202 0.23638 0.27970 Eigenvalues --- 0.33534 0.34758 0.34774 0.34863 0.36165 Eigenvalues --- 0.40096 0.918961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.01953877D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00004949 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71733 0.00000 -0.00000 0.00001 0.00001 2.71734 R2 2.05387 -0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06302 -0.00000 0.00000 -0.00000 -0.00000 2.06302 R4 2.06674 -0.00000 0.00000 0.00000 0.00000 2.06674 R5 2.57900 -0.00000 0.00000 -0.00000 -0.00000 2.57900 R6 2.25313 0.00000 -0.00000 0.00000 0.00000 2.25313 R7 2.08362 0.00000 0.00000 0.00001 0.00001 2.08363 A1 1.85147 0.00000 0.00000 0.00002 0.00002 1.85148 A2 1.92935 -0.00000 -0.00000 -0.00001 -0.00001 1.92934 A3 1.93128 -0.00000 0.00000 -0.00001 -0.00001 1.93126 A4 1.91715 0.00000 0.00000 0.00001 0.00001 1.91715 A5 1.91123 0.00000 -0.00000 -0.00000 -0.00000 1.91123 A6 1.92215 0.00000 -0.00000 0.00000 0.00000 1.92215 A7 2.02515 -0.00001 -0.00000 -0.00002 -0.00002 2.02513 A8 2.16995 0.00003 -0.00000 0.00001 0.00001 2.16997 A9 1.95893 -0.00005 0.00000 -0.00010 -0.00010 1.95884 A10 2.15180 0.00013 0.00000 0.00008 0.00008 2.15188 D1 -3.11093 0.00000 -0.00000 0.00008 0.00008 -3.11085 D2 -1.03340 0.00000 -0.00000 0.00009 0.00009 -1.03331 D3 1.10078 -0.00000 -0.00000 0.00008 0.00007 1.10085 D4 1.46608 -0.00353 0.00000 0.00000 0.00000 1.46608 D5 -1.74940 -0.00194 0.00000 0.00001 0.00002 -1.74939 D6 3.05976 0.00175 0.00000 0.00001 0.00001 3.05977 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000131 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-7.468088D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3647 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0811 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5433 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.654 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8445 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5055 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1311 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0326 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3292 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.2387 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.2891 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -178.2429 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -59.2097 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 63.0698 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 84.0 -DE/DX = -0.0035 ! ! D5 D(1,2,3,8) -100.2334 -DE/DX = -0.0019 ! ! D6 D(2,3,4,8) 175.3113 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411309 RMS(Int)= 0.00216817 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00216812 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216812 Iteration 1 RMS(Cart)= 0.00145953 RMS(Int)= 0.00076933 Iteration 2 RMS(Cart)= 0.00051792 RMS(Int)= 0.00085285 Iteration 3 RMS(Cart)= 0.00018377 RMS(Int)= 0.00091683 Iteration 4 RMS(Cart)= 0.00006520 RMS(Int)= 0.00094284 Iteration 5 RMS(Cart)= 0.00002314 RMS(Int)= 0.00095244 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095589 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095712 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095756 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034640 -0.064687 0.088092 2 8 0 0.127807 0.368118 1.456198 3 6 0 1.316166 0.125030 2.081691 4 8 0 2.267484 0.841075 2.019439 5 1 0 -0.952395 0.233599 -0.255502 6 1 0 0.800880 0.419936 -0.520045 7 1 0 0.131904 -1.151891 0.019964 8 1 0 1.274811 -0.771181 2.722663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437955 0.000000 3 C 2.377549 1.364747 0.000000 4 O 3.088057 2.262553 1.192309 0.000000 5 H 1.086862 2.028509 3.258931 3.988985 0.000000 6 H 1.091702 2.088360 2.668618 2.962645 1.782884 7 H 1.093671 2.091223 2.698837 3.539847 1.780778 8 H 2.996351 2.053668 1.102609 2.019726 3.852206 6 7 8 6 H 0.000000 7 H 1.791586 0.000000 8 H 3.486907 2.959012 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.2098469 5.4015831 4.9714726 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1383725675 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004728 0.002457 0.000136 Rot= 0.999999 -0.000350 0.000679 -0.000773 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122824637 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000665911 0.001774078 -0.000531195 2 8 -0.000482513 -0.003345808 -0.000551568 3 6 -0.001230001 0.003455259 0.003997469 4 8 0.000893624 -0.001574929 -0.002550187 5 1 0.000002770 -0.000008658 -0.000005360 6 1 -0.000000272 0.000024116 0.000003575 7 1 0.000005874 -0.000029222 -0.000048948 8 1 0.000144606 -0.000294837 -0.000313785 ------------------------------------------------------------------- Cartesian Forces: Max 0.003997469 RMS 0.001514219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003442783 RMS 0.000903054 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 86 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03303 0.09824 0.10315 0.15359 Eigenvalues --- 0.15943 0.16599 0.19202 0.23640 0.27970 Eigenvalues --- 0.33534 0.34758 0.34774 0.34863 0.36165 Eigenvalues --- 0.40096 0.918961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07841823D-05 EMin= 2.01955758D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00456443 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000739 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000739 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71734 -0.00002 0.00000 -0.00024 -0.00024 2.71710 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06302 0.00001 0.00000 0.00006 0.00006 2.06307 R4 2.06674 0.00003 0.00000 0.00018 0.00018 2.06692 R5 2.57900 0.00007 0.00000 0.00027 0.00027 2.57927 R6 2.25314 -0.00010 0.00000 -0.00020 -0.00020 2.25294 R7 2.08363 0.00005 0.00000 0.00017 0.00017 2.08380 A1 1.85148 0.00000 0.00000 0.00002 0.00002 1.85150 A2 1.92934 -0.00004 0.00000 -0.00035 -0.00035 1.92899 A3 1.93126 0.00008 0.00000 0.00072 0.00072 1.93199 A4 1.91716 -0.00001 0.00000 0.00008 0.00008 1.91723 A5 1.91123 -0.00002 0.00000 -0.00020 -0.00020 1.91103 A6 1.92215 -0.00001 0.00000 -0.00027 -0.00027 1.92188 A7 2.02513 0.00002 0.00000 -0.00130 -0.00130 2.02383 A8 2.16984 -0.00008 0.00000 -0.00046 -0.00048 2.16936 A9 1.95903 0.00002 0.00000 0.00079 0.00077 1.95979 A10 2.15126 0.00020 0.00000 0.00054 0.00052 2.15178 D1 -3.11085 -0.00000 0.00000 -0.00819 -0.00819 -3.11903 D2 -1.03331 -0.00003 0.00000 -0.00827 -0.00827 -1.04158 D3 1.10085 -0.00002 0.00000 -0.00835 -0.00835 1.09250 D4 1.48353 -0.00344 0.00000 0.00000 0.00000 1.48353 D5 -1.73979 -0.00150 0.00000 0.01160 0.01161 -1.72818 D6 3.05111 0.00214 0.00000 0.01285 0.01285 3.06397 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010137 0.001800 NO RMS Displacement 0.004566 0.001200 NO Predicted change in Energy=-5.388823D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035187 -0.064126 0.089125 2 8 0 0.127656 0.373483 1.455614 3 6 0 1.314434 0.126639 2.082956 4 8 0 2.268949 0.838063 2.018701 5 1 0 -0.952986 0.229804 -0.254949 6 1 0 0.799625 0.421218 -0.520755 7 1 0 0.136037 -1.151268 0.023746 8 1 0 1.272395 -0.773813 2.718062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437827 0.000000 3 C 2.376599 1.364892 0.000000 4 O 3.086568 2.262308 1.192205 0.000000 5 H 1.086862 2.028413 3.258471 3.990028 0.000000 6 H 1.091731 2.088027 2.670415 2.963361 1.782957 7 H 1.093765 2.091693 2.694811 3.533637 1.780731 8 H 2.990928 2.054383 1.102698 2.019993 3.846865 6 7 8 6 H 0.000000 7 H 1.791519 0.000000 8 H 3.484473 2.948410 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.1854107 5.4049872 4.9757856 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1524833755 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000090 0.001899 0.000262 Rot= 0.999999 0.000859 0.000225 0.001374 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122830025 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000670200 0.001710881 -0.000595533 2 8 -0.000581727 -0.003132764 -0.000127741 3 6 -0.000890234 0.002694278 0.002762801 4 8 0.000813336 -0.001270151 -0.002037725 5 1 -0.000000089 -0.000000194 -0.000000182 6 1 0.000000181 0.000000217 0.000001286 7 1 -0.000000124 0.000000330 0.000000916 8 1 -0.000011543 -0.000002596 -0.000003821 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132764 RMS 0.001224947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003043480 RMS 0.000790125 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 86 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.39D-06 DEPred=-5.39D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7660D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03294 0.09822 0.10315 0.15368 Eigenvalues --- 0.15946 0.16599 0.19201 0.23638 0.27992 Eigenvalues --- 0.33533 0.34758 0.34774 0.34863 0.36165 Eigenvalues --- 0.40110 0.919011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.02237589D-03 Quartic linear search produced a step of 0.00011. Iteration 1 RMS(Cart)= 0.00004867 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71710 0.00000 -0.00000 0.00000 0.00000 2.71710 R2 2.05387 -0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 R4 2.06692 -0.00000 0.00000 0.00000 0.00000 2.06692 R5 2.57927 -0.00000 0.00000 -0.00001 -0.00001 2.57927 R6 2.25294 0.00000 -0.00000 0.00000 0.00000 2.25295 R7 2.08380 0.00000 0.00000 0.00001 0.00001 2.08380 A1 1.85150 0.00000 0.00000 0.00002 0.00002 1.85152 A2 1.92899 -0.00000 -0.00000 -0.00001 -0.00001 1.92898 A3 1.93199 -0.00000 0.00000 -0.00001 -0.00001 1.93198 A4 1.91723 0.00000 0.00000 0.00001 0.00001 1.91724 A5 1.91103 0.00000 -0.00000 -0.00000 -0.00000 1.91103 A6 1.92188 0.00000 -0.00000 0.00000 0.00000 1.92188 A7 2.02383 -0.00001 -0.00000 -0.00002 -0.00002 2.02382 A8 2.16936 0.00003 -0.00000 0.00002 0.00002 2.16938 A9 1.95979 -0.00004 0.00000 -0.00009 -0.00009 1.95970 A10 2.15178 0.00011 0.00000 0.00007 0.00007 2.15185 D1 -3.11903 0.00000 -0.00000 0.00008 0.00008 -3.11895 D2 -1.04158 0.00000 -0.00000 0.00009 0.00009 -1.04149 D3 1.09250 -0.00000 -0.00000 0.00008 0.00008 1.09258 D4 1.48353 -0.00304 0.00000 0.00000 0.00000 1.48353 D5 -1.72818 -0.00167 0.00000 0.00001 0.00002 -1.72816 D6 3.06397 0.00151 0.00000 0.00001 0.00001 3.06398 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-8.364717D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4378 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0831 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.523 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6948 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8494 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4942 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1157 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9571 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2953 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.2878 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.288 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -178.7075 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -59.6782 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 62.5957 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 85.0 -DE/DX = -0.003 ! ! D5 D(1,2,3,8) -99.0174 -DE/DX = -0.0017 ! ! D6 D(2,3,4,8) 175.5523 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411530 RMS(Int)= 0.00216801 Iteration 2 RMS(Cart)= 0.00001487 RMS(Int)= 0.00216796 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216796 Iteration 1 RMS(Cart)= 0.00146009 RMS(Int)= 0.00076917 Iteration 2 RMS(Cart)= 0.00051805 RMS(Int)= 0.00085267 Iteration 3 RMS(Cart)= 0.00018379 RMS(Int)= 0.00091661 Iteration 4 RMS(Cart)= 0.00006520 RMS(Int)= 0.00094261 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095221 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095565 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095688 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095732 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034560 -0.064826 0.089030 2 8 0 0.129654 0.376077 1.454283 3 6 0 1.316146 0.126927 2.081248 4 8 0 2.267394 0.843632 2.028072 5 1 0 -0.952888 0.231554 -0.255024 6 1 0 0.800151 0.416291 -0.522750 7 1 0 0.131656 -1.152475 0.026459 8 1 0 1.274624 -0.777181 2.711181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437830 0.000000 3 C 2.376587 1.364889 0.000000 4 O 3.093660 2.262250 1.192211 0.000000 5 H 1.086862 2.028427 3.258471 3.994670 0.000000 6 H 1.091731 2.088023 2.670354 2.973570 1.782961 7 H 1.093766 2.091687 2.694818 3.542919 1.780731 8 H 2.986785 2.054447 1.102701 2.019719 3.844181 6 7 8 6 H 0.000000 7 H 1.791520 0.000000 8 H 3.479628 2.941931 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.3534051 5.3847949 4.9696991 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1270563242 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.84D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004765 0.002449 0.000122 Rot= 0.999999 -0.000347 0.000686 -0.000760 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122748849 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000573505 0.001492917 -0.000447954 2 8 -0.000397366 -0.002822165 -0.000514775 3 6 -0.001100281 0.002985977 0.003565262 4 8 0.000771297 -0.001351774 -0.002235191 5 1 0.000002723 -0.000008780 -0.000005340 6 1 -0.000001130 0.000023502 0.000003960 7 1 0.000006403 -0.000029094 -0.000047470 8 1 0.000144849 -0.000290583 -0.000318492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003565262 RMS 0.001316761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002958275 RMS 0.000778724 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 87 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03294 0.09822 0.10315 0.15361 Eigenvalues --- 0.15945 0.16599 0.19201 0.23639 0.27992 Eigenvalues --- 0.33533 0.34758 0.34774 0.34863 0.36165 Eigenvalues --- 0.40111 0.919011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08317845D-05 EMin= 2.02239470D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00458834 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00001855 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71710 -0.00002 0.00000 -0.00024 -0.00024 2.71687 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06307 0.00001 0.00000 0.00005 0.00005 2.06312 R4 2.06692 0.00003 0.00000 0.00018 0.00018 2.06709 R5 2.57927 0.00006 0.00000 0.00024 0.00024 2.57951 R6 2.25295 -0.00010 0.00000 -0.00019 -0.00019 2.25276 R7 2.08380 0.00005 0.00000 0.00017 0.00017 2.08397 A1 1.85151 0.00000 0.00000 0.00004 0.00004 1.85155 A2 1.92898 -0.00004 0.00000 -0.00036 -0.00036 1.92862 A3 1.93198 0.00008 0.00000 0.00070 0.00070 1.93268 A4 1.91724 -0.00001 0.00000 0.00009 0.00009 1.91733 A5 1.91103 -0.00002 0.00000 -0.00019 -0.00019 1.91084 A6 1.92188 -0.00001 0.00000 -0.00027 -0.00027 1.92161 A7 2.02382 0.00002 0.00000 -0.00132 -0.00132 2.02249 A8 2.16926 -0.00008 0.00000 -0.00045 -0.00047 2.16879 A9 1.95988 0.00003 0.00000 0.00074 0.00072 1.96061 A10 2.15126 0.00017 0.00000 0.00053 0.00051 2.15177 D1 -3.11895 -0.00000 0.00000 -0.00820 -0.00820 -3.12715 D2 -1.04149 -0.00003 0.00000 -0.00826 -0.00826 -1.04975 D3 1.09258 -0.00002 0.00000 -0.00837 -0.00837 1.08421 D4 1.50098 -0.00296 0.00000 0.00000 0.00000 1.50098 D5 -1.71857 -0.00124 0.00000 0.01165 0.01165 -1.70692 D6 3.05532 0.00190 0.00000 0.01289 0.01289 3.06821 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010124 0.001800 NO RMS Displacement 0.004590 0.001200 NO Predicted change in Energy=-5.413341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035120 -0.064266 0.090077 2 8 0 0.129530 0.381434 1.453686 3 6 0 1.314388 0.128525 2.082509 4 8 0 2.268853 0.840623 2.027346 5 1 0 -0.953468 0.227747 -0.254437 6 1 0 0.798910 0.417553 -0.523445 7 1 0 0.135811 -1.151838 0.030277 8 1 0 1.272153 -0.779778 2.706487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437704 0.000000 3 C 2.375601 1.365016 0.000000 4 O 3.092151 2.261999 1.192111 0.000000 5 H 1.086861 2.028347 3.257964 3.995685 0.000000 6 H 1.091758 2.087683 2.672124 2.974265 1.783037 7 H 1.093859 2.092141 2.690730 3.536672 1.780687 8 H 2.981243 2.055118 1.102791 2.019986 3.838693 6 7 8 6 H 0.000000 7 H 1.791451 0.000000 8 H 3.477070 2.931177 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.3286410 5.3882713 4.9740855 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1417414880 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.83D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000082 0.001901 0.000260 Rot= 0.999999 0.000856 0.000228 0.001373 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122754261 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000574419 0.001428973 -0.000509072 2 8 -0.000502699 -0.002610462 -0.000097759 3 6 -0.000750820 0.002234693 0.002327067 4 8 0.000689234 -0.001051325 -0.001718811 5 1 -0.000000083 -0.000000199 -0.000000219 6 1 0.000000150 0.000000196 0.000001228 7 1 -0.000000094 0.000000378 0.000000981 8 1 -0.000010107 -0.000002253 -0.000003416 ------------------------------------------------------------------- Cartesian Forces: Max 0.002610462 RMS 0.001025009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002557373 RMS 0.000663902 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 87 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.41D-06 DEPred=-5.41D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7827D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.03286 0.09820 0.10314 0.15369 Eigenvalues --- 0.15947 0.16600 0.19201 0.23637 0.28013 Eigenvalues --- 0.33532 0.34758 0.34775 0.34863 0.36165 Eigenvalues --- 0.40123 0.919061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.02513456D-03 Quartic linear search produced a step of -0.00002. Iteration 1 RMS(Cart)= 0.00004784 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71687 0.00000 0.00000 0.00000 0.00000 2.71687 R2 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R4 2.06709 -0.00000 -0.00000 -0.00000 -0.00000 2.06709 R5 2.57951 -0.00000 -0.00000 -0.00001 -0.00001 2.57950 R6 2.25276 0.00000 0.00000 0.00000 0.00000 2.25277 R7 2.08397 0.00000 -0.00000 0.00000 0.00000 2.08398 A1 1.85155 0.00000 -0.00000 0.00002 0.00002 1.85157 A2 1.92862 -0.00000 0.00000 -0.00001 -0.00001 1.92862 A3 1.93268 -0.00000 -0.00000 -0.00001 -0.00001 1.93266 A4 1.91733 0.00000 -0.00000 0.00001 0.00001 1.91733 A5 1.91084 0.00000 0.00000 -0.00000 -0.00000 1.91084 A6 1.92161 0.00000 0.00000 0.00000 0.00000 1.92162 A7 2.02249 -0.00001 0.00000 -0.00001 -0.00001 2.02248 A8 2.16879 0.00002 0.00000 0.00002 0.00002 2.16881 A9 1.96061 -0.00004 -0.00000 -0.00008 -0.00008 1.96053 A10 2.15177 0.00009 -0.00000 0.00006 0.00006 2.15183 D1 -3.12715 0.00000 0.00000 0.00008 0.00008 -3.12707 D2 -1.04975 0.00000 0.00000 0.00010 0.00010 -1.04965 D3 1.08421 -0.00000 0.00000 0.00008 0.00008 1.08429 D4 1.50098 -0.00256 -0.00000 0.00000 0.00000 1.50098 D5 -1.70692 -0.00141 -0.00000 0.00001 0.00001 -1.70690 D6 3.06821 0.00127 -0.00000 0.00001 0.00001 3.06822 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-9.679715D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4377 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.365 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0862 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.5021 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.7342 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8548 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4833 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1004 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8803 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2626 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.3346 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2875 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -179.1727 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -60.1464 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 62.1207 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 86.0 -DE/DX = -0.0026 ! ! D5 D(1,2,3,8) -97.7992 -DE/DX = -0.0014 ! ! D6 D(2,3,4,8) 175.7954 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411744 RMS(Int)= 0.00216785 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00216781 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216781 Iteration 1 RMS(Cart)= 0.00146064 RMS(Int)= 0.00076902 Iteration 2 RMS(Cart)= 0.00051817 RMS(Int)= 0.00085249 Iteration 3 RMS(Cart)= 0.00018381 RMS(Int)= 0.00091642 Iteration 4 RMS(Cart)= 0.00006520 RMS(Int)= 0.00094240 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095199 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095543 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095666 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095710 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034487 -0.064965 0.089983 2 8 0 0.131554 0.384011 1.452334 3 6 0 1.316113 0.128821 2.080790 4 8 0 2.267273 0.846110 2.036771 5 1 0 -0.953388 0.229489 -0.254497 6 1 0 0.799407 0.412628 -0.525432 7 1 0 0.131438 -1.153028 0.032989 8 1 0 1.274411 -0.783065 2.699562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437707 0.000000 3 C 2.375591 1.365013 0.000000 4 O 3.099253 2.261946 1.192118 0.000000 5 H 1.086861 2.028361 3.257965 4.000348 0.000000 6 H 1.091758 2.087680 2.672064 2.984530 1.783041 7 H 1.093860 2.092135 2.690741 3.545911 1.780688 8 H 2.977076 2.055181 1.102794 2.019722 3.835990 6 7 8 6 H 0.000000 7 H 1.791451 0.000000 8 H 3.472161 2.924701 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.4995399 5.3681432 4.9679493 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1163680809 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.80D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004801 0.002440 0.000107 Rot= 0.999999 -0.000344 0.000693 -0.000747 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122686242 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000476176 0.001213958 -0.000361283 2 8 -0.000306166 -0.002305551 -0.000481178 3 6 -0.000969621 0.002526317 0.003128406 4 8 0.000646980 -0.001133752 -0.001916015 5 1 0.000002688 -0.000008892 -0.000005360 6 1 -0.000002011 0.000022881 0.000004306 7 1 0.000006911 -0.000028887 -0.000045911 8 1 0.000145043 -0.000286073 -0.000322965 ------------------------------------------------------------------- Cartesian Forces: Max 0.003128406 RMS 0.001121143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002471962 RMS 0.000654500 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 88 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.03286 0.09820 0.10315 0.15362 Eigenvalues --- 0.15947 0.16600 0.19201 0.23638 0.28013 Eigenvalues --- 0.33532 0.34758 0.34775 0.34863 0.36165 Eigenvalues --- 0.40124 0.919061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08646266D-05 EMin= 2.02515328D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00460742 RMS(Int)= 0.00001776 Iteration 2 RMS(Cart)= 0.00001857 RMS(Int)= 0.00000749 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000749 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71687 -0.00002 0.00000 -0.00023 -0.00023 2.71664 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06312 0.00001 0.00000 0.00005 0.00005 2.06317 R4 2.06709 0.00003 0.00000 0.00017 0.00017 2.06727 R5 2.57950 0.00005 0.00000 0.00020 0.00020 2.57970 R6 2.25278 -0.00010 0.00000 -0.00018 -0.00018 2.25260 R7 2.08398 0.00005 0.00000 0.00017 0.00017 2.08415 A1 1.85157 0.00000 0.00000 0.00006 0.00006 1.85163 A2 1.92862 -0.00004 0.00000 -0.00036 -0.00036 1.92825 A3 1.93266 0.00008 0.00000 0.00068 0.00068 1.93334 A4 1.91733 -0.00001 0.00000 0.00009 0.00009 1.91743 A5 1.91084 -0.00002 0.00000 -0.00018 -0.00018 1.91066 A6 1.92162 -0.00001 0.00000 -0.00027 -0.00027 1.92135 A7 2.02248 0.00002 0.00000 -0.00135 -0.00135 2.02113 A8 2.16870 -0.00009 0.00000 -0.00043 -0.00045 2.16824 A9 1.96070 0.00003 0.00000 0.00070 0.00068 1.96138 A10 2.15127 0.00015 0.00000 0.00052 0.00050 2.15177 D1 -3.12707 -0.00000 0.00000 -0.00821 -0.00821 -3.13528 D2 -1.04965 -0.00003 0.00000 -0.00826 -0.00826 -1.05791 D3 1.08429 -0.00002 0.00000 -0.00838 -0.00838 1.07591 D4 1.51844 -0.00247 0.00000 0.00000 0.00000 1.51844 D5 -1.69731 -0.00097 0.00000 0.01168 0.01168 -1.68563 D6 3.05956 0.00166 0.00000 0.01292 0.01292 3.07248 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010098 0.001800 NO RMS Displacement 0.004609 0.001200 NO Predicted change in Energy=-5.430417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035058 -0.064408 0.091043 2 8 0 0.131459 0.389355 1.451723 3 6 0 1.314333 0.130406 2.082047 4 8 0 2.268724 0.843107 2.036062 5 1 0 -0.953957 0.225674 -0.253877 6 1 0 0.798181 0.413869 -0.526115 7 1 0 0.135611 -1.152379 0.036838 8 1 0 1.271887 -0.785624 2.694779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437583 0.000000 3 C 2.374573 1.365120 0.000000 4 O 3.097732 2.261690 1.192023 0.000000 5 H 1.086861 2.028297 3.257416 4.001339 0.000000 6 H 1.091782 2.087333 2.673812 2.985212 1.783120 7 H 1.093952 2.092572 2.686597 3.539637 1.780647 8 H 2.971421 2.055806 1.102884 2.019989 3.830363 6 7 8 6 H 0.000000 7 H 1.791381 0.000000 8 H 3.469487 2.913809 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.4745589 5.3716773 4.9723949 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1315861011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.79D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000070 0.001902 0.000257 Rot= 0.999999 0.000853 0.000231 0.001370 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122691671 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000473882 0.001149550 -0.000419112 2 8 -0.000417844 -0.002095457 -0.000071239 3 6 -0.000610484 0.001785424 0.001887653 4 8 0.000563107 -0.000838012 -0.001396271 5 1 -0.000000075 -0.000000203 -0.000000259 6 1 0.000000117 0.000000174 0.000001166 7 1 -0.000000067 0.000000427 0.000001042 8 1 -0.000008636 -0.000001904 -0.000002981 ------------------------------------------------------------------- Cartesian Forces: Max 0.002095457 RMS 0.000826261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002070005 RMS 0.000537364 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 88 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.43D-06 DEPred=-5.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7938D-02 Trust test= 1.00D+00 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.03279 0.09819 0.10314 0.15370 Eigenvalues --- 0.15949 0.16600 0.19200 0.23637 0.28033 Eigenvalues --- 0.33531 0.34758 0.34775 0.34863 0.36165 Eigenvalues --- 0.40134 0.919121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.02779796D-03 Quartic linear search produced a step of -0.00016. Iteration 1 RMS(Cart)= 0.00004657 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71664 0.00000 0.00000 0.00000 0.00000 2.71664 R2 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 R4 2.06727 -0.00000 -0.00000 -0.00000 -0.00000 2.06727 R5 2.57970 -0.00000 -0.00000 -0.00001 -0.00001 2.57970 R6 2.25260 0.00000 0.00000 0.00000 0.00000 2.25260 R7 2.08415 0.00000 -0.00000 0.00000 0.00000 2.08415 A1 1.85163 0.00000 -0.00000 0.00002 0.00002 1.85164 A2 1.92825 -0.00000 0.00000 -0.00001 -0.00001 1.92824 A3 1.93334 -0.00000 -0.00000 -0.00001 -0.00001 1.93332 A4 1.91743 0.00000 -0.00000 0.00001 0.00001 1.91743 A5 1.91066 0.00000 0.00000 -0.00000 0.00000 1.91066 A6 1.92135 0.00000 0.00000 0.00000 0.00000 1.92135 A7 2.02113 -0.00000 0.00000 -0.00001 -0.00001 2.02112 A8 2.16824 0.00002 0.00000 0.00002 0.00002 2.16826 A9 1.96138 -0.00003 -0.00000 -0.00007 -0.00007 1.96131 A10 2.15177 0.00007 -0.00000 0.00005 0.00005 2.15182 D1 -3.13528 0.00000 0.00000 0.00009 0.00009 -3.13519 D2 -1.05791 0.00000 0.00000 0.00010 0.00010 -1.05781 D3 1.07591 -0.00000 0.00000 0.00008 0.00008 1.07600 D4 1.51844 -0.00207 -0.00000 0.00000 0.00000 1.51844 D5 -1.68563 -0.00114 -0.00000 0.00001 0.00001 -1.68562 D6 3.07248 0.00103 -0.00000 0.00001 0.00001 3.07249 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000112 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-1.144474D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4376 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.192 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1029 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0904 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4807 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.7721 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8605 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4727 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0852 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8023 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2312 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.3789 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2876 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) -179.638 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -60.6138 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 61.6451 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 87.0 -DE/DX = -0.0021 ! ! D5 D(1,2,3,8) -96.5794 -DE/DX = -0.0011 ! ! D6 D(2,3,4,8) 176.04 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411952 RMS(Int)= 0.00216771 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00216767 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216767 Iteration 1 RMS(Cart)= 0.00146119 RMS(Int)= 0.00076888 Iteration 2 RMS(Cart)= 0.00051830 RMS(Int)= 0.00085234 Iteration 3 RMS(Cart)= 0.00018384 RMS(Int)= 0.00091624 Iteration 4 RMS(Cart)= 0.00006520 RMS(Int)= 0.00094221 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095179 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095523 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095646 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095689 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034421 -0.065107 0.090950 2 8 0 0.133508 0.391915 1.450349 3 6 0 1.316072 0.130711 2.080318 4 8 0 2.267118 0.848509 2.045538 5 1 0 -0.953894 0.227407 -0.253923 6 1 0 0.798648 0.408947 -0.528096 7 1 0 0.131247 -1.153552 0.039549 8 1 0 1.274176 -0.788829 2.687813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437585 0.000000 3 C 2.374564 1.365117 0.000000 4 O 3.104842 2.261641 1.192029 0.000000 5 H 1.086861 2.028312 3.257418 4.006021 0.000000 6 H 1.091782 2.087330 2.673754 2.995532 1.783124 7 H 1.093952 2.092566 2.686611 3.548829 1.780647 8 H 2.967232 2.055869 1.102887 2.019735 3.827642 6 7 8 6 H 0.000000 7 H 1.791382 0.000000 8 H 3.464515 2.907338 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.6483832 5.3516193 4.9662096 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1062727748 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.75D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004836 0.002431 0.000092 Rot= 0.999999 -0.000341 0.000700 -0.000734 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122636834 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000374207 0.000937939 -0.000271440 2 8 -0.000209289 -0.001797271 -0.000450809 3 6 -0.000838123 0.002077368 0.002688046 4 8 0.000520865 -0.000921371 -0.001593520 5 1 0.000002662 -0.000008995 -0.000005418 6 1 -0.000002909 0.000022250 0.000004613 7 1 0.000007394 -0.000028601 -0.000044278 8 1 0.000145192 -0.000281320 -0.000327194 ------------------------------------------------------------------- Cartesian Forces: Max 0.002688046 RMS 0.000928360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001984976 RMS 0.000531072 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 89 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.03279 0.09819 0.10314 0.15364 Eigenvalues --- 0.15949 0.16600 0.19200 0.23638 0.28034 Eigenvalues --- 0.33531 0.34758 0.34775 0.34863 0.36165 Eigenvalues --- 0.40135 0.919121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08823858D-05 EMin= 2.02781649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00462120 RMS(Int)= 0.00001778 Iteration 2 RMS(Cart)= 0.00001854 RMS(Int)= 0.00000752 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000752 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71664 -0.00002 0.00000 -0.00023 -0.00023 2.71641 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06317 0.00001 0.00000 0.00004 0.00004 2.06321 R4 2.06727 0.00003 0.00000 0.00017 0.00017 2.06744 R5 2.57970 0.00004 0.00000 0.00017 0.00017 2.57986 R6 2.25261 -0.00009 0.00000 -0.00017 -0.00017 2.25244 R7 2.08415 0.00005 0.00000 0.00017 0.00017 2.08433 A1 1.85164 0.00001 0.00000 0.00008 0.00008 1.85172 A2 1.92824 -0.00004 0.00000 -0.00037 -0.00037 1.92787 A3 1.93332 0.00007 0.00000 0.00065 0.00065 1.93397 A4 1.91743 -0.00001 0.00000 0.00010 0.00010 1.91754 A5 1.91066 -0.00002 0.00000 -0.00018 -0.00018 1.91048 A6 1.92135 -0.00001 0.00000 -0.00026 -0.00026 1.92109 A7 2.02112 0.00001 0.00000 -0.00136 -0.00136 2.01976 A8 2.16816 -0.00009 0.00000 -0.00042 -0.00044 2.16772 A9 1.96148 0.00004 0.00000 0.00066 0.00064 1.96211 A10 2.15129 0.00013 0.00000 0.00051 0.00049 2.15178 D1 -3.13519 -0.00000 0.00000 -0.00821 -0.00821 3.13979 D2 -1.05781 -0.00003 0.00000 -0.00824 -0.00824 -1.06605 D3 1.07600 -0.00002 0.00000 -0.00839 -0.00839 1.06761 D4 1.53589 -0.00198 0.00000 0.00000 0.00000 1.53589 D5 -1.67602 -0.00070 0.00000 0.01170 0.01170 -1.66432 D6 3.06382 0.00142 0.00000 0.01294 0.01294 3.07676 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010060 0.001800 NO RMS Displacement 0.004622 0.001200 NO Predicted change in Energy=-5.439882D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035002 -0.064551 0.092019 2 8 0 0.133446 0.397239 1.449723 3 6 0 1.314271 0.132281 2.081572 4 8 0 2.268560 0.845515 2.044851 5 1 0 -0.954452 0.223589 -0.253269 6 1 0 0.797436 0.410163 -0.528768 7 1 0 0.135432 -1.152891 0.043423 8 1 0 1.271602 -0.791345 2.682949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437463 0.000000 3 C 2.373519 1.365205 0.000000 4 O 3.103314 2.261381 1.191939 0.000000 5 H 1.086861 2.028265 3.256827 4.006988 0.000000 6 H 1.091804 2.086978 2.675483 2.996206 1.783205 7 H 1.094044 2.092985 2.682420 3.542538 1.780610 8 H 2.961474 2.056448 1.102978 2.020001 3.821882 6 7 8 6 H 0.000000 7 H 1.791309 0.000000 8 H 3.461730 2.896324 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.6233044 5.3551959 4.9706993 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1219787604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.75D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000055 0.001900 0.000254 Rot= 0.999999 0.000848 0.000234 0.001366 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122642270 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000368895 0.000873341 -0.000325920 2 8 -0.000327539 -0.001589032 -0.000048183 3 6 -0.000469347 0.001347525 0.001445707 4 8 0.000435150 -0.000630709 -0.001070984 5 1 -0.000000064 -0.000000202 -0.000000302 6 1 0.000000085 0.000000151 0.000001101 7 1 -0.000000042 0.000000479 0.000001097 8 1 -0.000007138 -0.000001553 -0.000002516 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589032 RMS 0.000629155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001582521 RMS 0.000410806 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 89 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.44D-06 DEPred=-5.44D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.4853D-01 6.7988D-02 Trust test= 9.99D-01 RLast= 2.27D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.03273 0.09818 0.10314 0.15371 Eigenvalues --- 0.15951 0.16600 0.19200 0.23637 0.28053 Eigenvalues --- 0.33530 0.34758 0.34775 0.34863 0.36165 Eigenvalues --- 0.40143 0.919191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03035648D-03 Quartic linear search produced a step of -0.00031. Iteration 1 RMS(Cart)= 0.00004493 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71641 0.00000 0.00000 0.00000 0.00000 2.71642 R2 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R4 2.06744 -0.00000 -0.00000 -0.00000 -0.00000 2.06744 R5 2.57986 -0.00000 -0.00000 -0.00001 -0.00001 2.57986 R6 2.25244 0.00000 0.00000 0.00000 0.00000 2.25244 R7 2.08433 0.00000 -0.00000 0.00000 0.00000 2.08433 A1 1.85172 0.00000 -0.00000 0.00002 0.00002 1.85174 A2 1.92787 -0.00000 0.00000 -0.00001 -0.00001 1.92786 A3 1.93397 -0.00000 -0.00000 -0.00001 -0.00001 1.93396 A4 1.91754 0.00000 -0.00000 0.00001 0.00001 1.91754 A5 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A6 1.92109 0.00000 0.00000 0.00000 0.00000 1.92109 A7 2.01976 -0.00000 0.00000 -0.00001 -0.00001 2.01975 A8 2.16772 0.00002 0.00000 0.00002 0.00002 2.16774 A9 1.96211 -0.00002 -0.00000 -0.00006 -0.00006 1.96205 A10 2.15178 0.00005 -0.00000 0.00004 0.00004 2.15182 D1 3.13979 0.00000 0.00000 0.00009 0.00009 3.13988 D2 -1.06605 0.00000 0.00000 0.00010 0.00010 -1.06595 D3 1.06761 -0.00000 0.00000 0.00008 0.00009 1.06769 D4 1.53589 -0.00158 -0.00000 0.00000 0.00000 1.53589 D5 -1.66432 -0.00087 -0.00000 0.00001 0.00001 -1.66431 D6 3.07676 0.00079 -0.00000 0.00001 0.00001 3.07677 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000103 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-1.379041D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4375 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.0958 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4588 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8085 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8667 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4624 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0702 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7236 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2011 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.4208 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2881 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.8967 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.0803 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 61.1694 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 88.0 -DE/DX = -0.0016 ! ! D5 D(1,2,3,8) -95.3584 -DE/DX = -0.0009 ! ! D6 D(2,3,4,8) 176.2856 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412152 RMS(Int)= 0.00216758 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00216754 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216754 Iteration 1 RMS(Cart)= 0.00146172 RMS(Int)= 0.00076875 Iteration 2 RMS(Cart)= 0.00051843 RMS(Int)= 0.00085219 Iteration 3 RMS(Cart)= 0.00018386 RMS(Int)= 0.00091607 Iteration 4 RMS(Cart)= 0.00006521 RMS(Int)= 0.00094203 Iteration 5 RMS(Cart)= 0.00002312 RMS(Int)= 0.00095161 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095505 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095627 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095671 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034360 -0.065250 0.091928 2 8 0 0.135520 0.399782 1.448328 3 6 0 1.316023 0.132594 2.079832 4 8 0 2.266927 0.850832 2.054378 5 1 0 -0.954407 0.225313 -0.253300 6 1 0 0.797873 0.405244 -0.530742 7 1 0 0.131078 -1.154047 0.046133 8 1 0 1.273922 -0.794468 2.675944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437466 0.000000 3 C 2.373513 1.365201 0.000000 4 O 3.110430 2.261336 1.191945 0.000000 5 H 1.086861 2.028279 3.256831 4.011688 0.000000 6 H 1.091804 2.086974 2.675428 3.006579 1.783209 7 H 1.094044 2.092978 2.682437 3.551681 1.780610 8 H 2.957264 2.056510 1.102981 2.019757 3.819145 6 7 8 6 H 0.000000 7 H 1.791310 0.000000 8 H 3.456699 2.889860 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.8000745 5.3352146 4.9644654 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0967322159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.71D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004871 0.002421 0.000076 Rot= 0.999999 -0.000337 0.000708 -0.000720 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122600608 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000267907 0.000665571 -0.000178696 2 8 -0.000107139 -0.001298571 -0.000423681 3 6 -0.000705892 0.001640156 0.002245343 4 8 0.000393148 -0.000715115 -0.001268588 5 1 0.000002647 -0.000009086 -0.000005512 6 1 -0.000003822 0.000021613 0.000004882 7 1 0.000007852 -0.000028231 -0.000042582 8 1 0.000145300 -0.000276336 -0.000331166 ------------------------------------------------------------------- Cartesian Forces: Max 0.002245343 RMS 0.000739922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001498460 RMS 0.000409591 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 90 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.03273 0.09818 0.10314 0.15365 Eigenvalues --- 0.15951 0.16600 0.19200 0.23638 0.28053 Eigenvalues --- 0.33530 0.34758 0.34775 0.34863 0.36165 Eigenvalues --- 0.40144 0.919191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08848178D-05 EMin= 2.03037472D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00462947 RMS(Int)= 0.00001776 Iteration 2 RMS(Cart)= 0.00001848 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71642 -0.00002 0.00000 -0.00023 -0.00023 2.71619 R2 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R3 2.06321 0.00000 0.00000 0.00004 0.00004 2.06325 R4 2.06744 0.00003 0.00000 0.00017 0.00017 2.06761 R5 2.57986 0.00003 0.00000 0.00013 0.00013 2.57999 R6 2.25245 -0.00009 0.00000 -0.00016 -0.00016 2.25229 R7 2.08433 0.00005 0.00000 0.00017 0.00017 2.08450 A1 1.85174 0.00001 0.00000 0.00010 0.00010 1.85183 A2 1.92786 -0.00004 0.00000 -0.00038 -0.00038 1.92748 A3 1.93396 0.00007 0.00000 0.00062 0.00062 1.93458 A4 1.91754 -0.00001 0.00000 0.00011 0.00011 1.91765 A5 1.91048 -0.00002 0.00000 -0.00017 -0.00017 1.91031 A6 1.92109 -0.00001 0.00000 -0.00026 -0.00026 1.92083 A7 2.01975 0.00001 0.00000 -0.00137 -0.00137 2.01838 A8 2.16764 -0.00009 0.00000 -0.00040 -0.00042 2.16722 A9 1.96221 0.00004 0.00000 0.00061 0.00059 1.96280 A10 2.15132 0.00012 0.00000 0.00050 0.00048 2.15180 D1 3.13988 -0.00000 0.00000 -0.00820 -0.00820 3.13168 D2 -1.06595 -0.00003 0.00000 -0.00822 -0.00822 -1.07417 D3 1.06769 -0.00002 0.00000 -0.00839 -0.00839 1.05931 D4 1.55334 -0.00150 0.00000 0.00000 0.00000 1.55334 D5 -1.65472 -0.00043 0.00000 0.01171 0.01171 -1.64300 D6 3.06810 0.00118 0.00000 0.01295 0.01295 3.08106 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.010010 0.001800 NO RMS Displacement 0.004631 0.001200 NO Predicted change in Energy=-5.441607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034949 -0.064698 0.093003 2 8 0 0.135492 0.405079 1.447685 3 6 0 1.314205 0.134149 2.081083 4 8 0 2.268359 0.847850 2.053717 5 1 0 -0.954955 0.221496 -0.252613 6 1 0 0.796674 0.406435 -0.531407 7 1 0 0.135270 -1.153375 0.050026 8 1 0 1.271303 -0.796936 2.671005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437346 0.000000 3 C 2.372445 1.365269 0.000000 4 O 3.108900 2.261071 1.191860 0.000000 5 H 1.086861 2.028248 3.256202 4.012634 0.000000 6 H 1.091824 2.086617 2.677141 3.007253 1.783292 7 H 1.094134 2.093378 2.678208 3.545384 1.780576 8 H 2.951412 2.057041 1.103072 2.020022 3.813262 6 7 8 6 H 0.000000 7 H 1.791236 0.000000 8 H 3.453812 2.878741 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7750236 5.3388180 4.9689836 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1128785059 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.70D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000036 0.001897 0.000250 Rot= 0.999999 0.000842 0.000238 0.001361 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122606045 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000259787 0.000601061 -0.000229783 2 8 -0.000232190 -0.001092425 -0.000028573 3 6 -0.000327526 0.000921998 0.001002394 4 8 0.000305569 -0.000429891 -0.000743845 5 1 -0.000000053 -0.000000198 -0.000000348 6 1 0.000000053 0.000000127 0.000001036 7 1 -0.000000022 0.000000534 0.000001144 8 1 -0.000005618 -0.000001206 -0.000002026 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092425 RMS 0.000434135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001096072 RMS 0.000284527 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 90 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.44D-06 DEPred=-5.44D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.4853D-01 6.7980D-02 Trust test= 9.99D-01 RLast= 2.27D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.03268 0.09817 0.10314 0.15372 Eigenvalues --- 0.15953 0.16600 0.19199 0.23637 0.28071 Eigenvalues --- 0.33530 0.34758 0.34776 0.34863 0.36165 Eigenvalues --- 0.40151 0.919261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03281572D-03 Quartic linear search produced a step of -0.00048. Iteration 1 RMS(Cart)= 0.00004324 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71619 0.00000 0.00000 0.00000 0.00000 2.71619 R2 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06325 -0.00000 -0.00000 -0.00000 -0.00000 2.06325 R4 2.06761 -0.00000 -0.00000 -0.00000 -0.00000 2.06761 R5 2.57999 -0.00000 -0.00000 -0.00001 -0.00001 2.57998 R6 2.25229 0.00000 0.00000 0.00000 0.00000 2.25229 R7 2.08450 0.00000 -0.00000 0.00000 0.00000 2.08451 A1 1.85183 0.00000 -0.00000 0.00002 0.00002 1.85185 A2 1.92748 -0.00000 0.00000 -0.00001 -0.00001 1.92747 A3 1.93458 -0.00000 -0.00000 -0.00001 -0.00001 1.93457 A4 1.91765 0.00000 -0.00000 0.00000 0.00000 1.91765 A5 1.91031 0.00000 0.00000 0.00000 0.00000 1.91031 A6 1.92083 0.00000 0.00000 0.00000 0.00000 1.92083 A7 2.01838 -0.00000 0.00000 -0.00000 -0.00000 2.01838 A8 2.16722 0.00001 0.00000 0.00002 0.00002 2.16724 A9 1.96280 -0.00002 -0.00000 -0.00005 -0.00005 1.96275 A10 2.15180 0.00003 -0.00000 0.00003 0.00003 2.15183 D1 3.13168 0.00000 0.00000 0.00008 0.00009 3.13177 D2 -1.07417 0.00000 0.00000 0.00009 0.00010 -1.07407 D3 1.05931 -0.00000 0.00000 0.00008 0.00008 1.05939 D4 1.55334 -0.00110 -0.00000 0.00000 0.00000 1.55334 D5 -1.64300 -0.00060 -0.00001 0.00001 0.00001 -1.64299 D6 3.08106 0.00054 -0.00001 0.00001 0.00001 3.08106 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000043 0.001200 YES Predicted change in Energy=-1.688597D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4373 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1023 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4366 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8433 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8732 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4526 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0552 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6446 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1723 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.46 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2891 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 179.4319 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.5454 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 60.6938 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 89.0 -DE/DX = -0.0011 ! ! D5 D(1,2,3,8) -94.137 -DE/DX = -0.0006 ! ! D6 D(2,3,4,8) 176.5315 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412345 RMS(Int)= 0.00216747 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00216742 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216742 Iteration 1 RMS(Cart)= 0.00146225 RMS(Int)= 0.00076864 Iteration 2 RMS(Cart)= 0.00051856 RMS(Int)= 0.00085206 Iteration 3 RMS(Cart)= 0.00018389 RMS(Int)= 0.00091592 Iteration 4 RMS(Cart)= 0.00006521 RMS(Int)= 0.00094187 Iteration 5 RMS(Cart)= 0.00002312 RMS(Int)= 0.00095144 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095488 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095611 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095654 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034303 -0.065396 0.092913 2 8 0 0.137591 0.407607 1.446268 3 6 0 1.315970 0.134469 2.079333 4 8 0 2.266698 0.853081 2.063292 5 1 0 -0.954927 0.223211 -0.252628 6 1 0 0.797081 0.401520 -0.533376 7 1 0 0.130927 -1.154514 0.052736 8 1 0 1.273654 -0.799978 2.663962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437348 0.000000 3 C 2.372441 1.365266 0.000000 4 O 3.116020 2.261031 1.191866 0.000000 5 H 1.086861 2.028262 3.256208 4.017349 0.000000 6 H 1.091823 2.086613 2.677089 3.017675 1.783295 7 H 1.094134 2.093370 2.678227 3.554475 1.780576 8 H 2.947184 2.057104 1.103074 2.019788 3.810510 6 7 8 6 H 0.000000 7 H 1.791237 0.000000 8 H 3.448723 2.872286 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9547591 5.3189200 4.9627016 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0877055614 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.67D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004904 0.002410 0.000060 Rot= 0.999999 -0.000334 0.000715 -0.000706 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122577520 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000157606 0.000397539 -0.000083335 2 8 -0.000000148 -0.000810643 -0.000399792 3 6 -0.000573037 0.001215643 0.001801474 4 8 0.000264029 -0.000515444 -0.000942119 5 1 0.000002642 -0.000009161 -0.000005639 6 1 -0.000004749 0.000020976 0.000005113 7 1 0.000008283 -0.000027775 -0.000040834 8 1 0.000145374 -0.000271136 -0.000334868 ------------------------------------------------------------------- Cartesian Forces: Max 0.001801474 RMS 0.000558687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001013565 RMS 0.000292594 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 91 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.03268 0.09817 0.10314 0.15366 Eigenvalues --- 0.15952 0.16600 0.19199 0.23639 0.28071 Eigenvalues --- 0.33530 0.34758 0.34776 0.34863 0.36165 Eigenvalues --- 0.40152 0.919261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08717375D-05 EMin= 2.03283357D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00463194 RMS(Int)= 0.00001771 Iteration 2 RMS(Cart)= 0.00001838 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71619 -0.00002 0.00000 -0.00022 -0.00022 2.71597 R2 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06325 0.00000 0.00000 0.00003 0.00003 2.06328 R4 2.06761 0.00003 0.00000 0.00017 0.00017 2.06778 R5 2.57998 0.00002 0.00000 0.00009 0.00009 2.58007 R6 2.25230 -0.00009 0.00000 -0.00015 -0.00015 2.25215 R7 2.08451 0.00005 0.00000 0.00017 0.00017 2.08468 A1 1.85185 0.00001 0.00000 0.00012 0.00012 1.85197 A2 1.92747 -0.00004 0.00000 -0.00039 -0.00039 1.92709 A3 1.93457 0.00007 0.00000 0.00059 0.00059 1.93516 A4 1.91765 -0.00001 0.00000 0.00011 0.00011 1.91777 A5 1.91031 -0.00002 0.00000 -0.00016 -0.00016 1.91015 A6 1.92083 -0.00001 0.00000 -0.00026 -0.00026 1.92057 A7 2.01838 0.00001 0.00000 -0.00137 -0.00137 2.01700 A8 2.16714 -0.00010 0.00000 -0.00039 -0.00041 2.16674 A9 1.96289 0.00005 0.00000 0.00057 0.00054 1.96344 A10 2.15136 0.00010 0.00000 0.00049 0.00047 2.15183 D1 3.13177 -0.00000 0.00000 -0.00818 -0.00818 3.12358 D2 -1.07407 -0.00003 0.00000 -0.00819 -0.00819 -1.08226 D3 1.05939 -0.00003 0.00000 -0.00838 -0.00838 1.05101 D4 1.57080 -0.00101 0.00000 0.00000 0.00000 1.57080 D5 -1.63340 -0.00017 0.00000 0.01172 0.01172 -1.62169 D6 3.07239 0.00093 0.00000 0.01295 0.01295 3.08534 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.009946 0.001800 NO RMS Displacement 0.004633 0.001200 NO Predicted change in Energy=-5.435494D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034900 -0.064849 0.093992 2 8 0 0.137601 0.412870 1.445609 3 6 0 1.314136 0.136007 2.080583 4 8 0 2.268119 0.850114 2.062662 5 1 0 -0.955465 0.219400 -0.251909 6 1 0 0.795894 0.402683 -0.534035 7 1 0 0.135119 -1.153831 0.056641 8 1 0 1.270993 -0.802394 2.658958 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437230 0.000000 3 C 2.371356 1.365314 0.000000 4 O 3.114496 2.260762 1.191786 0.000000 5 H 1.086861 2.028248 3.255544 4.018275 0.000000 6 H 1.091841 2.086251 2.678791 3.018357 1.783380 7 H 1.094222 2.093751 2.673968 3.548184 1.780545 8 H 2.941250 2.057586 1.103166 2.020052 3.804514 6 7 8 6 H 0.000000 7 H 1.791161 0.000000 8 H 3.445742 2.861079 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9298677 5.3225346 4.9672319 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1042420244 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.66D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000013 0.001892 0.000244 Rot= 0.999999 0.000835 0.000241 0.001354 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122582950 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000146908 0.000333393 -0.000131000 2 8 -0.000132231 -0.000606809 -0.000012377 3 6 -0.000185137 0.000509778 0.000558895 4 8 0.000174568 -0.000236007 -0.000415763 5 1 -0.000000042 -0.000000188 -0.000000397 6 1 0.000000022 0.000000107 0.000000971 7 1 -0.000000006 0.000000592 0.000001180 8 1 -0.000004083 -0.000000866 -0.000001509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000606809 RMS 0.000241636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000611815 RMS 0.000158829 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 91 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.43D-06 DEPred=-5.44D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7911D-02 Trust test= 9.99D-01 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03264 0.09816 0.10314 0.15372 Eigenvalues --- 0.15954 0.16601 0.19199 0.23638 0.28088 Eigenvalues --- 0.33529 0.34758 0.34776 0.34863 0.36166 Eigenvalues --- 0.40158 0.919341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03517410D-03 Quartic linear search produced a step of -0.00066. Iteration 1 RMS(Cart)= 0.00004136 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71597 0.00000 0.00000 0.00000 0.00000 2.71597 R2 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R4 2.06778 -0.00000 -0.00000 -0.00000 -0.00000 2.06778 R5 2.58007 -0.00000 -0.00000 -0.00001 -0.00001 2.58006 R6 2.25215 0.00000 0.00000 0.00000 0.00000 2.25215 R7 2.08468 0.00000 -0.00000 0.00000 0.00000 2.08468 A1 1.85197 0.00000 -0.00000 0.00002 0.00002 1.85198 A2 1.92709 -0.00000 0.00000 -0.00001 -0.00001 1.92708 A3 1.93516 -0.00000 -0.00000 -0.00001 -0.00001 1.93515 A4 1.91777 0.00000 -0.00000 0.00000 0.00000 1.91777 A5 1.91015 0.00000 0.00000 0.00000 0.00000 1.91015 A6 1.92057 0.00000 0.00000 0.00000 0.00000 1.92057 A7 2.01700 -0.00000 0.00000 -0.00000 0.00000 2.01700 A8 2.16674 0.00001 0.00000 0.00003 0.00003 2.16676 A9 1.96344 -0.00001 -0.00000 -0.00004 -0.00004 1.96339 A10 2.15183 0.00002 -0.00000 0.00002 0.00001 2.15184 D1 3.12358 0.00000 0.00001 0.00008 0.00009 3.12367 D2 -1.08226 0.00000 0.00001 0.00009 0.00010 -1.08216 D3 1.05101 -0.00000 0.00001 0.00008 0.00008 1.05110 D4 1.57080 -0.00061 -0.00000 0.00000 0.00000 1.57080 D5 -1.62169 -0.00034 -0.00001 0.00001 0.00001 -1.62168 D6 3.08534 0.00030 -0.00001 0.00001 0.00000 3.08534 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000080 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-2.082471D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4372 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.11 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.4141 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8765 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8799 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4433 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0405 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5657 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1449 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.4966 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2906 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.968 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -62.0089 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 60.2187 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 90.0 -DE/DX = -0.0006 ! ! D5 D(1,2,3,8) -92.9158 -DE/DX = -0.0003 ! ! D6 D(2,3,4,8) 176.777 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412530 RMS(Int)= 0.00216736 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00216731 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216731 Iteration 1 RMS(Cart)= 0.00146276 RMS(Int)= 0.00076854 Iteration 2 RMS(Cart)= 0.00051870 RMS(Int)= 0.00085194 Iteration 3 RMS(Cart)= 0.00018392 RMS(Int)= 0.00091579 Iteration 4 RMS(Cart)= 0.00006522 RMS(Int)= 0.00094173 Iteration 5 RMS(Cart)= 0.00002312 RMS(Int)= 0.00095130 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095473 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095596 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095639 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034249 -0.065546 0.093903 2 8 0 0.139725 0.415381 1.444170 3 6 0 1.315915 0.136335 2.078822 4 8 0 2.266429 0.855257 2.072283 5 1 0 -0.955455 0.221107 -0.251909 6 1 0 0.796270 0.397772 -0.535999 7 1 0 0.130787 -1.154953 0.059349 8 1 0 1.273377 -0.805353 2.651880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437232 0.000000 3 C 2.371355 1.365310 0.000000 4 O 3.121617 2.260727 1.191792 0.000000 5 H 1.086862 2.028262 3.255551 4.023003 0.000000 6 H 1.091840 2.086247 2.678744 3.028827 1.783383 7 H 1.094222 2.093743 2.673990 3.557220 1.780546 8 H 2.937005 2.057649 1.103168 2.019829 3.801750 6 7 8 6 H 0.000000 7 H 1.791162 0.000000 8 H 3.440598 2.854637 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.1125873 5.3027269 4.9609026 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0791498558 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.62D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004937 0.002400 0.000043 Rot= 0.999999 -0.000330 0.000722 -0.000692 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122567494 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000043663 0.000134514 0.000014338 2 8 0.000111215 -0.000334620 -0.000379124 3 6 -0.000439649 0.000804748 0.001357631 4 8 0.000133707 -0.000322797 -0.000615022 5 1 0.000002646 -0.000009218 -0.000005795 6 1 -0.000005687 0.000020340 0.000005305 7 1 0.000008686 -0.000027230 -0.000039044 8 1 0.000145417 -0.000265736 -0.000338288 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357631 RMS 0.000391675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000694534 RMS 0.000187976 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 92 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03265 0.09816 0.10314 0.15367 Eigenvalues --- 0.15954 0.16601 0.19199 0.23639 0.28089 Eigenvalues --- 0.33529 0.34758 0.34776 0.34863 0.36166 Eigenvalues --- 0.40159 0.919341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08430384D-05 EMin= 2.03519148D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00462816 RMS(Int)= 0.00001761 Iteration 2 RMS(Cart)= 0.00001824 RMS(Int)= 0.00000753 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000753 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71598 -0.00002 0.00000 -0.00022 -0.00022 2.71576 R2 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06328 0.00000 0.00000 0.00003 0.00003 2.06331 R4 2.06778 0.00003 0.00000 0.00016 0.00016 2.06794 R5 2.58006 0.00001 0.00000 0.00005 0.00005 2.58011 R6 2.25216 -0.00008 0.00000 -0.00014 -0.00014 2.25202 R7 2.08469 0.00005 0.00000 0.00017 0.00017 2.08486 A1 1.85198 0.00001 0.00000 0.00014 0.00014 1.85212 A2 1.92708 -0.00004 0.00000 -0.00039 -0.00039 1.92669 A3 1.93515 0.00006 0.00000 0.00056 0.00056 1.93571 A4 1.91777 -0.00001 0.00000 0.00012 0.00012 1.91789 A5 1.91015 -0.00002 0.00000 -0.00016 -0.00016 1.90999 A6 1.92057 -0.00001 0.00000 -0.00026 -0.00026 1.92031 A7 2.01700 0.00001 0.00000 -0.00137 -0.00137 2.01564 A8 2.16667 -0.00010 0.00000 -0.00037 -0.00039 2.16628 A9 1.96353 0.00005 0.00000 0.00052 0.00050 1.96403 A10 2.15140 0.00009 0.00000 0.00048 0.00046 2.15186 D1 3.12367 -0.00001 0.00000 -0.00816 -0.00816 3.11550 D2 -1.08216 -0.00003 0.00000 -0.00815 -0.00815 -1.09031 D3 1.05110 -0.00003 0.00000 -0.00836 -0.00836 1.04274 D4 1.58825 -0.00053 0.00000 0.00000 0.00000 1.58825 D5 -1.61209 0.00010 0.00000 0.01171 0.01171 -1.60038 D6 3.07667 0.00069 0.00000 0.01293 0.01293 3.08961 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.009869 0.001800 NO RMS Displacement 0.004629 0.001200 NO Predicted change in Energy=-5.421488D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034852 -0.065004 0.094983 2 8 0 0.139775 0.420604 1.443493 3 6 0 1.314068 0.137854 2.080072 4 8 0 2.267837 0.852309 2.071689 5 1 0 -0.955984 0.217306 -0.251158 6 1 0 0.795094 0.398906 -0.536656 7 1 0 0.134974 -1.154261 0.063259 8 1 0 1.270679 -0.807713 2.646819 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437116 0.000000 3 C 2.370258 1.365337 0.000000 4 O 3.120104 2.260454 1.191718 0.000000 5 H 1.086862 2.028265 3.254855 4.023912 0.000000 6 H 1.091855 2.085882 2.680438 3.029523 1.783469 7 H 1.094309 2.094103 2.669712 3.550946 1.780518 8 H 2.930999 2.058082 1.103260 2.020092 3.795651 6 7 8 6 H 0.000000 7 H 1.791085 0.000000 8 H 3.437532 2.843362 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0879926 5.3063368 4.9654282 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0960234398 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.61D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000013 0.001885 0.000238 Rot= 0.999999 0.000827 0.000245 0.001346 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122572909 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030631 0.000070990 -0.000029884 2 8 -0.000028109 -0.000133296 0.000000452 3 6 -0.000042314 0.000111727 0.000116397 4 8 0.000042363 -0.000049470 -0.000087660 5 1 -0.000000028 -0.000000168 -0.000000447 6 1 -0.000000009 0.000000094 0.000000906 7 1 0.000000006 0.000000657 0.000001203 8 1 -0.000002541 -0.000000534 -0.000000968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133296 RMS 0.000052117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130902 RMS 0.000034068 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 92 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.42D-06 DEPred=-5.42D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.26D-02 DXNew= 8.4853D-01 6.7780D-02 Trust test= 9.99D-01 RLast= 2.26D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03262 0.09815 0.10313 0.15372 Eigenvalues --- 0.15956 0.16601 0.19199 0.23639 0.28104 Eigenvalues --- 0.33529 0.34758 0.34776 0.34863 0.36166 Eigenvalues --- 0.40163 0.919431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03741789D-03 Quartic linear search produced a step of -0.00087. Iteration 1 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71576 0.00000 0.00000 0.00000 0.00000 2.71576 R2 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06331 -0.00000 -0.00000 -0.00000 -0.00000 2.06331 R4 2.06794 -0.00000 -0.00000 -0.00000 -0.00000 2.06794 R5 2.58011 -0.00000 -0.00000 -0.00001 -0.00001 2.58011 R6 2.25202 0.00000 0.00000 0.00000 0.00000 2.25202 R7 2.08486 0.00000 -0.00000 0.00000 0.00000 2.08486 A1 1.85212 0.00000 -0.00000 0.00002 0.00002 1.85214 A2 1.92669 -0.00000 0.00000 -0.00001 -0.00001 1.92668 A3 1.93571 -0.00000 -0.00000 -0.00001 -0.00001 1.93569 A4 1.91789 0.00000 -0.00000 0.00000 0.00000 1.91789 A5 1.90999 0.00000 0.00000 0.00000 0.00000 1.90999 A6 1.92031 0.00000 0.00000 0.00000 0.00000 1.92032 A7 2.01564 -0.00000 0.00000 0.00000 0.00000 2.01564 A8 2.16628 0.00001 0.00000 0.00003 0.00003 2.16631 A9 1.96403 -0.00001 -0.00000 -0.00003 -0.00003 1.96400 A10 2.15186 0.00000 -0.00000 0.00000 0.00000 2.15186 D1 3.11550 0.00000 0.00001 0.00008 0.00008 3.11559 D2 -1.09031 0.00000 0.00001 0.00008 0.00009 -1.09022 D3 1.04274 -0.00000 0.00001 0.00007 0.00008 1.04282 D4 1.58825 -0.00013 -0.00000 0.00000 0.00000 1.58825 D5 -1.60038 -0.00007 -0.00001 0.00001 0.00000 -1.60038 D6 3.08961 0.00007 -0.00001 0.00001 0.00000 3.08961 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-2.568700D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4371 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1033 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1188 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3912 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9079 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8869 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4343 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4874 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1188 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.5306 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2926 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.5053 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -62.4704 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 59.7444 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 91.0 -DE/DX = -0.0001 ! ! D5 D(1,2,3,8) -91.6952 -DE/DX = -0.0001 ! ! D6 D(2,3,4,8) 177.0214 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412707 RMS(Int)= 0.00216726 Iteration 2 RMS(Cart)= 0.00001497 RMS(Int)= 0.00216721 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216721 Iteration 1 RMS(Cart)= 0.00146325 RMS(Int)= 0.00076844 Iteration 2 RMS(Cart)= 0.00051883 RMS(Int)= 0.00085184 Iteration 3 RMS(Cart)= 0.00018396 RMS(Int)= 0.00091567 Iteration 4 RMS(Cart)= 0.00006522 RMS(Int)= 0.00094160 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095117 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095460 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095582 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095626 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034197 -0.065700 0.094895 2 8 0 0.141925 0.423099 1.442032 3 6 0 1.315860 0.138190 2.078301 4 8 0 2.266116 0.857362 2.081355 5 1 0 -0.955991 0.219004 -0.251142 6 1 0 0.795439 0.393999 -0.538615 7 1 0 0.130655 -1.155365 0.065966 8 1 0 1.273096 -0.810589 2.639708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437118 0.000000 3 C 2.370260 1.365334 0.000000 4 O 3.127224 2.260422 1.191724 0.000000 5 H 1.086862 2.028278 3.254864 4.028650 0.000000 6 H 1.091855 2.085878 2.680396 3.040039 1.783471 7 H 1.094309 2.094095 2.669736 3.559924 1.780519 8 H 2.926740 2.058146 1.103262 2.019878 3.792876 6 7 8 6 H 0.000000 7 H 1.791085 0.000000 8 H 3.432335 2.836934 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2737136 5.2866268 4.9590522 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0710201029 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.58D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004969 0.002388 0.000026 Rot= 0.999999 -0.000326 0.000729 -0.000678 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122570421 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073545 -0.000122858 0.000114005 2 8 0.000226466 0.000128427 -0.000361643 3 6 -0.000305837 0.000408318 0.000915016 4 8 0.000002392 -0.000137585 -0.000288217 5 1 0.000002658 -0.000009259 -0.000005980 6 1 -0.000006631 0.000019704 0.000005460 7 1 0.000009058 -0.000026597 -0.000037221 8 1 0.000145440 -0.000260150 -0.000341418 ------------------------------------------------------------------- Cartesian Forces: Max 0.000915016 RMS 0.000261386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456313 RMS 0.000128063 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 93 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03262 0.09815 0.10314 0.15367 Eigenvalues --- 0.15955 0.16601 0.19199 0.23640 0.28104 Eigenvalues --- 0.33529 0.34758 0.34776 0.34863 0.36166 Eigenvalues --- 0.40164 0.919421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07986966D-05 EMin= 2.03743471D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00461779 RMS(Int)= 0.00001747 Iteration 2 RMS(Cart)= 0.00001805 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000751 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71576 -0.00002 0.00000 -0.00022 -0.00022 2.71554 R2 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06331 0.00000 0.00000 0.00002 0.00002 2.06333 R4 2.06794 0.00003 0.00000 0.00016 0.00016 2.06810 R5 2.58011 -0.00001 0.00000 0.00001 0.00001 2.58012 R6 2.25203 -0.00008 0.00000 -0.00013 -0.00013 2.25190 R7 2.08486 0.00004 0.00000 0.00017 0.00017 2.08504 A1 1.85214 0.00001 0.00000 0.00016 0.00016 1.85230 A2 1.92668 -0.00004 0.00000 -0.00039 -0.00039 1.92629 A3 1.93570 0.00006 0.00000 0.00053 0.00053 1.93623 A4 1.91789 -0.00001 0.00000 0.00012 0.00012 1.91801 A5 1.90999 -0.00001 0.00000 -0.00015 -0.00015 1.90984 A6 1.92032 -0.00001 0.00000 -0.00025 -0.00025 1.92006 A7 2.01564 0.00001 0.00000 -0.00135 -0.00135 2.01429 A8 2.16623 -0.00010 0.00000 -0.00035 -0.00037 2.16585 A9 1.96413 0.00005 0.00000 0.00047 0.00045 1.96458 A10 2.15146 0.00007 0.00000 0.00047 0.00045 2.15190 D1 3.11559 -0.00001 0.00000 -0.00813 -0.00813 3.10746 D2 -1.09022 -0.00003 0.00000 -0.00811 -0.00811 -1.09833 D3 1.04282 -0.00003 0.00000 -0.00833 -0.00833 1.03448 D4 1.60570 -0.00005 0.00000 0.00000 0.00000 1.60570 D5 -1.59079 0.00036 0.00000 0.01169 0.01169 -1.57911 D6 3.08094 0.00046 0.00000 0.01291 0.01291 3.09384 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.009778 0.001800 NO RMS Displacement 0.004619 0.001200 NO Predicted change in Energy=-5.399577D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034806 -0.065166 0.095972 2 8 0 0.142016 0.428274 1.441335 3 6 0 1.314004 0.139689 2.079552 4 8 0 2.267511 0.854436 2.080800 5 1 0 -0.956511 0.215220 -0.250360 6 1 0 0.794274 0.395101 -0.539273 7 1 0 0.134830 -1.154665 0.069874 8 1 0 1.270367 -0.812890 2.634600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437003 0.000000 3 C 2.369156 1.365341 0.000000 4 O 3.125729 2.260145 1.191654 0.000000 5 H 1.086863 2.028296 3.254141 4.029544 0.000000 6 H 1.091868 2.085509 2.682088 3.040757 1.783557 7 H 1.094393 2.094434 2.665447 3.553680 1.780495 8 H 2.920674 2.058529 1.103354 2.020140 3.786686 6 7 8 6 H 0.000000 7 H 1.791007 0.000000 8 H 3.429195 2.825611 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2495571 5.2902161 4.9635560 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0881759737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.57D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000043 0.001875 0.000230 Rot= 0.999999 0.000819 0.000249 0.001337 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122575813 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000088652 -0.000185514 0.000073236 2 8 0.000079691 0.000327066 0.000009971 3 6 0.000100832 -0.000271337 -0.000323898 4 8 -0.000090832 0.000129325 0.000239537 5 1 -0.000000014 -0.000000139 -0.000000498 6 1 -0.000000039 0.000000089 0.000000844 7 1 0.000000014 0.000000726 0.000001212 8 1 -0.000001000 -0.000000216 -0.000000404 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327066 RMS 0.000134183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000345522 RMS 0.000089714 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 93 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.39D-06 DEPred=-5.40D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 8.4853D-01 6.7587D-02 Trust test= 9.99D-01 RLast= 2.25D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03261 0.09815 0.10313 0.15372 Eigenvalues --- 0.15957 0.16602 0.19199 0.23639 0.28118 Eigenvalues --- 0.33528 0.34758 0.34777 0.34863 0.36166 Eigenvalues --- 0.40167 0.919511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03953916D-03 Quartic linear search produced a step of -0.00109. Iteration 1 RMS(Cart)= 0.00003645 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71554 0.00000 0.00000 0.00000 0.00000 2.71554 R2 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R4 2.06810 -0.00000 -0.00000 -0.00000 -0.00000 2.06810 R5 2.58012 -0.00000 -0.00000 -0.00001 -0.00001 2.58011 R6 2.25190 0.00001 0.00000 0.00000 0.00000 2.25190 R7 2.08504 0.00000 -0.00000 0.00000 0.00000 2.08504 A1 1.85230 0.00000 -0.00000 0.00002 0.00002 1.85231 A2 1.92629 -0.00000 0.00000 -0.00001 -0.00001 1.92628 A3 1.93623 -0.00000 -0.00000 -0.00001 -0.00001 1.93621 A4 1.91801 0.00000 -0.00000 0.00000 0.00000 1.91802 A5 1.90984 0.00000 0.00000 0.00000 0.00000 1.90984 A6 1.92006 0.00000 0.00000 0.00000 0.00000 1.92007 A7 2.01429 0.00000 0.00000 0.00001 0.00001 2.01430 A8 2.16585 0.00001 0.00000 0.00003 0.00003 2.16588 A9 1.96458 -0.00000 -0.00000 -0.00002 -0.00002 1.96456 A10 2.15190 -0.00001 -0.00000 -0.00001 -0.00001 2.15189 D1 3.10746 0.00000 0.00001 0.00007 0.00008 3.10753 D2 -1.09833 0.00000 0.00001 0.00008 0.00009 -1.09824 D3 1.03448 -0.00000 0.00001 0.00006 0.00007 1.03456 D4 1.60570 0.00035 -0.00000 0.00000 0.00000 1.60570 D5 -1.57911 0.00019 -0.00001 0.00001 -0.00000 -1.57911 D6 3.09384 -0.00017 -0.00001 0.00001 -0.00000 3.09384 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000077 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-3.165776D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1287 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3682 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9377 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.894 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4259 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0115 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4101 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0942 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.5619 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.295 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 178.0441 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -62.9297 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 59.2714 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 92.0 -DE/DX = 0.0003 ! ! D5 D(1,2,3,8) -90.4761 -DE/DX = 0.0002 ! ! D6 D(2,3,4,8) 177.2642 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412875 RMS(Int)= 0.00216718 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00216713 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216713 Iteration 1 RMS(Cart)= 0.00146374 RMS(Int)= 0.00076836 Iteration 2 RMS(Cart)= 0.00051896 RMS(Int)= 0.00085175 Iteration 3 RMS(Cart)= 0.00018399 RMS(Int)= 0.00091557 Iteration 4 RMS(Cart)= 0.00006523 RMS(Int)= 0.00094149 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095105 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095449 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095571 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095614 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034146 -0.065860 0.095885 2 8 0 0.144192 0.430754 1.439852 3 6 0 1.315809 0.140032 2.077771 4 8 0 2.265758 0.859399 2.090509 5 1 0 -0.956536 0.216909 -0.250328 6 1 0 0.794587 0.390200 -0.541227 7 1 0 0.130523 -1.155752 0.072580 8 1 0 1.272817 -0.815682 2.627459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437005 0.000000 3 C 2.369161 1.365337 0.000000 4 O 3.132846 2.260118 1.191661 0.000000 5 H 1.086863 2.028309 3.254151 4.034289 0.000000 6 H 1.091867 2.085505 2.682052 3.051316 1.783560 7 H 1.094393 2.094426 2.665473 3.562597 1.780496 8 H 2.916403 2.058593 1.103356 2.019936 3.783902 6 7 8 6 H 0.000000 7 H 1.791007 0.000000 8 H 3.423949 2.819200 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.4382960 5.2706117 4.9571339 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0632695008 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.54D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005000 0.002377 0.000008 Rot= 0.999999 -0.000322 0.000736 -0.000663 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122586163 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000193622 -0.000373974 0.000215340 2 8 0.000345097 0.000577512 -0.000347306 3 6 -0.000171705 0.000027124 0.000474831 4 8 -0.000129710 0.000039816 0.000037372 5 1 0.000002677 -0.000009281 -0.000006188 6 1 -0.000007581 0.000019070 0.000005576 7 1 0.000009398 -0.000025876 -0.000035377 8 1 0.000145447 -0.000254391 -0.000344248 ------------------------------------------------------------------- Cartesian Forces: Max 0.000577512 RMS 0.000230887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000620278 RMS 0.000167277 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 94 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03261 0.09815 0.10313 0.15367 Eigenvalues --- 0.15957 0.16602 0.19199 0.23641 0.28119 Eigenvalues --- 0.33528 0.34758 0.34777 0.34863 0.36166 Eigenvalues --- 0.40168 0.919511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07388774D-05 EMin= 2.03955533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00460076 RMS(Int)= 0.00001729 Iteration 2 RMS(Cart)= 0.00001782 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71555 -0.00002 0.00000 -0.00021 -0.00021 2.71533 R2 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05387 R3 2.06333 -0.00000 0.00000 0.00002 0.00002 2.06335 R4 2.06810 0.00003 0.00000 0.00016 0.00016 2.06826 R5 2.58011 -0.00002 0.00000 -0.00002 -0.00002 2.58009 R6 2.25191 -0.00008 0.00000 -0.00012 -0.00012 2.25179 R7 2.08504 0.00004 0.00000 0.00017 0.00017 2.08521 A1 1.85231 0.00001 0.00000 0.00018 0.00018 1.85249 A2 1.92628 -0.00003 0.00000 -0.00040 -0.00040 1.92588 A3 1.93622 0.00006 0.00000 0.00050 0.00050 1.93672 A4 1.91802 -0.00001 0.00000 0.00012 0.00012 1.91814 A5 1.90984 -0.00001 0.00000 -0.00014 -0.00014 1.90970 A6 1.92007 -0.00001 0.00000 -0.00025 -0.00025 1.91982 A7 2.01430 0.00002 0.00000 -0.00133 -0.00133 2.01296 A8 2.16580 -0.00010 0.00000 -0.00034 -0.00036 2.16544 A9 1.96467 0.00005 0.00000 0.00042 0.00040 1.96508 A10 2.15152 0.00006 0.00000 0.00046 0.00044 2.15195 D1 3.10753 -0.00001 0.00000 -0.00809 -0.00809 3.09944 D2 -1.09824 -0.00003 0.00000 -0.00806 -0.00806 -1.10630 D3 1.03456 -0.00003 0.00000 -0.00830 -0.00830 1.02625 D4 1.62316 0.00042 0.00000 0.00000 0.00000 1.62316 D5 -1.56952 0.00062 0.00000 0.01165 0.01165 -1.55786 D6 3.08517 0.00022 0.00000 0.01287 0.01287 3.09804 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.009723 0.001800 NO RMS Displacement 0.004602 0.001200 NO Predicted change in Energy=-5.369844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034758 -0.065334 0.096956 2 8 0 0.144329 0.435873 1.439135 3 6 0 1.313946 0.141510 2.079023 4 8 0 2.267137 0.856499 2.089999 5 1 0 -0.957048 0.213146 -0.249516 6 1 0 0.793433 0.391269 -0.541890 7 1 0 0.134680 -1.155045 0.076478 8 1 0 1.270062 -0.817919 2.622314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436892 0.000000 3 C 2.368057 1.365324 0.000000 4 O 3.131375 2.259837 1.191597 0.000000 5 H 1.086863 2.028344 3.253403 4.035170 0.000000 6 H 1.091878 2.085134 2.683747 3.052062 1.783646 7 H 1.094475 2.094743 2.661186 3.556395 1.780475 8 H 2.910291 2.058928 1.103448 2.020197 3.777634 6 7 8 6 H 0.000000 7 H 1.790927 0.000000 8 H 3.420745 2.807851 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.4147221 5.2741647 4.9615987 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0806512086 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.52D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000076 0.001863 0.000222 Rot= 0.999999 0.000809 0.000253 0.001325 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122591524 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000210533 -0.000435522 0.000178020 2 8 0.000190675 0.000773304 0.000016251 3 6 0.000244175 -0.000638683 -0.000760794 4 8 -0.000224796 0.000300023 0.000564905 5 1 -0.000000000 -0.000000102 -0.000000550 6 1 -0.000000067 0.000000089 0.000000785 7 1 0.000000014 0.000000800 0.000001208 8 1 0.000000531 0.000000089 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.000773304 RMS 0.000316644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000816333 RMS 0.000211894 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 94 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.36D-06 DEPred=-5.37D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-02 DXNew= 8.4853D-01 6.7332D-02 Trust test= 9.98D-01 RLast= 2.24D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03261 0.09814 0.10313 0.15371 Eigenvalues --- 0.15958 0.16602 0.19199 0.23640 0.28131 Eigenvalues --- 0.33528 0.34758 0.34777 0.34864 0.36166 Eigenvalues --- 0.40170 0.919611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04154700D-03 Quartic linear search produced a step of -0.00131. Iteration 1 RMS(Cart)= 0.00003430 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71533 0.00000 0.00000 0.00000 0.00000 2.71533 R2 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R3 2.06335 -0.00000 -0.00000 -0.00000 -0.00000 2.06335 R4 2.06826 -0.00000 -0.00000 -0.00000 -0.00000 2.06826 R5 2.58009 -0.00000 0.00000 -0.00001 -0.00001 2.58008 R6 2.25179 0.00001 0.00000 0.00000 0.00000 2.25180 R7 2.08521 0.00000 -0.00000 0.00000 0.00000 2.08521 A1 1.85249 0.00000 -0.00000 0.00002 0.00002 1.85250 A2 1.92588 -0.00000 0.00000 -0.00001 -0.00001 1.92587 A3 1.93672 -0.00000 -0.00000 -0.00001 -0.00001 1.93670 A4 1.91814 0.00000 -0.00000 0.00000 0.00000 1.91814 A5 1.90970 0.00000 0.00000 0.00000 0.00000 1.90971 A6 1.91982 0.00000 0.00000 0.00000 0.00000 1.91982 A7 2.01296 0.00000 0.00000 0.00001 0.00001 2.01298 A8 2.16544 0.00000 0.00000 0.00003 0.00003 2.16547 A9 1.96508 0.00000 -0.00000 -0.00001 -0.00001 1.96507 A10 2.15195 -0.00002 -0.00000 -0.00002 -0.00002 2.15193 D1 3.09944 0.00000 0.00001 0.00006 0.00007 3.09951 D2 -1.10630 0.00000 0.00001 0.00007 0.00008 -1.10622 D3 1.02625 -0.00000 0.00001 0.00006 0.00007 1.02632 D4 1.62316 0.00082 -0.00000 0.00000 0.00000 1.62316 D5 -1.55786 0.00045 -0.00002 0.00001 -0.00000 -1.55787 D6 3.09804 -0.00041 -0.00002 0.00001 -0.00000 3.09803 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000075 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-3.894482D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4369 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1397 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3449 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9658 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9013 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4179 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9974 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3343 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0708 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.5907 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2978 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.5848 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -63.3863 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.8 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 93.0 -DE/DX = 0.0008 ! ! D5 D(1,2,3,8) -89.259 -DE/DX = 0.0004 ! ! D6 D(2,3,4,8) 177.5045 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413034 RMS(Int)= 0.00216710 Iteration 2 RMS(Cart)= 0.00001501 RMS(Int)= 0.00216705 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216705 Iteration 1 RMS(Cart)= 0.00146420 RMS(Int)= 0.00076830 Iteration 2 RMS(Cart)= 0.00051909 RMS(Int)= 0.00085167 Iteration 3 RMS(Cart)= 0.00018403 RMS(Int)= 0.00091548 Iteration 4 RMS(Cart)= 0.00006524 RMS(Int)= 0.00094140 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095095 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095439 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095561 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095604 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095620 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034094 -0.066027 0.096869 2 8 0 0.146530 0.438338 1.437630 3 6 0 1.315764 0.141860 2.077232 4 8 0 2.265350 0.861370 2.099749 5 1 0 -0.957090 0.214827 -0.249467 6 1 0 0.793714 0.386374 -0.543839 7 1 0 0.130388 -1.156113 0.079182 8 1 0 1.272546 -0.820628 2.615144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436894 0.000000 3 C 2.368065 1.365320 0.000000 4 O 3.138486 2.259814 1.191603 0.000000 5 H 1.086864 2.028356 3.253416 4.039920 0.000000 6 H 1.091878 2.085130 2.683717 3.062661 1.783647 7 H 1.094474 2.094735 2.661213 3.565249 1.780476 8 H 2.906010 2.058992 1.103449 2.020002 3.774843 6 7 8 6 H 0.000000 7 H 1.790928 0.000000 8 H 3.415451 2.801461 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.6064941 5.2546738 4.9551311 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0558500316 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.49D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005030 0.002365 -0.000011 Rot= 0.999999 -0.000318 0.000744 -0.000648 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122614554 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000316155 -0.000618277 0.000318014 2 8 0.000466593 0.001011734 -0.000336059 3 6 -0.000037361 -0.000338145 0.000038268 4 8 -0.000262392 0.000209066 0.000360830 5 1 0.000002703 -0.000009280 -0.000006416 6 1 -0.000008535 0.000018442 0.000005653 7 1 0.000009704 -0.000025066 -0.000033521 8 1 0.000145443 -0.000248474 -0.000346769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001011734 RMS 0.000322951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886935 RMS 0.000262640 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 95 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03261 0.09814 0.10313 0.15367 Eigenvalues --- 0.15958 0.16602 0.19199 0.23641 0.28131 Eigenvalues --- 0.33528 0.34758 0.34777 0.34864 0.36166 Eigenvalues --- 0.40170 0.919611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06639754D-05 EMin= 2.04156244D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00457703 RMS(Int)= 0.00001707 Iteration 2 RMS(Cart)= 0.00001756 RMS(Int)= 0.00000742 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000742 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71534 -0.00002 0.00000 -0.00021 -0.00021 2.71512 R2 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05388 R3 2.06335 -0.00000 0.00000 0.00002 0.00002 2.06336 R4 2.06826 0.00003 0.00000 0.00015 0.00015 2.06841 R5 2.58008 -0.00003 0.00000 -0.00006 -0.00006 2.58002 R6 2.25180 -0.00008 0.00000 -0.00011 -0.00011 2.25169 R7 2.08522 0.00004 0.00000 0.00017 0.00017 2.08539 A1 1.85250 0.00001 0.00000 0.00020 0.00020 1.85270 A2 1.92587 -0.00003 0.00000 -0.00040 -0.00040 1.92547 A3 1.93671 0.00006 0.00000 0.00047 0.00047 1.93718 A4 1.91814 -0.00001 0.00000 0.00013 0.00013 1.91827 A5 1.90971 -0.00001 0.00000 -0.00013 -0.00013 1.90957 A6 1.91982 -0.00001 0.00000 -0.00024 -0.00024 1.91957 A7 2.01298 0.00002 0.00000 -0.00130 -0.00130 2.01168 A8 2.16540 -0.00011 0.00000 -0.00032 -0.00034 2.16506 A9 1.96518 0.00005 0.00000 0.00038 0.00036 1.96553 A10 2.15158 0.00005 0.00000 0.00045 0.00042 2.15201 D1 3.09951 -0.00001 0.00000 -0.00805 -0.00805 3.09146 D2 -1.10622 -0.00003 0.00000 -0.00800 -0.00800 -1.11422 D3 1.02632 -0.00003 0.00000 -0.00826 -0.00826 1.01806 D4 1.64061 0.00089 0.00000 0.00000 0.00000 1.64061 D5 -1.54828 0.00088 0.00000 0.01161 0.01161 -1.53667 D6 3.08936 -0.00001 0.00000 0.01282 0.01282 3.10218 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.009772 0.001800 NO RMS Displacement 0.004578 0.001200 NO Predicted change in Energy=-5.332491D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034709 -0.065509 0.097931 2 8 0 0.146714 0.443395 1.436892 3 6 0 1.313896 0.143316 2.078488 4 8 0 2.266712 0.858499 2.099287 5 1 0 -0.957594 0.211091 -0.248625 6 1 0 0.792569 0.387408 -0.544508 7 1 0 0.134520 -1.155401 0.083063 8 1 0 1.269771 -0.822799 2.609973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436782 0.000000 3 C 2.366967 1.365287 0.000000 4 O 3.137046 2.259529 1.191544 0.000000 5 H 1.086864 2.028405 3.252648 4.040789 0.000000 6 H 1.091886 2.084757 2.685418 3.063443 1.783733 7 H 1.094554 2.095030 2.656937 3.559101 1.780458 8 H 2.899866 2.059278 1.103541 2.020261 3.768510 6 7 8 6 H 0.000000 7 H 1.790847 0.000000 8 H 3.412195 2.790107 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.5836485 5.2581753 4.9595397 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0734002823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000113 0.001848 0.000212 Rot= 0.999999 0.000798 0.000257 0.001313 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122619877 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000334594 -0.000678484 0.000284126 2 8 0.000304341 0.001204542 0.000019374 3 6 0.000387593 -0.000989663 -0.001193115 4 8 -0.000359314 0.000462310 0.000887532 5 1 0.000000014 -0.000000056 -0.000000603 6 1 -0.000000092 0.000000095 0.000000730 7 1 0.000000008 0.000000878 0.000001191 8 1 0.000002045 0.000000378 0.000000767 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204542 RMS 0.000495004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001280441 RMS 0.000332344 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 95 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.32D-06 DEPred=-5.33D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.7018D-02 Trust test= 9.98D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03263 0.09814 0.10312 0.15371 Eigenvalues --- 0.15959 0.16602 0.19199 0.23641 0.28142 Eigenvalues --- 0.33529 0.34758 0.34777 0.34864 0.36166 Eigenvalues --- 0.40172 0.919711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04344736D-03 Quartic linear search produced a step of -0.00154. Iteration 1 RMS(Cart)= 0.00003271 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71512 0.00000 0.00000 0.00000 0.00000 2.71513 R2 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R3 2.06336 -0.00000 -0.00000 -0.00000 -0.00000 2.06336 R4 2.06841 -0.00000 -0.00000 -0.00000 -0.00000 2.06840 R5 2.58002 -0.00000 0.00000 -0.00001 -0.00001 2.58001 R6 2.25169 0.00001 0.00000 0.00000 0.00000 2.25170 R7 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A1 1.85270 0.00000 -0.00000 0.00002 0.00001 1.85271 A2 1.92547 -0.00000 0.00000 -0.00001 -0.00001 1.92547 A3 1.93718 -0.00000 -0.00000 -0.00001 -0.00001 1.93717 A4 1.91827 0.00000 -0.00000 0.00000 0.00000 1.91827 A5 1.90957 0.00000 0.00000 0.00000 0.00000 1.90958 A6 1.91957 0.00000 0.00000 0.00000 0.00000 1.91958 A7 2.01168 0.00000 0.00000 0.00002 0.00002 2.01169 A8 2.16506 0.00000 0.00000 0.00003 0.00003 2.16509 A9 1.96553 0.00000 -0.00000 0.00000 -0.00000 1.96553 A10 2.15201 -0.00003 -0.00000 -0.00003 -0.00003 2.15198 D1 3.09146 0.00000 0.00001 0.00005 0.00007 3.09153 D2 -1.11422 0.00000 0.00001 0.00006 0.00007 -1.11415 D3 1.01806 -0.00000 0.00001 0.00005 0.00006 1.01812 D4 1.64061 0.00128 -0.00000 0.00000 0.00000 1.64061 D5 -1.53667 0.00070 -0.00002 0.00001 -0.00001 -1.53668 D6 3.10218 -0.00064 -0.00002 0.00001 -0.00001 3.10217 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000073 0.001800 YES RMS Displacement 0.000033 0.001200 YES Predicted change in Energy=-4.765242D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4368 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1517 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.3215 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9921 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9087 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4105 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9835 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2605 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0488 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6169 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3009 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 177.1278 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -63.8401 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 58.3304 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 94.0 -DE/DX = 0.0013 ! ! D5 D(1,2,3,8) -88.0446 -DE/DX = 0.0007 ! ! D6 D(2,3,4,8) 177.7417 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413182 RMS(Int)= 0.00216704 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00216699 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216699 Iteration 1 RMS(Cart)= 0.00146464 RMS(Int)= 0.00076824 Iteration 2 RMS(Cart)= 0.00051922 RMS(Int)= 0.00085161 Iteration 3 RMS(Cart)= 0.00018407 RMS(Int)= 0.00091540 Iteration 4 RMS(Cart)= 0.00006525 RMS(Int)= 0.00094132 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095087 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095430 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095553 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095596 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034041 -0.066201 0.097846 2 8 0 0.148940 0.445844 1.435364 3 6 0 1.315727 0.143672 2.076687 4 8 0 2.264891 0.863278 2.109075 5 1 0 -0.957653 0.212763 -0.248560 6 1 0 0.792818 0.382518 -0.546454 7 1 0 0.130241 -1.156451 0.085765 8 1 0 1.272291 -0.825424 2.602777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436784 0.000000 3 C 2.366977 1.365282 0.000000 4 O 3.144148 2.259510 1.191550 0.000000 5 H 1.086865 2.028417 3.252662 4.045541 0.000000 6 H 1.091885 2.084752 2.685396 3.074079 1.783734 7 H 1.094553 2.095022 2.656966 3.567887 1.780460 8 H 2.895576 2.059343 1.103542 2.020077 3.765715 6 7 8 6 H 0.000000 7 H 1.790848 0.000000 8 H 3.406856 2.783739 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.7784670 5.2388068 4.9530271 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0487134661 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.45D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005059 0.002352 -0.000030 Rot= 0.999999 -0.000314 0.000751 -0.000633 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122655396 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000440724 -0.000855246 0.000421690 2 8 0.000590422 0.001430285 -0.000327836 3 6 0.000097090 -0.000686878 -0.000393498 4 8 -0.000395446 0.000369864 0.000681255 5 1 0.000002736 -0.000009258 -0.000006659 6 1 -0.000009490 0.000017819 0.000005689 7 1 0.000009977 -0.000024171 -0.000031664 8 1 0.000145435 -0.000242414 -0.000348977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001430285 RMS 0.000465592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001346723 RMS 0.000371535 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 96 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03263 0.09814 0.10312 0.15367 Eigenvalues --- 0.15959 0.16602 0.19199 0.23642 0.28142 Eigenvalues --- 0.33529 0.34758 0.34777 0.34864 0.36166 Eigenvalues --- 0.40172 0.919711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05746462D-05 EMin= 2.04346201D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00454637 RMS(Int)= 0.00001681 Iteration 2 RMS(Cart)= 0.00001726 RMS(Int)= 0.00000735 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000735 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71513 -0.00002 0.00000 -0.00021 -0.00021 2.71492 R2 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R3 2.06336 -0.00000 0.00000 0.00001 0.00001 2.06338 R4 2.06841 0.00003 0.00000 0.00015 0.00015 2.06855 R5 2.58001 -0.00004 0.00000 -0.00010 -0.00010 2.57991 R6 2.25170 -0.00007 0.00000 -0.00010 -0.00010 2.25160 R7 2.08539 0.00004 0.00000 0.00017 0.00017 2.08556 A1 1.85271 0.00001 0.00000 0.00021 0.00021 1.85292 A2 1.92547 -0.00003 0.00000 -0.00040 -0.00040 1.92506 A3 1.93717 0.00005 0.00000 0.00044 0.00044 1.93761 A4 1.91827 -0.00001 0.00000 0.00013 0.00013 1.91840 A5 1.90958 -0.00001 0.00000 -0.00012 -0.00012 1.90945 A6 1.91958 -0.00001 0.00000 -0.00024 -0.00024 1.91934 A7 2.01169 0.00002 0.00000 -0.00126 -0.00126 2.01043 A8 2.16503 -0.00011 0.00000 -0.00031 -0.00033 2.16470 A9 1.96564 0.00005 0.00000 0.00033 0.00031 1.96595 A10 2.15166 0.00005 0.00000 0.00043 0.00041 2.15207 D1 3.09153 -0.00001 0.00000 -0.00800 -0.00800 3.08353 D2 -1.11415 -0.00003 0.00000 -0.00794 -0.00794 -1.12209 D3 1.01812 -0.00003 0.00000 -0.00822 -0.00822 1.00990 D4 1.65806 0.00135 0.00000 0.00000 0.00000 1.65806 D5 -1.52709 0.00113 0.00000 0.01156 0.01156 -1.51553 D6 3.09349 -0.00024 0.00000 0.01276 0.01276 3.10625 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.009800 0.001800 NO RMS Displacement 0.004547 0.001200 NO Predicted change in Energy=-5.287853D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034656 -0.065693 0.098895 2 8 0 0.149174 0.450833 1.434604 3 6 0 1.313859 0.145105 2.077947 4 8 0 2.266234 0.860440 2.108665 5 1 0 -0.958151 0.209061 -0.247690 6 1 0 0.791681 0.383515 -0.547133 7 1 0 0.134342 -1.155735 0.089621 8 1 0 1.269502 -0.827525 2.597591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436674 0.000000 3 C 2.365891 1.365229 0.000000 4 O 3.142743 2.259221 1.191497 0.000000 5 H 1.086866 2.028481 3.251877 4.046401 0.000000 6 H 1.091891 2.084377 2.687109 3.074903 1.783819 7 H 1.094630 2.095295 2.652713 3.561806 1.780445 8 H 2.889413 2.059581 1.103633 2.020334 3.759331 6 7 8 6 H 0.000000 7 H 1.790765 0.000000 8 H 3.403559 2.772404 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.7564950 5.2422420 4.9573625 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0663746404 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000154 0.001832 0.000202 Rot= 0.999999 0.000787 0.000261 0.001299 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122660673 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000460411 -0.000913913 0.000391215 2 8 0.000420182 0.001620011 0.000019426 3 6 0.000530962 -0.001323730 -0.001619723 4 8 -0.000494172 0.000615916 0.001206532 5 1 0.000000029 -0.000000001 -0.000000656 6 1 -0.000000117 0.000000111 0.000000677 7 1 -0.000000002 0.000000958 0.000001161 8 1 0.000003529 0.000000647 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.001620011 RMS 0.000668911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001736806 RMS 0.000450785 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 96 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.28D-06 DEPred=-5.29D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6644D-02 Trust test= 9.98D-01 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03266 0.09814 0.10311 0.15370 Eigenvalues --- 0.15960 0.16603 0.19200 0.23641 0.28151 Eigenvalues --- 0.33529 0.34758 0.34778 0.34864 0.36166 Eigenvalues --- 0.40173 0.919821000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04522725D-03 Quartic linear search produced a step of -0.00177. Iteration 1 RMS(Cart)= 0.00003147 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71492 0.00000 0.00000 0.00000 0.00000 2.71492 R2 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R3 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R4 2.06855 -0.00000 -0.00000 -0.00000 -0.00000 2.06855 R5 2.57991 -0.00000 0.00000 -0.00001 -0.00001 2.57990 R6 2.25160 0.00001 0.00000 0.00000 0.00000 2.25161 R7 2.08556 -0.00000 -0.00000 -0.00000 -0.00000 2.08556 A1 1.85292 0.00000 -0.00000 0.00001 0.00001 1.85294 A2 1.92506 -0.00000 0.00000 -0.00001 -0.00001 1.92506 A3 1.93761 -0.00000 -0.00000 -0.00001 -0.00001 1.93760 A4 1.91840 -0.00000 -0.00000 0.00000 0.00000 1.91840 A5 1.90945 0.00000 0.00000 0.00000 0.00000 1.90946 A6 1.91934 0.00000 0.00000 0.00000 0.00000 1.91934 A7 2.01043 0.00001 0.00000 0.00002 0.00002 2.01045 A8 2.16470 0.00000 0.00000 0.00003 0.00003 2.16473 A9 1.96595 0.00001 -0.00000 0.00001 0.00001 1.96596 A10 2.15207 -0.00003 -0.00000 -0.00004 -0.00004 2.15203 D1 3.08353 0.00000 0.00001 0.00004 0.00006 3.08359 D2 -1.12209 0.00000 0.00001 0.00005 0.00006 -1.12202 D3 1.00990 -0.00000 0.00001 0.00004 0.00005 1.00995 D4 1.65806 0.00174 -0.00000 0.00000 0.00000 1.65806 D5 -1.51553 0.00095 -0.00002 0.00001 -0.00001 -1.51554 D6 3.10625 -0.00086 -0.00002 0.00001 -0.00001 3.10624 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-5.777438D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4367 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1648 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2981 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0167 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.916 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4036 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9699 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.189 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0281 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6406 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3045 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.6733 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.2908 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 57.8632 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 95.0 -DE/DX = 0.0017 ! ! D5 D(1,2,3,8) -86.8334 -DE/DX = 0.001 ! ! D6 D(2,3,4,8) 177.9753 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413322 RMS(Int)= 0.00216698 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00216694 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216694 Iteration 1 RMS(Cart)= 0.00146507 RMS(Int)= 0.00076819 Iteration 2 RMS(Cart)= 0.00051935 RMS(Int)= 0.00085155 Iteration 3 RMS(Cart)= 0.00018410 RMS(Int)= 0.00091534 Iteration 4 RMS(Cart)= 0.00006526 RMS(Int)= 0.00094125 Iteration 5 RMS(Cart)= 0.00002313 RMS(Int)= 0.00095081 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095424 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095546 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095589 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033985 -0.066383 0.098810 2 8 0 0.151426 0.453268 1.433054 3 6 0 1.315703 0.145468 2.076138 4 8 0 2.264376 0.865125 2.118490 5 1 0 -0.958227 0.210724 -0.247609 6 1 0 0.791898 0.378632 -0.549075 7 1 0 0.130078 -1.156767 0.092321 8 1 0 1.272057 -0.830067 2.590370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436675 0.000000 3 C 2.365905 1.365225 0.000000 4 O 3.149835 2.259205 1.191503 0.000000 5 H 1.086866 2.028493 3.251893 4.051152 0.000000 6 H 1.091891 2.084373 2.687094 3.085574 1.783820 7 H 1.094629 2.095287 2.652743 3.570522 1.780447 8 H 2.885118 2.059646 1.103634 2.020159 3.756532 6 7 8 6 H 0.000000 7 H 1.790766 0.000000 8 H 3.398178 2.766061 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.9543710 5.2230052 4.9508056 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0418121380 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.41D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005087 0.002340 -0.000050 Rot= 0.999999 -0.000309 0.000758 -0.000618 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122708465 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000566900 -0.001084401 0.000526030 2 8 0.000716052 0.001832451 -0.000322562 3 6 0.000231545 -0.001018550 -0.000819323 4 8 -0.000528670 0.000521946 0.000997771 5 1 0.000002774 -0.000009218 -0.000006916 6 1 -0.000010442 0.000017198 0.000005685 7 1 0.000010213 -0.000023195 -0.000029811 8 1 0.000145428 -0.000236230 -0.000350875 ------------------------------------------------------------------- Cartesian Forces: Max 0.001832451 RMS 0.000621177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001798273 RMS 0.000483291 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 97 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03266 0.09814 0.10311 0.15366 Eigenvalues --- 0.15960 0.16603 0.19199 0.23642 0.28151 Eigenvalues --- 0.33529 0.34758 0.34778 0.34864 0.36166 Eigenvalues --- 0.40173 0.919811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04717887D-05 EMin= 2.04524104D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00450868 RMS(Int)= 0.00001652 Iteration 2 RMS(Cart)= 0.00001692 RMS(Int)= 0.00000727 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000727 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71492 -0.00002 0.00000 -0.00020 -0.00020 2.71472 R2 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R3 2.06337 -0.00000 0.00000 0.00001 0.00001 2.06338 R4 2.06855 0.00002 0.00000 0.00014 0.00014 2.06869 R5 2.57990 -0.00005 0.00000 -0.00014 -0.00014 2.57976 R6 2.25162 -0.00007 0.00000 -0.00009 -0.00009 2.25152 R7 2.08557 0.00004 0.00000 0.00017 0.00017 2.08574 A1 1.85294 0.00001 0.00000 0.00023 0.00023 1.85317 A2 1.92506 -0.00003 0.00000 -0.00040 -0.00040 1.92466 A3 1.93760 0.00005 0.00000 0.00041 0.00041 1.93801 A4 1.91840 -0.00001 0.00000 0.00013 0.00013 1.91852 A5 1.90946 -0.00001 0.00000 -0.00011 -0.00011 1.90934 A6 1.91934 -0.00001 0.00000 -0.00023 -0.00023 1.91911 A7 2.01045 0.00002 0.00000 -0.00122 -0.00122 2.00923 A8 2.16467 -0.00011 0.00000 -0.00029 -0.00031 2.16436 A9 1.96605 0.00005 0.00000 0.00029 0.00027 1.96632 A10 2.15174 0.00004 0.00000 0.00042 0.00040 2.15214 D1 3.08359 -0.00001 0.00000 -0.00794 -0.00794 3.07565 D2 -1.12202 -0.00003 0.00000 -0.00787 -0.00787 -1.12989 D3 1.00995 -0.00003 0.00000 -0.00816 -0.00816 1.00179 D4 1.67552 0.00180 0.00000 0.00000 0.00000 1.67552 D5 -1.50595 0.00137 0.00000 0.01150 0.01150 -1.49446 D6 3.09757 -0.00047 0.00000 0.01269 0.01269 3.11025 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009808 0.001800 NO RMS Displacement 0.004509 0.001200 NO Predicted change in Energy=-5.236386D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034600 -0.065886 0.099844 2 8 0 0.151711 0.458180 1.432272 3 6 0 1.313836 0.146876 2.077403 4 8 0 2.265698 0.862323 2.118136 5 1 0 -0.958717 0.207060 -0.246712 6 1 0 0.790768 0.379590 -0.549766 7 1 0 0.134141 -1.156048 0.096143 8 1 0 1.269261 -0.832096 2.585180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436567 0.000000 3 C 2.364836 1.365152 0.000000 4 O 3.148471 2.258912 1.191455 0.000000 5 H 1.086867 2.028571 3.251097 4.052003 0.000000 6 H 1.091895 2.083997 2.688823 3.086446 1.783903 7 H 1.094703 2.095538 2.648524 3.564521 1.780436 8 H 2.878951 2.059837 1.103725 2.020414 3.750113 6 7 8 6 H 0.000000 7 H 1.790682 0.000000 8 H 3.394852 2.754768 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.9334146 5.2263603 4.9550515 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0595271837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000197 0.001812 0.000190 Rot= 0.999999 0.000775 0.000266 0.001283 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122713690 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000587559 -0.001141361 0.000498946 2 8 0.000537691 0.002019037 0.000016506 3 6 0.000674165 -0.001640424 -0.002039519 4 8 -0.000629163 0.000760614 0.001521053 5 1 0.000000045 0.000000063 -0.000000707 6 1 -0.000000140 0.000000136 0.000000626 7 1 -0.000000014 0.000001040 0.000001118 8 1 0.000004975 0.000000894 0.000001978 ------------------------------------------------------------------- Cartesian Forces: Max 0.002039519 RMS 0.000838051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184444 RMS 0.000566961 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 97 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-06 DEPred=-5.24D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6212D-02 Trust test= 9.98D-01 RLast= 2.21D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03270 0.09814 0.10311 0.15369 Eigenvalues --- 0.15961 0.16603 0.19200 0.23640 0.28157 Eigenvalues --- 0.33530 0.34758 0.34778 0.34864 0.36166 Eigenvalues --- 0.40173 0.919921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04687360D-03 Quartic linear search produced a step of -0.00199. Iteration 1 RMS(Cart)= 0.00003094 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71472 0.00000 0.00000 0.00000 0.00000 2.71472 R2 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R3 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R4 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06869 R5 2.57976 -0.00000 0.00000 -0.00001 -0.00001 2.57975 R6 2.25152 0.00001 0.00000 0.00000 0.00000 2.25153 R7 2.08574 -0.00000 -0.00000 -0.00000 -0.00000 2.08574 A1 1.85317 0.00000 -0.00000 0.00001 0.00001 1.85318 A2 1.92466 -0.00000 0.00000 -0.00001 -0.00001 1.92465 A3 1.93801 -0.00000 -0.00000 -0.00001 -0.00001 1.93800 A4 1.91852 -0.00000 -0.00000 0.00000 -0.00000 1.91852 A5 1.90934 0.00000 0.00000 0.00000 0.00000 1.90934 A6 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A7 2.00923 0.00001 0.00000 0.00002 0.00003 2.00926 A8 2.16436 0.00000 0.00000 0.00003 0.00003 2.16439 A9 1.96632 0.00001 -0.00000 0.00002 0.00002 1.96634 A10 2.15214 -0.00004 -0.00000 -0.00005 -0.00005 2.15209 D1 3.07565 0.00000 0.00002 0.00003 0.00005 3.07570 D2 -1.12989 0.00000 0.00002 0.00004 0.00005 -1.12984 D3 1.00179 -0.00000 0.00002 0.00002 0.00004 1.00183 D4 1.67552 0.00218 -0.00000 0.00000 0.00000 1.67552 D5 -1.49446 0.00120 -0.00002 0.00001 -0.00001 -1.49447 D6 3.11025 -0.00109 -0.00003 0.00001 -0.00001 3.11024 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000078 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-6.930674D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4366 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1787 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2746 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0397 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9233 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3972 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9567 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1204 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0086 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6619 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3084 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 176.2218 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -64.738 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 57.3986 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 96.0 -DE/DX = 0.0022 ! ! D5 D(1,2,3,8) -85.6261 -DE/DX = 0.0012 ! ! D6 D(2,3,4,8) 178.2045 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413451 RMS(Int)= 0.00216694 Iteration 2 RMS(Cart)= 0.00001505 RMS(Int)= 0.00216689 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216689 Iteration 1 RMS(Cart)= 0.00146547 RMS(Int)= 0.00076815 Iteration 2 RMS(Cart)= 0.00051948 RMS(Int)= 0.00085151 Iteration 3 RMS(Cart)= 0.00018414 RMS(Int)= 0.00091530 Iteration 4 RMS(Cart)= 0.00006527 RMS(Int)= 0.00094120 Iteration 5 RMS(Cart)= 0.00002314 RMS(Int)= 0.00095075 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095418 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095541 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095584 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033925 -0.066574 0.099760 2 8 0 0.153988 0.460601 1.430699 3 6 0 1.315693 0.147245 2.075584 4 8 0 2.263802 0.866913 2.127995 5 1 0 -0.958810 0.208715 -0.246613 6 1 0 0.790954 0.374714 -0.551704 7 1 0 0.129893 -1.157061 0.098843 8 1 0 1.271852 -0.834554 2.577937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436568 0.000000 3 C 2.364853 1.365147 0.000000 4 O 3.155549 2.258900 1.191462 0.000000 5 H 1.086867 2.028581 3.251114 4.056750 0.000000 6 H 1.091894 2.083992 2.688817 3.097149 1.783903 7 H 1.094702 2.095531 2.648554 3.573163 1.780438 8 H 2.874651 2.059903 1.103726 2.020249 3.747312 6 7 8 6 H 0.000000 7 H 1.790683 0.000000 8 H 3.389432 2.748452 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.1343566 5.2072651 4.9484506 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0350994486 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005114 0.002327 -0.000071 Rot= 0.999999 -0.000304 0.000765 -0.000603 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122773514 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694257 -0.001305327 0.000630703 2 8 0.000842957 0.002217633 -0.000320156 3 6 0.000365898 -0.001332742 -0.001238110 4 8 -0.000661865 0.000665100 0.001309537 5 1 0.000002815 -0.000009160 -0.000007181 6 1 -0.000011390 0.000016580 0.000005641 7 1 0.000010415 -0.000022141 -0.000027972 8 1 0.000145428 -0.000229944 -0.000352461 ------------------------------------------------------------------- Cartesian Forces: Max 0.002217633 RMS 0.000778705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002240630 RMS 0.000594796 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 98 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03270 0.09814 0.10311 0.15365 Eigenvalues --- 0.15961 0.16603 0.19200 0.23641 0.28158 Eigenvalues --- 0.33530 0.34758 0.34778 0.34864 0.36166 Eigenvalues --- 0.40174 0.919921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03564619D-05 EMin= 2.04688648D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00446433 RMS(Int)= 0.00001619 Iteration 2 RMS(Cart)= 0.00001655 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71472 -0.00001 0.00000 -0.00020 -0.00020 2.71452 R2 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R3 2.06338 -0.00000 0.00000 0.00000 0.00000 2.06338 R4 2.06869 0.00002 0.00000 0.00013 0.00013 2.06882 R5 2.57975 -0.00006 0.00000 -0.00017 -0.00017 2.57958 R6 2.25154 -0.00007 0.00000 -0.00008 -0.00008 2.25146 R7 2.08574 0.00004 0.00000 0.00017 0.00017 2.08591 A1 1.85318 0.00001 0.00000 0.00025 0.00025 1.85343 A2 1.92465 -0.00003 0.00000 -0.00040 -0.00040 1.92425 A3 1.93800 0.00005 0.00000 0.00038 0.00038 1.93838 A4 1.91852 -0.00001 0.00000 0.00013 0.00013 1.91865 A5 1.90934 -0.00001 0.00000 -0.00011 -0.00011 1.90924 A6 1.91911 -0.00001 0.00000 -0.00023 -0.00023 1.91888 A7 2.00926 0.00003 0.00000 -0.00117 -0.00117 2.00809 A8 2.16434 -0.00011 0.00000 -0.00028 -0.00030 2.16404 A9 1.96642 0.00005 0.00000 0.00025 0.00023 1.96665 A10 2.15182 0.00003 0.00000 0.00041 0.00039 2.15221 D1 3.07570 -0.00001 0.00000 -0.00787 -0.00787 3.06783 D2 -1.12984 -0.00003 0.00000 -0.00779 -0.00779 -1.13763 D3 1.00184 -0.00003 0.00000 -0.00810 -0.00810 0.99374 D4 1.69297 0.00224 0.00000 0.00000 0.00000 1.69297 D5 -1.48489 0.00161 0.00000 0.01143 0.01142 -1.47346 D6 3.10156 -0.00069 0.00000 0.01261 0.01261 3.11417 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009794 0.001800 NO RMS Displacement 0.004465 0.001200 NO Predicted change in Energy=-5.178630D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034537 -0.066089 0.100775 2 8 0 0.154326 0.465432 1.429894 3 6 0 1.313830 0.148627 2.076856 4 8 0 2.265102 0.864152 2.127699 5 1 0 -0.959295 0.205096 -0.245691 6 1 0 0.789831 0.375632 -0.552411 7 1 0 0.133910 -1.156341 0.102624 8 1 0 1.269056 -0.836508 2.572754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436461 0.000000 3 C 2.363808 1.365055 0.000000 4 O 3.154233 2.258602 1.191419 0.000000 5 H 1.086868 2.028672 3.250309 4.057594 0.000000 6 H 1.091896 2.083617 2.690566 3.098074 1.783984 7 H 1.094773 2.095759 2.644379 3.567253 1.780430 8 H 2.868495 2.060048 1.103816 2.020501 3.740872 6 7 8 6 H 0.000000 7 H 1.790598 0.000000 8 H 3.386088 2.737223 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.1145525 5.2105275 4.9525914 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0528130218 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000243 0.001791 0.000177 Rot= 0.999999 0.000762 0.000270 0.001266 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122778680 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000715617 -0.001360426 0.000606979 2 8 0.000656370 0.002401049 0.000010714 3 6 0.000817086 -0.001939383 -0.002451449 4 8 -0.000764084 0.000896221 0.001830281 5 1 0.000000060 0.000000131 -0.000000758 6 1 -0.000000160 0.000000168 0.000000581 7 1 -0.000000030 0.000001122 0.000001064 8 1 0.000006376 0.000001117 0.000002589 ------------------------------------------------------------------- Cartesian Forces: Max 0.002451449 RMS 0.001002138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002622438 RMS 0.000680633 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 98 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-06 DEPred=-5.18D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5727D-02 Trust test= 9.98D-01 RLast= 2.19D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03275 0.09814 0.10310 0.15368 Eigenvalues --- 0.15962 0.16603 0.19200 0.23639 0.28162 Eigenvalues --- 0.33531 0.34758 0.34778 0.34864 0.36165 Eigenvalues --- 0.40173 0.920041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04839599D-03 Quartic linear search produced a step of -0.00219. Iteration 1 RMS(Cart)= 0.00003183 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71452 0.00000 0.00000 0.00000 0.00000 2.71452 R2 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R3 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R4 2.06882 -0.00000 -0.00000 -0.00000 -0.00000 2.06882 R5 2.57958 -0.00000 0.00000 -0.00001 -0.00001 2.57957 R6 2.25146 0.00001 0.00000 0.00000 0.00000 2.25146 R7 2.08591 -0.00000 -0.00000 -0.00000 -0.00000 2.08591 A1 1.85343 0.00000 -0.00000 0.00001 0.00001 1.85344 A2 1.92425 -0.00000 0.00000 -0.00001 -0.00001 1.92424 A3 1.93838 -0.00000 -0.00000 -0.00001 -0.00001 1.93837 A4 1.91865 -0.00000 -0.00000 -0.00000 -0.00000 1.91865 A5 1.90924 0.00000 0.00000 0.00000 0.00000 1.90924 A6 1.91888 0.00000 0.00000 0.00000 0.00000 1.91888 A7 2.00809 0.00001 0.00000 0.00003 0.00003 2.00812 A8 2.16404 0.00000 0.00000 0.00003 0.00003 2.16407 A9 1.96665 0.00001 -0.00000 0.00003 0.00003 1.96668 A10 2.15221 -0.00004 -0.00000 -0.00006 -0.00006 2.15215 D1 3.06783 0.00000 0.00002 0.00002 0.00004 3.06786 D2 -1.13763 0.00000 0.00002 0.00002 0.00004 -1.13759 D3 0.99374 -0.00000 0.00002 0.00001 0.00003 0.99377 D4 1.69297 0.00262 -0.00000 0.00000 0.00000 1.69297 D5 -1.47346 0.00144 -0.00003 0.00001 -0.00002 -1.47348 D6 3.11417 -0.00130 -0.00003 0.00001 -0.00002 3.11415 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000032 0.001200 YES Predicted change in Energy=-8.225311D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4365 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.1936 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2512 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0609 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9306 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3913 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.055 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9903 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6809 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3127 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 175.7736 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.1815 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.9369 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 97.0 -DE/DX = 0.0026 ! ! D5 D(1,2,3,8) -84.4231 -DE/DX = 0.0014 ! ! D6 D(2,3,4,8) 178.4287 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413571 RMS(Int)= 0.00216691 Iteration 2 RMS(Cart)= 0.00001507 RMS(Int)= 0.00216686 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216686 Iteration 1 RMS(Cart)= 0.00146585 RMS(Int)= 0.00076813 Iteration 2 RMS(Cart)= 0.00051960 RMS(Int)= 0.00085148 Iteration 3 RMS(Cart)= 0.00018418 RMS(Int)= 0.00091526 Iteration 4 RMS(Cart)= 0.00006529 RMS(Int)= 0.00094116 Iteration 5 RMS(Cart)= 0.00002314 RMS(Int)= 0.00095072 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095415 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095537 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095580 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033859 -0.066774 0.100692 2 8 0 0.156628 0.467838 1.428298 3 6 0 1.315699 0.149003 2.075028 4 8 0 2.263167 0.868646 2.137589 5 1 0 -0.959404 0.206742 -0.245576 6 1 0 0.789984 0.370762 -0.554345 7 1 0 0.129680 -1.157335 0.105323 8 1 0 1.271683 -0.838883 2.565491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436461 0.000000 3 C 2.363827 1.365050 0.000000 4 O 3.161293 2.258594 1.191425 0.000000 5 H 1.086869 2.028683 3.250328 4.062333 0.000000 6 H 1.091896 2.083612 2.690569 3.108805 1.783984 7 H 1.094772 2.095752 2.644410 3.575818 1.780432 8 H 2.864192 2.060115 1.103816 2.020345 3.738071 6 7 8 6 H 0.000000 7 H 1.790599 0.000000 8 H 3.380630 2.730937 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.3185671 5.1915844 4.9459465 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0285305384 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005139 0.002313 -0.000092 Rot= 0.999999 -0.000300 0.000772 -0.000587 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122850268 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000822371 -0.001517675 0.000735393 2 8 0.000970622 0.002585348 -0.000320536 3 6 0.000500037 -0.001629143 -0.001648816 4 8 -0.000794839 0.000799166 0.001615745 5 1 0.000002861 -0.000009082 -0.000007449 6 1 -0.000012332 0.000015972 0.000005556 7 1 0.000010584 -0.000021013 -0.000026158 8 1 0.000145438 -0.000223573 -0.000353735 ------------------------------------------------------------------- Cartesian Forces: Max 0.002585348 RMS 0.000934327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002672898 RMS 0.000704778 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 99 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03275 0.09815 0.10310 0.15364 Eigenvalues --- 0.15962 0.16603 0.19200 0.23640 0.28162 Eigenvalues --- 0.33531 0.34758 0.34778 0.34864 0.36165 Eigenvalues --- 0.40174 0.920041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02298068D-05 EMin= 2.04840792D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00441386 RMS(Int)= 0.00001583 Iteration 2 RMS(Cart)= 0.00001616 RMS(Int)= 0.00000709 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000709 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71452 -0.00001 0.00000 -0.00020 -0.00020 2.71432 R2 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05389 R3 2.06338 -0.00001 0.00000 -0.00000 -0.00000 2.06338 R4 2.06882 0.00002 0.00000 0.00013 0.00013 2.06895 R5 2.57957 -0.00006 0.00000 -0.00021 -0.00021 2.57936 R6 2.25147 -0.00006 0.00000 -0.00007 -0.00007 2.25140 R7 2.08591 0.00004 0.00000 0.00017 0.00017 2.08608 A1 1.85344 0.00001 0.00000 0.00026 0.00026 1.85370 A2 1.92424 -0.00003 0.00000 -0.00040 -0.00040 1.92384 A3 1.93837 0.00004 0.00000 0.00035 0.00035 1.93872 A4 1.91865 -0.00001 0.00000 0.00012 0.00012 1.91877 A5 1.90924 -0.00001 0.00000 -0.00010 -0.00010 1.90915 A6 1.91888 -0.00001 0.00000 -0.00022 -0.00022 1.91866 A7 2.00812 0.00003 0.00000 -0.00111 -0.00111 2.00701 A8 2.16402 -0.00011 0.00000 -0.00026 -0.00028 2.16374 A9 1.96676 0.00005 0.00000 0.00021 0.00019 1.96695 A10 2.15192 0.00003 0.00000 0.00040 0.00038 2.15229 D1 3.06786 -0.00001 0.00000 -0.00780 -0.00780 3.06006 D2 -1.13759 -0.00003 0.00000 -0.00771 -0.00771 -1.14531 D3 0.99377 -0.00003 0.00000 -0.00803 -0.00803 0.98573 D4 1.71042 0.00267 0.00000 0.00000 0.00000 1.71042 D5 -1.46389 0.00185 0.00000 0.01134 0.01134 -1.45255 D6 3.10547 -0.00091 0.00000 0.01252 0.01252 3.11799 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.009759 0.001800 NO RMS Displacement 0.004414 0.001200 NO Predicted change in Energy=-5.115165D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034469 -0.066303 0.101685 2 8 0 0.157021 0.472581 1.427469 3 6 0 1.313843 0.150358 2.076308 4 8 0 2.264442 0.865928 2.137354 5 1 0 -0.959883 0.203172 -0.244630 6 1 0 0.788867 0.371639 -0.555069 7 1 0 0.133646 -1.156616 0.109056 8 1 0 1.268893 -0.840760 2.560327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436356 0.000000 3 C 2.362811 1.364938 0.000000 4 O 3.160028 2.258291 1.191388 0.000000 5 H 1.086870 2.028785 3.249518 4.063171 0.000000 6 H 1.091895 2.083237 2.692343 3.109789 1.784062 7 H 1.094839 2.095959 2.640289 3.570009 1.780427 8 H 2.858060 2.060216 1.103906 2.020595 3.731624 6 7 8 6 H 0.000000 7 H 1.790513 0.000000 8 H 3.377281 2.719795 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.3000438 5.1947428 4.9499680 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0461897266 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000292 0.001767 0.000163 Rot= 0.999999 0.000748 0.000275 0.001248 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122855370 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000844175 -0.001570768 0.000714984 2 8 0.000775736 0.002765581 0.000002152 3 6 0.000959602 -0.002220344 -0.002854513 4 8 -0.000898737 0.001022607 0.002133444 5 1 0.000000073 0.000000200 -0.000000807 6 1 -0.000000177 0.000000206 0.000000542 7 1 -0.000000047 0.000001202 0.000001000 8 1 0.000007726 0.000001316 0.000003198 ------------------------------------------------------------------- Cartesian Forces: Max 0.002854513 RMS 0.001160917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003049937 RMS 0.000791581 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 99 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.10D-06 DEPred=-5.12D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.4853D-01 6.5194D-02 Trust test= 9.97D-01 RLast= 2.17D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03282 0.09815 0.10309 0.15366 Eigenvalues --- 0.15963 0.16604 0.19201 0.23638 0.28165 Eigenvalues --- 0.33532 0.34758 0.34778 0.34864 0.36164 Eigenvalues --- 0.40172 0.920161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04980892D-03 Quartic linear search produced a step of -0.00238. Iteration 1 RMS(Cart)= 0.00003404 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71432 0.00000 0.00000 -0.00000 0.00000 2.71432 R2 2.05389 0.00000 -0.00000 0.00000 0.00000 2.05389 R3 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R4 2.06895 -0.00000 -0.00000 -0.00000 -0.00000 2.06894 R5 2.57936 -0.00000 0.00000 -0.00001 -0.00001 2.57935 R6 2.25140 0.00001 0.00000 0.00000 0.00000 2.25140 R7 2.08608 -0.00000 -0.00000 -0.00000 -0.00000 2.08608 A1 1.85370 0.00000 -0.00000 0.00001 0.00001 1.85371 A2 1.92384 -0.00000 0.00000 -0.00001 -0.00001 1.92383 A3 1.93872 -0.00000 -0.00000 -0.00001 -0.00001 1.93871 A4 1.91877 -0.00000 -0.00000 -0.00000 -0.00000 1.91877 A5 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915 A6 1.91866 0.00000 0.00000 0.00000 0.00000 1.91866 A7 2.00701 0.00001 0.00000 0.00003 0.00003 2.00705 A8 2.16374 0.00000 0.00000 0.00003 0.00003 2.16377 A9 1.96695 0.00001 -0.00000 0.00004 0.00004 1.96699 A10 2.15229 -0.00004 -0.00000 -0.00007 -0.00007 2.15222 D1 3.06006 0.00000 0.00002 0.00001 0.00003 3.06009 D2 -1.14531 0.00000 0.00002 0.00001 0.00003 -1.14528 D3 0.98573 -0.00000 0.00002 -0.00000 0.00002 0.98575 D4 1.71042 0.00305 -0.00000 0.00000 0.00000 1.71042 D5 -1.45255 0.00167 -0.00003 0.00001 -0.00002 -1.45257 D6 3.11799 -0.00152 -0.00003 0.00001 -0.00002 3.11797 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-9.650082D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4364 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2092 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2278 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0806 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9377 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.386 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.931 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9933 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.973 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6977 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3173 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 175.3288 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -65.6212 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.4784 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 98.0 -DE/DX = 0.003 ! ! D5 D(1,2,3,8) -83.225 -DE/DX = 0.0017 ! ! D6 D(2,3,4,8) 178.6476 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413681 RMS(Int)= 0.00216688 Iteration 2 RMS(Cart)= 0.00001508 RMS(Int)= 0.00216683 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216683 Iteration 1 RMS(Cart)= 0.00146621 RMS(Int)= 0.00076811 Iteration 2 RMS(Cart)= 0.00051972 RMS(Int)= 0.00085146 Iteration 3 RMS(Cart)= 0.00018422 RMS(Int)= 0.00091524 Iteration 4 RMS(Cart)= 0.00006530 RMS(Int)= 0.00094114 Iteration 5 RMS(Cart)= 0.00002315 RMS(Int)= 0.00095069 Iteration 6 RMS(Cart)= 0.00000820 RMS(Int)= 0.00095412 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095534 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095578 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033788 -0.066986 0.101603 2 8 0 0.159348 0.474974 1.425851 3 6 0 1.315725 0.150741 2.074471 4 8 0 2.262465 0.870327 2.147274 5 1 0 -0.960007 0.204810 -0.244497 6 1 0 0.788988 0.366776 -0.557000 7 1 0 0.129431 -1.157591 0.111753 8 1 0 1.271559 -0.843052 2.553045 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436357 0.000000 3 C 2.362833 1.364933 0.000000 4 O 3.167069 2.258286 1.191394 0.000000 5 H 1.086870 2.028795 3.249538 4.067900 0.000000 6 H 1.091895 2.083232 2.692353 3.120544 1.784062 7 H 1.094838 2.095952 2.640320 3.578495 1.780429 8 H 2.853756 2.060284 1.103906 2.020449 3.728826 6 7 8 6 H 0.000000 7 H 1.790514 0.000000 8 H 3.371786 2.713539 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.5071359 5.1759630 4.9432786 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0220631605 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005163 0.002300 -0.000113 Rot= 0.999999 -0.000295 0.000779 -0.000571 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122938433 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000950823 -0.001721140 0.000839788 2 8 0.001098548 0.002935206 -0.000323612 3 6 0.000633846 -0.001907531 -0.002050446 4 8 -0.000927400 0.000924027 0.001915633 5 1 0.000002911 -0.000008984 -0.000007714 6 1 -0.000013268 0.000015376 0.000005429 7 1 0.000010723 -0.000019817 -0.000024379 8 1 0.000145462 -0.000217135 -0.000354699 ------------------------------------------------------------------- Cartesian Forces: Max 0.002935206 RMS 0.001086330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003094251 RMS 0.000812559 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 100 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03282 0.09815 0.10309 0.15363 Eigenvalues --- 0.15963 0.16604 0.19201 0.23639 0.28165 Eigenvalues --- 0.33532 0.34758 0.34778 0.34864 0.36164 Eigenvalues --- 0.40173 0.920161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00929919D-05 EMin= 2.04981985D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00435753 RMS(Int)= 0.00001545 Iteration 2 RMS(Cart)= 0.00001575 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71432 -0.00001 0.00000 -0.00020 -0.00020 2.71412 R2 2.05389 -0.00000 0.00000 0.00000 0.00000 2.05389 R3 2.06338 -0.00001 0.00000 -0.00000 -0.00000 2.06338 R4 2.06894 0.00002 0.00000 0.00012 0.00012 2.06906 R5 2.57935 -0.00007 0.00000 -0.00025 -0.00025 2.57910 R6 2.25141 -0.00006 0.00000 -0.00006 -0.00006 2.25135 R7 2.08608 0.00004 0.00000 0.00017 0.00017 2.08625 A1 1.85371 0.00001 0.00000 0.00027 0.00027 1.85399 A2 1.92383 -0.00003 0.00000 -0.00040 -0.00040 1.92343 A3 1.93871 0.00004 0.00000 0.00032 0.00032 1.93904 A4 1.91877 -0.00001 0.00000 0.00012 0.00012 1.91890 A5 1.90915 -0.00001 0.00000 -0.00009 -0.00009 1.90906 A6 1.91866 -0.00001 0.00000 -0.00022 -0.00022 1.91844 A7 2.00705 0.00003 0.00000 -0.00104 -0.00104 2.00600 A8 2.16373 -0.00011 0.00000 -0.00025 -0.00027 2.16346 A9 1.96705 0.00005 0.00000 0.00017 0.00015 1.96720 A10 2.15201 0.00003 0.00000 0.00038 0.00037 2.15238 D1 3.06009 -0.00001 0.00000 -0.00772 -0.00772 3.05237 D2 -1.14528 -0.00003 0.00000 -0.00763 -0.00763 -1.15291 D3 0.98575 -0.00003 0.00000 -0.00796 -0.00796 0.97779 D4 1.72788 0.00309 0.00000 0.00000 0.00000 1.72788 D5 -1.44299 0.00208 0.00000 0.01125 0.01125 -1.43173 D6 3.10929 -0.00112 0.00000 0.01242 0.01242 3.12170 Item Value Threshold Converged? Maximum Force 0.000419 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.009704 0.001800 NO RMS Displacement 0.004357 0.001200 NO Predicted change in Energy=-5.046584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034393 -0.066527 0.102571 2 8 0 0.159797 0.479624 1.424998 3 6 0 1.313878 0.152067 2.075760 4 8 0 2.263714 0.867654 2.147101 5 1 0 -0.960482 0.201296 -0.243528 6 1 0 0.787876 0.367611 -0.557744 7 1 0 0.133341 -1.156873 0.115431 8 1 0 1.268781 -0.844851 2.547910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436252 0.000000 3 C 2.361851 1.364803 0.000000 4 O 3.165860 2.257978 1.191362 0.000000 5 H 1.086872 2.028909 3.248728 4.068732 0.000000 6 H 1.091892 2.082858 2.694157 3.121591 1.784137 7 H 1.094902 2.096137 2.636263 3.572798 1.780428 8 H 2.847663 2.060342 1.103995 2.020696 3.722387 6 7 8 6 H 0.000000 7 H 1.790428 0.000000 8 H 3.368445 2.702506 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.4900130 5.1790075 4.9471673 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0396176031 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000342 0.001741 0.000148 Rot= 0.999999 0.000734 0.000279 0.001229 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122943466 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000972830 -0.001772109 0.000822650 2 8 0.000895326 0.003112271 -0.000009075 3 6 0.001101583 -0.002483145 -0.003247770 4 8 -0.001032924 0.001139689 0.002429812 5 1 0.000000084 0.000000269 -0.000000853 6 1 -0.000000193 0.000000255 0.000000508 7 1 -0.000000063 0.000001279 0.000000924 8 1 0.000009017 0.000001491 0.000003805 ------------------------------------------------------------------- Cartesian Forces: Max 0.003247770 RMS 0.001314167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003466155 RMS 0.000899602 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 100 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.03D-06 DEPred=-5.05D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.15D-02 DXNew= 8.4853D-01 6.4619D-02 Trust test= 9.97D-01 RLast= 2.15D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03290 0.09815 0.10308 0.15365 Eigenvalues --- 0.15964 0.16604 0.19201 0.23635 0.28165 Eigenvalues --- 0.33533 0.34758 0.34778 0.34864 0.36163 Eigenvalues --- 0.40172 0.920281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05109920D-03 Quartic linear search produced a step of -0.00256. Iteration 1 RMS(Cart)= 0.00003714 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71412 0.00000 0.00000 -0.00000 0.00000 2.71412 R2 2.05389 0.00000 -0.00000 0.00000 0.00000 2.05389 R3 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R4 2.06906 -0.00000 -0.00000 -0.00000 -0.00000 2.06906 R5 2.57910 -0.00000 0.00000 -0.00001 -0.00001 2.57909 R6 2.25135 0.00001 0.00000 0.00000 0.00000 2.25135 R7 2.08625 -0.00000 -0.00000 -0.00000 -0.00000 2.08624 A1 1.85399 0.00000 -0.00000 0.00001 0.00001 1.85400 A2 1.92343 -0.00000 0.00000 -0.00001 -0.00001 1.92342 A3 1.93904 -0.00000 -0.00000 -0.00001 -0.00001 1.93903 A4 1.91890 -0.00000 -0.00000 -0.00000 -0.00000 1.91889 A5 1.90906 0.00000 0.00000 0.00000 0.00000 1.90907 A6 1.91844 0.00000 0.00000 0.00000 0.00000 1.91845 A7 2.00600 0.00001 0.00000 0.00004 0.00004 2.00604 A8 2.16346 0.00000 0.00000 0.00003 0.00003 2.16349 A9 1.96720 0.00002 -0.00000 0.00005 0.00005 1.96725 A10 2.15238 -0.00004 -0.00000 -0.00008 -0.00008 2.15230 D1 3.05237 0.00000 0.00002 -0.00000 0.00001 3.05238 D2 -1.15291 0.00000 0.00002 -0.00001 0.00001 -1.15290 D3 0.97779 -0.00000 0.00002 -0.00001 0.00001 0.97780 D4 1.72788 0.00347 -0.00000 0.00000 0.00000 1.72788 D5 -1.43173 0.00190 -0.00003 0.00001 -0.00002 -1.43176 D6 3.12170 -0.00172 -0.00003 0.00001 -0.00002 3.12168 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000086 0.001800 YES RMS Displacement 0.000037 0.001200 YES Predicted change in Energy=-1.118134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4363 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3648 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2256 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.2045 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0986 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9446 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3813 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9187 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9355 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9569 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7124 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3222 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 174.8878 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -66.0569 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 56.0234 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 99.0 -DE/DX = 0.0035 ! ! D5 D(1,2,3,8) -82.0322 -DE/DX = 0.0019 ! ! D6 D(2,3,4,8) 178.8604 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413781 RMS(Int)= 0.00216686 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00216681 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216681 Iteration 1 RMS(Cart)= 0.00146654 RMS(Int)= 0.00076810 Iteration 2 RMS(Cart)= 0.00051983 RMS(Int)= 0.00085145 Iteration 3 RMS(Cart)= 0.00018426 RMS(Int)= 0.00091523 Iteration 4 RMS(Cart)= 0.00006531 RMS(Int)= 0.00094113 Iteration 5 RMS(Cart)= 0.00002315 RMS(Int)= 0.00095068 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095411 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095533 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095576 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033709 -0.067208 0.102490 2 8 0 0.162149 0.482003 1.423358 3 6 0 1.315773 0.152457 2.073915 4 8 0 2.261694 0.871956 2.157049 5 1 0 -0.960621 0.202926 -0.243379 6 1 0 0.787965 0.362755 -0.559672 7 1 0 0.129144 -1.157829 0.118128 8 1 0 1.271484 -0.847061 2.540611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436253 0.000000 3 C 2.361876 1.364798 0.000000 4 O 3.172878 2.257976 1.191368 0.000000 5 H 1.086872 2.028919 3.248749 4.073447 0.000000 6 H 1.091892 2.082852 2.694176 3.132368 1.784136 7 H 1.094900 2.096131 2.636293 3.581200 1.780430 8 H 2.843360 2.060411 1.103994 2.020558 3.719593 6 7 8 6 H 0.000000 7 H 1.790429 0.000000 8 H 3.362915 2.696283 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.7001845 5.1604030 4.9404325 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0156581764 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005185 0.002286 -0.000135 Rot= 0.999999 -0.000290 0.000786 -0.000556 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123037693 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001079210 -0.001915450 0.000943580 2 8 0.001226251 0.003266900 -0.000329293 3 6 0.000767206 -0.002167762 -0.002442054 4 8 -0.001059355 0.001039606 0.002208475 5 1 0.000002961 -0.000008873 -0.000007973 6 1 -0.000014193 0.000014787 0.000005265 7 1 0.000010831 -0.000018559 -0.000022639 8 1 0.000145508 -0.000210650 -0.000355361 ------------------------------------------------------------------- Cartesian Forces: Max 0.003266900 RMS 0.001233794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003503925 RMS 0.000917707 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 101 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03290 0.09815 0.10308 0.15362 Eigenvalues --- 0.15964 0.16604 0.19201 0.23636 0.28165 Eigenvalues --- 0.33533 0.34758 0.34778 0.34864 0.36163 Eigenvalues --- 0.40173 0.920281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.94718382D-06 EMin= 2.05110912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00429556 RMS(Int)= 0.00001505 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71412 -0.00001 0.00000 -0.00019 -0.00019 2.71393 R2 2.05389 -0.00000 0.00000 0.00000 0.00000 2.05389 R3 2.06338 -0.00001 0.00000 -0.00001 -0.00001 2.06337 R4 2.06906 0.00002 0.00000 0.00011 0.00011 2.06918 R5 2.57909 -0.00008 0.00000 -0.00028 -0.00028 2.57881 R6 2.25136 -0.00006 0.00000 -0.00005 -0.00005 2.25131 R7 2.08625 0.00003 0.00000 0.00017 0.00017 2.08641 A1 1.85400 0.00001 0.00000 0.00029 0.00029 1.85428 A2 1.92342 -0.00002 0.00000 -0.00039 -0.00039 1.92303 A3 1.93903 0.00004 0.00000 0.00030 0.00030 1.93933 A4 1.91889 -0.00001 0.00000 0.00012 0.00012 1.91901 A5 1.90907 -0.00001 0.00000 -0.00008 -0.00008 1.90899 A6 1.91845 -0.00001 0.00000 -0.00021 -0.00021 1.91824 A7 2.00604 0.00004 0.00000 -0.00097 -0.00097 2.00507 A8 2.16345 -0.00011 0.00000 -0.00024 -0.00026 2.16319 A9 1.96731 0.00005 0.00000 0.00013 0.00011 1.96743 A10 2.15212 0.00003 0.00000 0.00037 0.00035 2.15247 D1 3.05238 -0.00001 0.00000 -0.00764 -0.00764 3.04474 D2 -1.15290 -0.00003 0.00000 -0.00754 -0.00754 -1.16044 D3 0.97780 -0.00003 0.00000 -0.00788 -0.00788 0.96992 D4 1.74533 0.00350 0.00000 0.00000 0.00000 1.74533 D5 -1.42217 0.00230 0.00000 0.01116 0.01116 -1.41102 D6 3.11300 -0.00133 0.00000 0.01231 0.01231 3.12531 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.009629 0.001800 NO RMS Displacement 0.004295 0.001200 NO Predicted change in Energy=-4.973483D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034308 -0.066764 0.103432 2 8 0 0.162654 0.486556 1.422481 3 6 0 1.313936 0.153754 2.075214 4 8 0 2.262915 0.869332 2.156940 5 1 0 -0.961092 0.199471 -0.242389 6 1 0 0.786857 0.363546 -0.560437 7 1 0 0.132991 -1.157115 0.121744 8 1 0 1.268726 -0.848780 2.535516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436150 0.000000 3 C 2.360932 1.364650 0.000000 4 O 3.171729 2.257663 1.191341 0.000000 5 H 1.086874 2.029043 3.247942 4.074275 0.000000 6 H 1.091888 2.082480 2.696012 3.133481 1.784209 7 H 1.094961 2.096295 2.632309 3.575624 1.780431 8 H 2.837318 2.060428 1.104082 2.020803 3.713176 6 7 8 6 H 0.000000 7 H 1.790342 0.000000 8 H 3.359592 2.685379 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.6845719 5.1633255 4.9441765 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0330602734 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000395 0.001712 0.000133 Rot= 0.999999 0.000719 0.000284 0.001209 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123042653 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001101187 -0.001964215 0.000929672 2 8 0.001014698 0.003440845 -0.000022866 3 6 0.001242888 -0.002727705 -0.003630330 4 8 -0.001166452 0.001247424 0.002718696 5 1 0.000000095 0.000000340 -0.000000893 6 1 -0.000000208 0.000000315 0.000000477 7 1 -0.000000077 0.000001352 0.000000836 8 1 0.000010243 0.000001644 0.000004408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630330 RMS 0.001461693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003870372 RMS 0.001004510 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 101 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.96D-06 DEPred=-4.97D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.4003D-02 Trust test= 9.97D-01 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03299 0.09816 0.10307 0.15363 Eigenvalues --- 0.15965 0.16604 0.19202 0.23632 0.28163 Eigenvalues --- 0.33535 0.34758 0.34778 0.34865 0.36161 Eigenvalues --- 0.40171 0.920401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05224091D-03 Quartic linear search produced a step of -0.00272. Iteration 1 RMS(Cart)= 0.00004111 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71393 0.00000 0.00000 -0.00000 -0.00000 2.71393 R2 2.05389 0.00000 -0.00000 0.00000 0.00000 2.05389 R3 2.06337 -0.00000 0.00000 -0.00000 -0.00000 2.06337 R4 2.06918 -0.00000 -0.00000 -0.00000 -0.00000 2.06917 R5 2.57881 -0.00000 0.00000 -0.00001 -0.00001 2.57880 R6 2.25131 0.00001 0.00000 0.00000 0.00000 2.25131 R7 2.08641 -0.00000 -0.00000 -0.00000 -0.00000 2.08641 A1 1.85428 0.00000 -0.00000 0.00001 0.00001 1.85430 A2 1.92303 -0.00000 0.00000 -0.00001 -0.00001 1.92302 A3 1.93933 -0.00000 -0.00000 -0.00001 -0.00001 1.93932 A4 1.91901 -0.00000 -0.00000 -0.00000 -0.00000 1.91901 A5 1.90899 0.00000 0.00000 0.00000 0.00001 1.90900 A6 1.91824 0.00000 0.00000 0.00000 0.00000 1.91824 A7 2.00507 0.00001 0.00000 0.00004 0.00004 2.00511 A8 2.16319 0.00000 0.00000 0.00003 0.00003 2.16322 A9 1.96743 0.00002 -0.00000 0.00006 0.00006 1.96748 A10 2.15247 -0.00004 -0.00000 -0.00009 -0.00009 2.15238 D1 3.04474 0.00000 0.00002 -0.00002 0.00000 3.04474 D2 -1.16044 0.00000 0.00002 -0.00002 -0.00000 -1.16044 D3 0.96992 -0.00000 0.00002 -0.00003 -0.00001 0.96991 D4 1.74533 0.00387 -0.00000 0.00000 -0.00000 1.74533 D5 -1.41102 0.00213 -0.00003 0.00000 -0.00003 -1.41104 D6 3.12531 -0.00193 -0.00003 0.00001 -0.00003 3.12528 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000107 0.001800 YES RMS Displacement 0.000041 0.001200 YES Predicted change in Energy=-1.279875D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4361 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3646 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1041 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2427 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1814 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1152 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9514 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3771 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9068 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8819 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9416 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7252 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3275 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 174.4508 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -66.4883 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.5722 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 100.0 -DE/DX = 0.0039 ! ! D5 D(1,2,3,8) -80.8452 -DE/DX = 0.0021 ! ! D6 D(2,3,4,8) 179.0669 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413871 RMS(Int)= 0.00216685 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00216680 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216680 Iteration 1 RMS(Cart)= 0.00146685 RMS(Int)= 0.00076810 Iteration 2 RMS(Cart)= 0.00051994 RMS(Int)= 0.00085145 Iteration 3 RMS(Cart)= 0.00018430 RMS(Int)= 0.00091523 Iteration 4 RMS(Cart)= 0.00006533 RMS(Int)= 0.00094113 Iteration 5 RMS(Cart)= 0.00002316 RMS(Int)= 0.00095068 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095411 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095533 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095576 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033622 -0.067441 0.103351 2 8 0 0.165030 0.488922 1.420818 3 6 0 1.315844 0.154150 2.073360 4 8 0 2.260851 0.873537 2.166912 5 1 0 -0.961246 0.201093 -0.242223 6 1 0 0.786915 0.358699 -0.562361 7 1 0 0.128813 -1.158051 0.124441 8 1 0 1.271467 -0.850909 2.528203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436150 0.000000 3 C 2.360959 1.364645 0.000000 4 O 3.178721 2.257664 1.191347 0.000000 5 H 1.086874 2.029052 3.247964 4.078973 0.000000 6 H 1.091888 2.082474 2.696040 3.144276 1.784207 7 H 1.094959 2.096289 2.632337 3.583940 1.780434 8 H 2.833017 2.060497 1.104081 2.020674 3.710388 6 7 8 6 H 0.000000 7 H 1.790342 0.000000 8 H 3.354031 2.679191 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8978226 5.1449092 4.9373945 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0092794224 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005206 0.002272 -0.000158 Rot= 0.999999 -0.000285 0.000793 -0.000540 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123147716 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001207139 -0.002100388 0.001046475 2 8 0.001353271 0.003580220 -0.000337489 3 6 0.000899984 -0.002409782 -0.002822750 4 8 -0.001190511 0.001145875 0.002493592 5 1 0.000003011 -0.000008753 -0.000008225 6 1 -0.000015103 0.000014205 0.000005066 7 1 0.000010908 -0.000017245 -0.000020945 8 1 0.000145580 -0.000204132 -0.000355724 ------------------------------------------------------------------- Cartesian Forces: Max 0.003580220 RMS 0.001376155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003901222 RMS 0.001019911 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 102 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03299 0.09816 0.10307 0.15361 Eigenvalues --- 0.15965 0.16604 0.19202 0.23632 0.28163 Eigenvalues --- 0.33535 0.34758 0.34778 0.34865 0.36161 Eigenvalues --- 0.40172 0.920401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.79353893D-06 EMin= 2.05224980D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00422867 RMS(Int)= 0.00001462 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000673 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000673 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71393 -0.00001 0.00000 -0.00019 -0.00019 2.71374 R2 2.05389 -0.00000 0.00000 0.00000 0.00000 2.05390 R3 2.06337 -0.00001 0.00000 -0.00001 -0.00001 2.06336 R4 2.06917 0.00002 0.00000 0.00011 0.00011 2.06928 R5 2.57880 -0.00009 0.00000 -0.00031 -0.00031 2.57849 R6 2.25132 -0.00006 0.00000 -0.00004 -0.00004 2.25128 R7 2.08641 0.00003 0.00000 0.00016 0.00016 2.08657 A1 1.85430 0.00001 0.00000 0.00030 0.00030 1.85459 A2 1.92302 -0.00002 0.00000 -0.00039 -0.00039 1.92263 A3 1.93932 0.00003 0.00000 0.00027 0.00027 1.93959 A4 1.91901 -0.00001 0.00000 0.00012 0.00012 1.91913 A5 1.90900 -0.00001 0.00000 -0.00007 -0.00007 1.90893 A6 1.91824 -0.00001 0.00000 -0.00020 -0.00020 1.91803 A7 2.00511 0.00004 0.00000 -0.00090 -0.00090 2.00421 A8 2.16319 -0.00011 0.00000 -0.00023 -0.00025 2.16294 A9 1.96754 0.00005 0.00000 0.00010 0.00008 1.96762 A10 2.15223 0.00003 0.00000 0.00036 0.00034 2.15257 D1 3.04474 -0.00001 0.00000 -0.00756 -0.00756 3.03718 D2 -1.16044 -0.00003 0.00000 -0.00746 -0.00746 -1.16790 D3 0.96991 -0.00003 0.00000 -0.00780 -0.00780 0.96211 D4 1.76278 0.00390 0.00000 0.00000 0.00000 1.76278 D5 -1.40146 0.00252 0.00000 0.01105 0.01105 -1.39041 D6 3.11660 -0.00153 0.00000 0.01219 0.01219 3.12879 Item Value Threshold Converged? Maximum Force 0.000414 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.009534 0.001800 NO RMS Displacement 0.004228 0.001200 NO Predicted change in Energy=-4.896450D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034215 -0.067013 0.104264 2 8 0 0.165594 0.493374 1.419916 3 6 0 1.314020 0.155417 2.074670 4 8 0 2.262043 0.870964 2.166868 5 1 0 -0.961712 0.197702 -0.241214 6 1 0 0.785811 0.359446 -0.563151 7 1 0 0.132593 -1.157342 0.127989 8 1 0 1.268733 -0.852548 2.523158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436049 0.000000 3 C 2.360059 1.364478 0.000000 4 O 3.177634 2.257346 1.191325 0.000000 5 H 1.086876 2.029186 3.247163 4.079796 0.000000 6 H 1.091881 2.082105 2.697912 3.145459 1.784276 7 H 1.095016 2.096432 2.628435 3.578492 1.780438 8 H 2.827039 2.060477 1.104168 2.020916 3.704006 6 7 8 6 H 0.000000 7 H 1.790255 0.000000 8 H 3.350738 2.668435 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8838189 5.1477028 4.9409830 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0264850552 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000448 0.001682 0.000116 Rot= 0.999999 0.000704 0.000288 0.001188 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123152598 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001228875 -0.002146875 0.001035746 2 8 0.001133429 0.003751093 -0.000039119 3 6 0.001383376 -0.002954003 -0.004001344 4 8 -0.001299123 0.001345810 0.002999451 5 1 0.000000102 0.000000403 -0.000000931 6 1 -0.000000222 0.000000378 0.000000454 7 1 -0.000000090 0.000001418 0.000000741 8 1 0.000011403 0.000001776 0.000005001 ------------------------------------------------------------------- Cartesian Forces: Max 0.004001344 RMS 0.001603321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004261933 RMS 0.001106135 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 102 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.88D-06 DEPred=-4.90D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3352D-02 Trust test= 9.97D-01 RLast= 2.11D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03309 0.09817 0.10306 0.15361 Eigenvalues --- 0.15965 0.16604 0.19202 0.23627 0.28159 Eigenvalues --- 0.33537 0.34758 0.34778 0.34865 0.36159 Eigenvalues --- 0.40171 0.920531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05324417D-03 Quartic linear search produced a step of -0.00286. Iteration 1 RMS(Cart)= 0.00004584 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71374 0.00000 0.00000 -0.00000 -0.00000 2.71374 R2 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05390 R3 2.06336 -0.00000 0.00000 -0.00000 -0.00000 2.06336 R4 2.06928 -0.00000 -0.00000 -0.00000 -0.00000 2.06928 R5 2.57849 -0.00000 0.00000 -0.00001 -0.00001 2.57848 R6 2.25128 0.00001 0.00000 0.00000 0.00000 2.25128 R7 2.08657 -0.00000 -0.00000 -0.00000 -0.00000 2.08657 A1 1.85459 0.00000 -0.00000 0.00001 0.00001 1.85460 A2 1.92263 -0.00000 0.00000 -0.00001 -0.00001 1.92262 A3 1.93959 -0.00000 -0.00000 -0.00001 -0.00001 1.93958 A4 1.91913 -0.00000 -0.00000 -0.00000 -0.00000 1.91912 A5 1.90893 0.00000 0.00000 0.00001 0.00001 1.90893 A6 1.91803 0.00000 0.00000 0.00000 0.00000 1.91804 A7 2.00421 0.00001 0.00000 0.00004 0.00004 2.00426 A8 2.16294 0.00000 0.00000 0.00003 0.00003 2.16297 A9 1.96762 0.00002 -0.00000 0.00007 0.00007 1.96768 A10 2.15257 -0.00004 -0.00000 -0.00010 -0.00010 2.15247 D1 3.03718 0.00000 0.00002 -0.00003 -0.00001 3.03717 D2 -1.16790 0.00000 0.00002 -0.00004 -0.00002 -1.16791 D3 0.96211 -0.00000 0.00002 -0.00004 -0.00002 0.96209 D4 1.76278 0.00426 -0.00000 0.00000 -0.00000 1.76278 D5 -1.39041 0.00234 -0.00003 0.00000 -0.00003 -1.39043 D6 3.12879 -0.00212 -0.00003 0.00000 -0.00003 3.12876 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000128 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-1.449191D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3645 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1042 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2604 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1585 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1302 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9579 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3735 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8953 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.833 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9273 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7362 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.333 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 174.0178 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -66.9155 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 55.1247 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 101.0 -DE/DX = 0.0043 ! ! D5 D(1,2,3,8) -79.6644 -DE/DX = 0.0023 ! ! D6 D(2,3,4,8) 179.2666 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413951 RMS(Int)= 0.00216685 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00216680 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216680 Iteration 1 RMS(Cart)= 0.00146713 RMS(Int)= 0.00076810 Iteration 2 RMS(Cart)= 0.00052004 RMS(Int)= 0.00085146 Iteration 3 RMS(Cart)= 0.00018434 RMS(Int)= 0.00091523 Iteration 4 RMS(Cart)= 0.00006534 RMS(Int)= 0.00094114 Iteration 5 RMS(Cart)= 0.00002316 RMS(Int)= 0.00095069 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095412 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095534 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095577 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033527 -0.067687 0.104184 2 8 0 0.167994 0.495727 1.418232 3 6 0 1.315940 0.155820 2.072807 4 8 0 2.259932 0.875071 2.176861 5 1 0 -0.961880 0.199317 -0.241031 6 1 0 0.785837 0.354606 -0.565071 7 1 0 0.128433 -1.158258 0.130686 8 1 0 1.271514 -0.854596 2.515831 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436049 0.000000 3 C 2.360088 1.364473 0.000000 4 O 3.184598 2.257349 1.191331 0.000000 5 H 1.086876 2.029194 3.247185 4.084473 0.000000 6 H 1.091881 2.082098 2.697949 3.156269 1.784274 7 H 1.095014 2.096427 2.628461 3.586718 1.780440 8 H 2.822743 2.060547 1.104167 2.020796 3.701225 6 7 8 6 H 0.000000 7 H 1.790256 0.000000 8 H 3.345147 2.662285 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.1001472 5.1294887 4.9341507 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0028936315 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005226 0.002258 -0.000181 Rot= 1.000000 -0.000280 0.000800 -0.000524 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123268150 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001334224 -0.002275810 0.001148205 2 8 0.001479174 0.003875052 -0.000348110 3 6 0.001032031 -0.002633637 -0.003191716 4 8 -0.001320675 0.001242855 0.002770348 5 1 0.000003061 -0.000008618 -0.000008461 6 1 -0.000016001 0.000013636 0.000004828 7 1 0.000010956 -0.000015881 -0.000019305 8 1 0.000145678 -0.000197597 -0.000355790 ------------------------------------------------------------------- Cartesian Forces: Max 0.003875052 RMS 0.001513042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004285509 RMS 0.001118926 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 103 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03309 0.09817 0.10306 0.15359 Eigenvalues --- 0.15965 0.16604 0.19202 0.23628 0.28159 Eigenvalues --- 0.33537 0.34758 0.34778 0.34865 0.36159 Eigenvalues --- 0.40171 0.920531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.63321690D-06 EMin= 2.05325203D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00415795 RMS(Int)= 0.00001419 Iteration 2 RMS(Cart)= 0.00001444 RMS(Int)= 0.00000660 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000660 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71374 -0.00001 0.00000 -0.00019 -0.00019 2.71355 R2 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R3 2.06336 -0.00001 0.00000 -0.00002 -0.00002 2.06334 R4 2.06928 0.00002 0.00000 0.00010 0.00010 2.06938 R5 2.57848 -0.00010 0.00000 -0.00035 -0.00035 2.57813 R6 2.25129 -0.00005 0.00000 -0.00003 -0.00003 2.25126 R7 2.08657 0.00003 0.00000 0.00016 0.00016 2.08673 A1 1.85460 0.00001 0.00000 0.00031 0.00031 1.85491 A2 1.92262 -0.00002 0.00000 -0.00039 -0.00039 1.92223 A3 1.93958 0.00003 0.00000 0.00024 0.00024 1.93983 A4 1.91912 -0.00001 0.00000 0.00011 0.00011 1.91923 A5 1.90893 -0.00001 0.00000 -0.00006 -0.00006 1.90887 A6 1.91804 -0.00000 0.00000 -0.00020 -0.00020 1.91784 A7 2.00426 0.00005 0.00000 -0.00082 -0.00082 2.00344 A8 2.16294 -0.00011 0.00000 -0.00022 -0.00024 2.16270 A9 1.96773 0.00005 0.00000 0.00007 0.00005 1.96778 A10 2.15234 0.00003 0.00000 0.00035 0.00033 2.15267 D1 3.03717 -0.00001 0.00000 -0.00747 -0.00747 3.02970 D2 -1.16791 -0.00003 0.00000 -0.00737 -0.00737 -1.17528 D3 0.96209 -0.00003 0.00000 -0.00772 -0.00772 0.95437 D4 1.78024 0.00429 0.00000 0.00000 0.00000 1.78024 D5 -1.38085 0.00273 0.00000 0.01094 0.01094 -1.36991 D6 3.12008 -0.00172 0.00000 0.01207 0.01207 3.13215 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.009420 0.001800 NO RMS Displacement 0.004157 0.001200 NO Predicted change in Energy=-4.816073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.034111 -0.067273 0.105065 2 8 0 0.168616 0.500074 1.417305 3 6 0 1.314132 0.157056 2.074129 4 8 0 2.261094 0.872550 2.176883 5 1 0 -0.962344 0.195992 -0.240003 6 1 0 0.784734 0.355310 -0.565886 7 1 0 0.132144 -1.157555 0.134161 8 1 0 1.268810 -0.856155 2.510846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435949 0.000000 3 C 2.359235 1.364290 0.000000 4 O 3.183575 2.257025 1.191313 0.000000 5 H 1.086878 2.029336 3.246393 4.085293 0.000000 6 H 1.091873 2.081732 2.699861 3.157524 1.784339 7 H 1.095066 2.096550 2.624647 3.581405 1.780447 8 H 2.816842 2.060490 1.104252 2.021035 3.694893 6 7 8 6 H 0.000000 7 H 1.790168 0.000000 8 H 3.341895 2.651695 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.0878385 5.1321485 4.9375744 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0198627803 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.19D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000503 0.001650 0.000098 Rot= 0.999999 0.000689 0.000293 0.001167 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123272952 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355535 -0.002319928 0.001140585 2 8 0.001251125 0.004042889 -0.000057733 3 6 0.001522891 -0.003162101 -0.004360024 4 8 -0.001430739 0.001434881 0.003271477 5 1 0.000000101 0.000000454 -0.000000969 6 1 -0.000000231 0.000000438 0.000000440 7 1 -0.000000104 0.000001476 0.000000645 8 1 0.000012493 0.000001890 0.000005578 ------------------------------------------------------------------- Cartesian Forces: Max 0.004360024 RMS 0.001738901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004640247 RMS 0.001204324 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 103 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.80D-06 DEPred=-4.82D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2679D-02 Trust test= 9.97D-01 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03320 0.09818 0.10305 0.15359 Eigenvalues --- 0.15966 0.16605 0.19203 0.23621 0.28153 Eigenvalues --- 0.33539 0.34758 0.34778 0.34865 0.36156 Eigenvalues --- 0.40170 0.920661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05414849D-03 Quartic linear search produced a step of -0.00298. Iteration 1 RMS(Cart)= 0.00005077 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71355 0.00000 0.00000 -0.00000 -0.00000 2.71355 R2 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05390 R3 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R4 2.06938 -0.00000 -0.00000 -0.00000 -0.00000 2.06937 R5 2.57813 -0.00000 0.00000 -0.00001 -0.00001 2.57812 R6 2.25126 0.00001 0.00000 0.00000 0.00000 2.25126 R7 2.08673 -0.00000 -0.00000 -0.00000 -0.00000 2.08673 A1 1.85491 0.00000 -0.00000 0.00001 0.00001 1.85492 A2 1.92223 -0.00000 0.00000 -0.00001 -0.00001 1.92222 A3 1.93983 -0.00000 -0.00000 -0.00000 -0.00001 1.93982 A4 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91923 A5 1.90887 0.00000 0.00000 0.00001 0.00001 1.90888 A6 1.91784 0.00000 0.00000 0.00000 0.00000 1.91784 A7 2.00344 0.00001 0.00000 0.00004 0.00005 2.00349 A8 2.16270 0.00000 0.00000 0.00003 0.00003 2.16273 A9 1.96778 0.00002 -0.00000 0.00008 0.00008 1.96786 A10 2.15267 -0.00004 -0.00000 -0.00011 -0.00011 2.15256 D1 3.02970 0.00000 0.00002 -0.00005 -0.00002 3.02968 D2 -1.17528 0.00000 0.00002 -0.00005 -0.00003 -1.17531 D3 0.95437 -0.00000 0.00002 -0.00006 -0.00003 0.95433 D4 1.78024 0.00464 -0.00000 0.00000 -0.00000 1.78024 D5 -1.36991 0.00255 -0.00003 0.00000 -0.00003 -1.36994 D6 3.13215 -0.00231 -0.00004 0.00000 -0.00003 3.13212 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000147 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-1.624272D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3643 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2786 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1358 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1438 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9641 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3704 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8841 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7887 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9137 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7455 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3389 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.589 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -67.3386 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 54.6812 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 102.0 -DE/DX = 0.0046 ! ! D5 D(1,2,3,8) -78.49 -DE/DX = 0.0025 ! ! D6 D(2,3,4,8) 179.4591 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414022 RMS(Int)= 0.00216686 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00216681 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216681 Iteration 1 RMS(Cart)= 0.00146739 RMS(Int)= 0.00076812 Iteration 2 RMS(Cart)= 0.00052014 RMS(Int)= 0.00085147 Iteration 3 RMS(Cart)= 0.00018438 RMS(Int)= 0.00091525 Iteration 4 RMS(Cart)= 0.00006536 RMS(Int)= 0.00094116 Iteration 5 RMS(Cart)= 0.00002317 RMS(Int)= 0.00095071 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095414 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095536 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095579 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033421 -0.067944 0.104987 2 8 0 0.171039 0.502415 1.415598 3 6 0 1.316064 0.157466 2.072258 4 8 0 2.258934 0.876560 2.186896 5 1 0 -0.962525 0.197601 -0.239804 6 1 0 0.784731 0.350477 -0.567802 7 1 0 0.128001 -1.158451 0.136859 8 1 0 1.271631 -0.858122 2.503507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435949 0.000000 3 C 2.359266 1.364285 0.000000 4 O 3.190508 2.257031 1.191319 0.000000 5 H 1.086878 2.029344 3.246415 4.089946 0.000000 6 H 1.091873 2.081725 2.699905 3.168343 1.784336 7 H 1.095065 2.096546 2.624672 3.589540 1.780449 8 H 2.812551 2.060560 1.104251 2.020924 3.692121 6 7 8 6 H 0.000000 7 H 1.790169 0.000000 8 H 3.336274 2.645583 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.3072417 5.1141517 4.9306874 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9964711567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005243 0.002243 -0.000204 Rot= 1.000000 -0.000275 0.000807 -0.000508 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123398632 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001460093 -0.002441611 0.001248514 2 8 0.001603550 0.004151362 -0.000361065 3 6 0.001163187 -0.002839445 -0.003548192 4 8 -0.001449653 0.001330606 0.003038155 5 1 0.000003114 -0.000008465 -0.000008671 6 1 -0.000016886 0.000013082 0.000004548 7 1 0.000010978 -0.000014474 -0.000017727 8 1 0.000145803 -0.000191055 -0.000355563 ------------------------------------------------------------------- Cartesian Forces: Max 0.004151362 RMS 0.001644190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004656222 RMS 0.001214557 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 104 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03320 0.09818 0.10305 0.15358 Eigenvalues --- 0.15966 0.16605 0.19203 0.23622 0.28153 Eigenvalues --- 0.33539 0.34758 0.34778 0.34865 0.36156 Eigenvalues --- 0.40171 0.920661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.46740221D-06 EMin= 2.05415532D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00408396 RMS(Int)= 0.00001374 Iteration 2 RMS(Cart)= 0.00001399 RMS(Int)= 0.00000646 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000646 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71355 -0.00001 0.00000 -0.00019 -0.00019 2.71336 R2 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.06334 -0.00001 0.00000 -0.00002 -0.00002 2.06332 R4 2.06937 0.00002 0.00000 0.00009 0.00009 2.06946 R5 2.57813 -0.00011 0.00000 -0.00038 -0.00038 2.57775 R6 2.25127 -0.00005 0.00000 -0.00002 -0.00002 2.25124 R7 2.08673 0.00003 0.00000 0.00016 0.00016 2.08689 A1 1.85492 0.00002 0.00000 0.00032 0.00032 1.85524 A2 1.92222 -0.00002 0.00000 -0.00038 -0.00038 1.92184 A3 1.93982 0.00003 0.00000 0.00022 0.00022 1.94004 A4 1.91923 -0.00001 0.00000 0.00011 0.00011 1.91934 A5 1.90888 -0.00001 0.00000 -0.00005 -0.00005 1.90883 A6 1.91784 -0.00000 0.00000 -0.00019 -0.00019 1.91765 A7 2.00349 0.00005 0.00000 -0.00073 -0.00073 2.00276 A8 2.16271 -0.00011 0.00000 -0.00022 -0.00023 2.16248 A9 1.96789 0.00005 0.00000 0.00004 0.00002 1.96792 A10 2.15246 0.00004 0.00000 0.00034 0.00032 2.15278 D1 3.02968 -0.00001 0.00000 -0.00739 -0.00739 3.02229 D2 -1.17531 -0.00003 0.00000 -0.00728 -0.00728 -1.18259 D3 0.95433 -0.00003 0.00000 -0.00764 -0.00764 0.94670 D4 1.79769 0.00466 0.00000 0.00000 0.00000 1.79769 D5 -1.36035 0.00293 0.00000 0.01082 0.01082 -1.34953 D6 3.12344 -0.00191 0.00000 0.01194 0.01194 3.13538 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.009286 0.001800 NO RMS Displacement 0.004083 0.001200 NO Predicted change in Energy=-4.732955D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033998 -0.067546 0.105834 2 8 0 0.171720 0.506656 1.414647 3 6 0 1.314272 0.158670 2.073593 4 8 0 2.260065 0.874092 2.186982 5 1 0 -0.962986 0.194346 -0.238758 6 1 0 0.783628 0.351138 -0.568646 7 1 0 0.131640 -1.157755 0.140255 8 1 0 1.268961 -0.859601 2.498593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435850 0.000000 3 C 2.358463 1.364085 0.000000 4 O 3.189551 2.256700 1.191306 0.000000 5 H 1.086880 2.029494 3.245635 4.090762 0.000000 6 H 1.091864 2.081361 2.701861 3.169673 1.784397 7 H 1.095113 2.096650 2.620951 3.584367 1.780459 8 H 2.806738 2.060469 1.104334 2.021159 3.685849 6 7 8 6 H 0.000000 7 H 1.790080 0.000000 8 H 3.333075 2.635176 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.2967021 5.1166742 4.9339385 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0131675886 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000559 0.001617 0.000080 Rot= 0.999999 0.000674 0.000297 0.001146 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123403351 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001480818 -0.002483287 0.001243930 2 8 0.001367414 0.004316207 -0.000078610 3 6 0.001661265 -0.003352155 -0.004705659 4 8 -0.001561108 0.001514724 0.003534223 5 1 0.000000097 0.000000497 -0.000001002 6 1 -0.000000239 0.000000498 0.000000430 7 1 -0.000000119 0.000001525 0.000000548 8 1 0.000013507 0.000001990 0.000006139 ------------------------------------------------------------------- Cartesian Forces: Max 0.004705659 RMS 0.001868320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005004794 RMS 0.001298942 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 104 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.72D-06 DEPred=-4.73D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4853D-01 6.1988D-02 Trust test= 9.97D-01 RLast= 2.07D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03332 0.09818 0.10304 0.15358 Eigenvalues --- 0.15966 0.16605 0.19204 0.23614 0.28145 Eigenvalues --- 0.33541 0.34757 0.34778 0.34865 0.36153 Eigenvalues --- 0.40170 0.920781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05495025D-03 Quartic linear search produced a step of -0.00308. Iteration 1 RMS(Cart)= 0.00005583 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 0.00000 0.00000 -0.00000 -0.00000 2.71336 R2 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R3 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R4 2.06946 -0.00000 -0.00000 -0.00000 -0.00000 2.06946 R5 2.57775 0.00000 0.00000 -0.00001 -0.00001 2.57774 R6 2.25124 0.00001 0.00000 0.00000 0.00000 2.25125 R7 2.08689 -0.00000 -0.00000 -0.00000 -0.00000 2.08688 A1 1.85524 0.00000 -0.00000 0.00001 0.00001 1.85525 A2 1.92184 -0.00000 0.00000 -0.00001 -0.00001 1.92183 A3 1.94004 -0.00000 -0.00000 -0.00000 -0.00000 1.94004 A4 1.91934 -0.00000 -0.00000 -0.00000 -0.00001 1.91933 A5 1.90883 0.00000 0.00000 0.00001 0.00001 1.90883 A6 1.91765 0.00000 0.00000 0.00000 0.00000 1.91766 A7 2.00276 0.00001 0.00000 0.00005 0.00005 2.00280 A8 2.16248 0.00000 0.00000 0.00003 0.00003 2.16251 A9 1.96792 0.00002 -0.00000 0.00008 0.00008 1.96800 A10 2.15278 -0.00003 -0.00000 -0.00011 -0.00011 2.15266 D1 3.02229 0.00000 0.00002 -0.00006 -0.00004 3.02225 D2 -1.18259 0.00000 0.00002 -0.00006 -0.00004 -1.18263 D3 0.94670 -0.00000 0.00002 -0.00007 -0.00005 0.94665 D4 1.79769 0.00500 -0.00000 0.00000 -0.00000 1.79769 D5 -1.34953 0.00275 -0.00003 0.00000 -0.00003 -1.34956 D6 3.13538 -0.00249 -0.00004 0.00000 -0.00003 3.13535 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000165 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.801276D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3641 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.2972 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.1134 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1561 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9699 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3678 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8734 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7494 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9008 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7534 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.345 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 173.1644 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -67.7574 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 54.2417 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 103.0 -DE/DX = 0.005 ! ! D5 D(1,2,3,8) -77.3224 -DE/DX = 0.0027 ! ! D6 D(2,3,4,8) 179.6441 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414082 RMS(Int)= 0.00216687 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00216682 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216682 Iteration 1 RMS(Cart)= 0.00146762 RMS(Int)= 0.00076814 Iteration 2 RMS(Cart)= 0.00052023 RMS(Int)= 0.00085150 Iteration 3 RMS(Cart)= 0.00018441 RMS(Int)= 0.00091528 Iteration 4 RMS(Cart)= 0.00006537 RMS(Int)= 0.00094119 Iteration 5 RMS(Cart)= 0.00002317 RMS(Int)= 0.00095074 Iteration 6 RMS(Cart)= 0.00000821 RMS(Int)= 0.00095417 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095539 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095583 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095598 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033306 -0.068214 0.105758 2 8 0 0.174167 0.508983 1.412919 3 6 0 1.316216 0.159087 2.071713 4 8 0 2.257855 0.878004 2.197012 5 1 0 -0.963180 0.195949 -0.238544 6 1 0 0.783595 0.346312 -0.570556 7 1 0 0.127515 -1.158631 0.142954 8 1 0 1.271823 -0.861489 2.491243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435850 0.000000 3 C 2.358496 1.364080 0.000000 4 O 3.196449 2.256709 1.191312 0.000000 5 H 1.086881 2.029501 3.245657 4.095387 0.000000 6 H 1.091864 2.081355 2.701912 3.180499 1.784394 7 H 1.095111 2.096646 2.620974 3.592407 1.780461 8 H 2.802454 2.060540 1.104333 2.021056 3.683089 6 7 8 6 H 0.000000 7 H 1.790081 0.000000 8 H 3.327426 2.629105 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5191737 5.0989118 4.9269905 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9899867298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005259 0.002228 -0.000228 Rot= 1.000000 -0.000270 0.000813 -0.000493 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123538781 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001584403 -0.002597688 0.001347144 2 8 0.001726017 0.004409159 -0.000376261 3 6 0.001293297 -0.003027365 -0.003891465 4 8 -0.001577251 0.001409216 0.003296477 5 1 0.000003164 -0.000008303 -0.000008858 6 1 -0.000017754 0.000012534 0.000004232 7 1 0.000010970 -0.000013033 -0.000016210 8 1 0.000145959 -0.000184521 -0.000355059 ------------------------------------------------------------------- Cartesian Forces: Max 0.004409159 RMS 0.001769399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005012866 RMS 0.001306641 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 105 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03332 0.09819 0.10304 0.15356 Eigenvalues --- 0.15966 0.16605 0.19204 0.23614 0.28145 Eigenvalues --- 0.33541 0.34757 0.34778 0.34865 0.36153 Eigenvalues --- 0.40171 0.920781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.29730947D-06 EMin= 2.05495607D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400661 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001355 RMS(Int)= 0.00000632 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000632 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 -0.00000 0.00000 -0.00018 -0.00018 2.71318 R2 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R3 2.06332 -0.00001 0.00000 -0.00002 -0.00002 2.06330 R4 2.06946 0.00001 0.00000 0.00008 0.00008 2.06954 R5 2.57774 -0.00011 0.00000 -0.00041 -0.00041 2.57733 R6 2.25125 -0.00005 0.00000 -0.00002 -0.00002 2.25124 R7 2.08689 0.00003 0.00000 0.00016 0.00016 2.08704 A1 1.85525 0.00002 0.00000 0.00032 0.00032 1.85557 A2 1.92183 -0.00002 0.00000 -0.00038 -0.00038 1.92145 A3 1.94004 0.00003 0.00000 0.00020 0.00020 1.94023 A4 1.91933 -0.00001 0.00000 0.00010 0.00010 1.91943 A5 1.90883 -0.00001 0.00000 -0.00004 -0.00004 1.90879 A6 1.91766 -0.00000 0.00000 -0.00018 -0.00018 1.91747 A7 2.00280 0.00006 0.00000 -0.00065 -0.00065 2.00216 A8 2.16249 -0.00011 0.00000 -0.00021 -0.00023 2.16226 A9 1.96803 0.00004 0.00000 0.00002 -0.00000 1.96803 A10 2.15258 0.00004 0.00000 0.00033 0.00031 2.15289 D1 3.02225 -0.00001 0.00000 -0.00730 -0.00730 3.01495 D2 -1.18263 -0.00003 0.00000 -0.00719 -0.00719 -1.18982 D3 0.94665 -0.00003 0.00000 -0.00755 -0.00755 0.93910 D4 1.81514 0.00501 0.00000 0.00000 0.00000 1.81514 D5 -1.33998 0.00312 0.00000 0.01070 0.01070 -1.32928 D6 3.12666 -0.00209 0.00000 0.01181 0.01181 3.13847 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.009137 0.001800 NO RMS Displacement 0.004005 0.001200 NO Predicted change in Energy=-4.647709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033873 -0.067832 0.106570 2 8 0 0.174906 0.513115 1.411942 3 6 0 1.314442 0.160258 2.073061 4 8 0 2.258953 0.875592 2.197162 5 1 0 -0.963639 0.192766 -0.237482 6 1 0 0.782492 0.346931 -0.571429 7 1 0 0.131078 -1.157942 0.146268 8 1 0 1.269191 -0.862888 2.486408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435753 0.000000 3 C 2.357746 1.363865 0.000000 4 O 3.195560 2.256372 1.191304 0.000000 5 H 1.086883 2.029657 3.244891 4.096199 0.000000 6 H 1.091852 2.080995 2.703913 3.181905 1.784450 7 H 1.095156 2.096732 2.617352 3.587378 1.780473 8 H 2.796740 2.060418 1.104415 2.021288 3.676889 6 7 8 6 H 0.000000 7 H 1.789993 0.000000 8 H 3.324291 2.618895 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5104665 5.1012951 4.9300622 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0063775638 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000615 0.001583 0.000061 Rot= 0.999999 0.000659 0.000302 0.001124 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123543415 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001604386 -0.002636913 0.001345540 2 8 0.001481954 0.004571097 -0.000101649 3 6 0.001798320 -0.003524393 -0.005037613 4 8 -0.001690036 0.001585464 0.003787193 5 1 0.000000093 0.000000541 -0.000001022 6 1 -0.000000252 0.000000562 0.000000417 7 1 -0.000000132 0.000001563 0.000000449 8 1 0.000014439 0.000002080 0.000006686 ------------------------------------------------------------------- Cartesian Forces: Max 0.005037613 RMS 0.001991494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005355124 RMS 0.001389873 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 105 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.63D-06 DEPred=-4.65D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1276D-02 Trust test= 9.97D-01 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03345 0.09820 0.10303 0.15356 Eigenvalues --- 0.15967 0.16605 0.19205 0.23605 0.28135 Eigenvalues --- 0.33543 0.34757 0.34778 0.34865 0.36149 Eigenvalues --- 0.40171 0.920911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05558790D-03 Quartic linear search produced a step of -0.00315. Iteration 1 RMS(Cart)= 0.00006159 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71318 0.00000 0.00000 -0.00000 -0.00000 2.71318 R2 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R3 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R4 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 R5 2.57733 0.00000 0.00000 -0.00001 -0.00001 2.57732 R6 2.25124 0.00001 0.00000 0.00000 0.00000 2.25124 R7 2.08704 -0.00000 -0.00000 -0.00000 -0.00001 2.08704 A1 1.85557 0.00000 -0.00000 0.00001 0.00001 1.85558 A2 1.92145 -0.00000 0.00000 -0.00001 -0.00001 1.92144 A3 1.94023 -0.00000 -0.00000 -0.00000 -0.00000 1.94023 A4 1.91943 -0.00000 -0.00000 -0.00001 -0.00001 1.91943 A5 1.90879 0.00000 0.00000 0.00001 0.00001 1.90880 A6 1.91747 0.00000 0.00000 0.00000 0.00000 1.91748 A7 2.00216 0.00001 0.00000 0.00005 0.00005 2.00221 A8 2.16226 0.00000 0.00000 0.00003 0.00003 2.16229 A9 1.96803 0.00002 0.00000 0.00009 0.00009 1.96812 A10 2.15289 -0.00003 -0.00000 -0.00012 -0.00012 2.15277 D1 3.01495 0.00000 0.00002 -0.00007 -0.00005 3.01490 D2 -1.18982 0.00000 0.00002 -0.00008 -0.00006 -1.18988 D3 0.93910 -0.00000 0.00002 -0.00009 -0.00006 0.93903 D4 1.81514 0.00536 -0.00000 0.00000 -0.00000 1.81514 D5 -1.32928 0.00294 -0.00003 0.00000 -0.00003 -1.32931 D6 3.13847 -0.00267 -0.00004 0.00000 -0.00004 3.13844 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000185 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-1.976220D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4358 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0919 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3639 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1044 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.3163 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0912 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1671 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9755 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3657 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8631 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7152 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8885 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7599 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3515 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 172.7441 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -68.1719 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 53.8063 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 104.0 -DE/DX = 0.0054 ! ! D5 D(1,2,3,8) -76.1619 -DE/DX = 0.0029 ! ! D6 D(2,3,4,8) 179.8212 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414134 RMS(Int)= 0.00216689 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00216684 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216684 Iteration 1 RMS(Cart)= 0.00146783 RMS(Int)= 0.00076816 Iteration 2 RMS(Cart)= 0.00052032 RMS(Int)= 0.00085153 Iteration 3 RMS(Cart)= 0.00018445 RMS(Int)= 0.00091532 Iteration 4 RMS(Cart)= 0.00006539 RMS(Int)= 0.00094123 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095078 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095421 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095543 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095587 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033181 -0.068496 0.106496 2 8 0 0.177376 0.515431 1.410192 3 6 0 1.316398 0.160682 2.071173 4 8 0 2.256692 0.879405 2.207207 5 1 0 -0.963845 0.194362 -0.237250 6 1 0 0.782428 0.342112 -0.573336 7 1 0 0.126973 -1.158799 0.148968 8 1 0 1.272093 -0.864697 2.479050 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435753 0.000000 3 C 2.357780 1.363860 0.000000 4 O 3.202422 2.256383 1.191310 0.000000 5 H 1.086883 2.029664 3.244913 4.100794 0.000000 6 H 1.091852 2.080988 2.703972 3.192735 1.784447 7 H 1.095154 2.096728 2.617371 3.595319 1.780476 8 H 2.792464 2.060489 1.104413 2.021194 3.674141 6 7 8 6 H 0.000000 7 H 1.789994 0.000000 8 H 3.318617 2.612867 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.7359960 5.0837863 4.9230450 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9834191497 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005275 0.002213 -0.000252 Rot= 1.000000 -0.000265 0.000820 -0.000477 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123688210 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001706836 -0.002743975 0.001443849 2 8 0.001846226 0.004648518 -0.000393607 3 6 0.001422198 -0.003197621 -0.004220889 4 8 -0.001703276 0.001478808 0.003544832 5 1 0.000003207 -0.000008141 -0.000009027 6 1 -0.000018597 0.000011981 0.000003889 7 1 0.000010927 -0.000011565 -0.000014750 8 1 0.000146150 -0.000178005 -0.000354298 ------------------------------------------------------------------- Cartesian Forces: Max 0.004648518 RMS 0.001888523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005355020 RMS 0.001395046 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 106 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03345 0.09820 0.10303 0.15355 Eigenvalues --- 0.15967 0.16605 0.19205 0.23605 0.28135 Eigenvalues --- 0.33543 0.34757 0.34778 0.34865 0.36149 Eigenvalues --- 0.40171 0.920911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.12416729D-06 EMin= 2.05559272D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00392633 RMS(Int)= 0.00001284 Iteration 2 RMS(Cart)= 0.00001311 RMS(Int)= 0.00000617 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000617 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71318 -0.00000 0.00000 -0.00018 -0.00018 2.71300 R2 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05392 R3 2.06330 -0.00001 0.00000 -0.00002 -0.00002 2.06328 R4 2.06954 0.00001 0.00000 0.00008 0.00008 2.06962 R5 2.57732 -0.00012 0.00000 -0.00044 -0.00044 2.57689 R6 2.25125 -0.00005 0.00000 -0.00001 -0.00001 2.25124 R7 2.08704 0.00003 0.00000 0.00015 0.00015 2.08719 A1 1.85558 0.00002 0.00000 0.00033 0.00033 1.85591 A2 1.92144 -0.00001 0.00000 -0.00037 -0.00037 1.92107 A3 1.94023 0.00002 0.00000 0.00017 0.00017 1.94040 A4 1.91943 -0.00001 0.00000 0.00010 0.00010 1.91953 A5 1.90880 -0.00001 0.00000 -0.00003 -0.00003 1.90877 A6 1.91748 -0.00000 0.00000 -0.00018 -0.00018 1.91730 A7 2.00221 0.00006 0.00000 -0.00056 -0.00056 2.00165 A8 2.16228 -0.00011 0.00000 -0.00021 -0.00022 2.16206 A9 1.96814 0.00004 0.00000 -0.00000 -0.00002 1.96812 A10 2.15271 0.00005 0.00000 0.00032 0.00030 2.15301 D1 3.01490 -0.00001 0.00000 -0.00721 -0.00721 3.00769 D2 -1.18988 -0.00003 0.00000 -0.00710 -0.00710 -1.19699 D3 0.93904 -0.00003 0.00000 -0.00747 -0.00747 0.93157 D4 1.83260 0.00536 0.00000 0.00000 0.00000 1.83260 D5 -1.31972 0.00331 0.00000 0.01058 0.01058 -1.30915 D6 3.12975 -0.00226 0.00000 0.01167 0.01167 3.14143 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.008973 0.001800 NO RMS Displacement 0.003925 0.001200 NO Predicted change in Energy=-4.560957D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033738 -0.068129 0.107271 2 8 0 0.178174 0.519452 1.409191 3 6 0 1.314643 0.161821 2.072534 4 8 0 2.257757 0.877049 2.207419 5 1 0 -0.964303 0.191255 -0.236175 6 1 0 0.781325 0.342689 -0.574238 7 1 0 0.130458 -1.158119 0.152196 8 1 0 1.269506 -0.866018 2.474301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435657 0.000000 3 C 2.357086 1.363630 0.000000 4 O 3.201601 2.256038 1.191306 0.000000 5 H 1.086885 2.029826 3.244164 4.101601 0.000000 6 H 1.091840 2.080632 2.706021 3.194216 1.784499 7 H 1.095194 2.096797 2.613854 3.590439 1.780489 8 H 2.786859 2.060338 1.104494 2.021422 3.668025 6 7 8 6 H 0.000000 7 H 1.789905 0.000000 8 H 3.315553 2.602869 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.7291720 5.0860300 4.9259318 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9994755899 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000670 0.001547 0.000041 Rot= 0.999999 0.000644 0.000306 0.001102 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123692757 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001725940 -0.002780769 0.001445172 2 8 0.001594428 0.004807654 -0.000126752 3 6 0.001933885 -0.003679084 -0.005355302 4 8 -0.001817336 0.001647251 0.004029948 5 1 0.000000085 0.000000577 -0.000001034 6 1 -0.000000266 0.000000621 0.000000403 7 1 -0.000000146 0.000001589 0.000000354 8 1 0.000015290 0.000002160 0.000007212 ------------------------------------------------------------------- Cartesian Forces: Max 0.005355302 RMS 0.002108353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005690861 RMS 0.001477019 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 106 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.55D-06 DEPred=-4.56D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0548D-02 Trust test= 9.97D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03359 0.09821 0.10302 0.15354 Eigenvalues --- 0.15967 0.16605 0.19205 0.23595 0.28123 Eigenvalues --- 0.33546 0.34757 0.34778 0.34865 0.36145 Eigenvalues --- 0.40171 0.921041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05604578D-03 Quartic linear search produced a step of -0.00319. Iteration 1 RMS(Cart)= 0.00006768 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71300 0.00000 0.00000 -0.00000 -0.00000 2.71300 R2 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R3 2.06328 -0.00000 0.00000 -0.00000 -0.00000 2.06328 R4 2.06962 -0.00000 -0.00000 -0.00000 -0.00000 2.06961 R5 2.57689 0.00000 0.00000 -0.00001 -0.00001 2.57688 R6 2.25124 0.00001 0.00000 0.00000 0.00000 2.25124 R7 2.08719 -0.00000 -0.00000 -0.00001 -0.00001 2.08719 A1 1.85591 0.00000 -0.00000 0.00001 0.00001 1.85592 A2 1.92107 -0.00000 0.00000 -0.00001 -0.00001 1.92106 A3 1.94040 -0.00000 -0.00000 -0.00000 -0.00000 1.94040 A4 1.91953 -0.00000 -0.00000 -0.00001 -0.00001 1.91952 A5 1.90877 0.00000 0.00000 0.00001 0.00001 1.90877 A6 1.91730 0.00000 0.00000 0.00000 0.00000 1.91730 A7 2.00165 0.00002 0.00000 0.00005 0.00005 2.00170 A8 2.16206 0.00001 0.00000 0.00003 0.00003 2.16208 A9 1.96812 0.00002 0.00000 0.00010 0.00010 1.96822 A10 2.15301 -0.00002 -0.00000 -0.00013 -0.00013 2.15288 D1 3.00769 0.00000 0.00002 -0.00009 -0.00007 3.00762 D2 -1.19699 0.00000 0.00002 -0.00010 -0.00008 -1.19706 D3 0.93157 -0.00000 0.00002 -0.00010 -0.00008 0.93149 D4 1.83260 0.00569 -0.00000 0.00000 -0.00000 1.83260 D5 -1.30915 0.00312 -0.00003 -0.00000 -0.00003 -1.30918 D6 3.14143 -0.00283 -0.00004 -0.00000 -0.00004 3.14139 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.147345D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.3356 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0694 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1769 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9807 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3642 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8531 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6861 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8766 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7651 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3582 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 172.328 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -68.5824 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 53.375 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 105.0 -DE/DX = 0.0057 ! ! D5 D(1,2,3,8) -75.0087 -DE/DX = 0.0031 ! ! D6 D(2,3,4,8) 179.9904 -DE/DX = -0.0028 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414176 RMS(Int)= 0.00216692 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00216687 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216687 Iteration 1 RMS(Cart)= 0.00146801 RMS(Int)= 0.00076820 Iteration 2 RMS(Cart)= 0.00052040 RMS(Int)= 0.00085157 Iteration 3 RMS(Cart)= 0.00018448 RMS(Int)= 0.00091536 Iteration 4 RMS(Cart)= 0.00006540 RMS(Int)= 0.00094127 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095083 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095426 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095548 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095592 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033044 -0.068789 0.107199 2 8 0 0.180667 0.521757 1.407419 3 6 0 1.316611 0.162251 2.070638 4 8 0 2.255442 0.880762 2.217477 5 1 0 -0.964519 0.192845 -0.235927 6 1 0 0.781231 0.337878 -0.576140 7 1 0 0.126373 -1.158954 0.154898 8 1 0 1.272448 -0.867749 2.466936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435657 0.000000 3 C 2.357121 1.363625 0.000000 4 O 3.208422 2.256052 1.191312 0.000000 5 H 1.086886 2.029833 3.244185 4.106162 0.000000 6 H 1.091840 2.080624 2.706088 3.205046 1.784495 7 H 1.095192 2.096794 2.613869 3.598279 1.780492 8 H 2.782592 2.060410 1.104492 2.021336 3.665290 6 7 8 6 H 0.000000 7 H 1.789906 0.000000 8 H 3.309855 2.596884 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.9577472 5.0687968 4.9188341 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9767503148 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005288 0.002199 -0.000277 Rot= 1.000000 -0.000260 0.000826 -0.000461 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123846520 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001827108 -0.002880506 0.001538388 2 8 0.001963869 0.004869590 -0.000413080 3 6 0.001549635 -0.003350554 -0.004535926 4 8 -0.001827483 0.001539604 0.003782823 5 1 0.000003312 -0.000007990 -0.000009141 6 1 -0.000019451 0.000011410 0.000003553 7 1 0.000010849 -0.000010022 -0.000013344 8 1 0.000146377 -0.000171532 -0.000353273 ------------------------------------------------------------------- Cartesian Forces: Max 0.004869590 RMS 0.002001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005682345 RMS 0.001479667 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 107 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03359 0.09821 0.10302 0.15353 Eigenvalues --- 0.15967 0.16605 0.19205 0.23595 0.28123 Eigenvalues --- 0.33546 0.34757 0.34778 0.34865 0.36145 Eigenvalues --- 0.40172 0.921041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.94916076D-06 EMin= 2.05604966D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00384494 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00001268 RMS(Int)= 0.00000603 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000603 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71300 0.00000 0.00000 -0.00018 -0.00018 2.71282 R2 2.05392 -0.00000 0.00000 0.00000 0.00000 2.05392 R3 2.06328 -0.00001 0.00000 -0.00003 -0.00003 2.06325 R4 2.06961 0.00001 0.00000 0.00007 0.00007 2.06968 R5 2.57688 -0.00013 0.00000 -0.00046 -0.00046 2.57642 R6 2.25125 -0.00005 0.00000 -0.00000 -0.00000 2.25125 R7 2.08719 0.00003 0.00000 0.00015 0.00015 2.08734 A1 1.85592 0.00002 0.00000 0.00033 0.00033 1.85625 A2 1.92106 -0.00001 0.00000 -0.00037 -0.00037 1.92070 A3 1.94040 0.00002 0.00000 0.00015 0.00015 1.94055 A4 1.91952 -0.00002 0.00000 0.00009 0.00009 1.91961 A5 1.90877 -0.00001 0.00000 -0.00003 -0.00003 1.90875 A6 1.91730 -0.00000 0.00000 -0.00017 -0.00017 1.91713 A7 2.00170 0.00007 0.00000 -0.00047 -0.00047 2.00123 A8 2.16208 -0.00011 0.00000 -0.00020 -0.00022 2.16186 A9 1.96824 0.00004 0.00000 -0.00002 -0.00004 1.96820 A10 2.15284 0.00005 0.00000 0.00030 0.00029 2.15313 D1 3.00762 -0.00001 0.00000 -0.00713 -0.00713 3.00050 D2 -1.19706 -0.00003 0.00000 -0.00702 -0.00702 -1.20408 D3 0.93149 -0.00003 0.00000 -0.00738 -0.00738 0.92411 D4 1.85005 0.00568 0.00000 0.00000 0.00000 1.85005 D5 -1.29960 0.00348 0.00000 0.01045 0.01045 -1.28915 D6 3.13270 -0.00243 0.00000 0.01153 0.01153 -3.13895 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.008794 0.001800 NO RMS Displacement 0.003843 0.001200 NO Predicted change in Energy=-4.473296D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033591 -0.068439 0.107936 2 8 0 0.181523 0.525668 1.406393 3 6 0 1.314876 0.163356 2.072013 4 8 0 2.256474 0.878462 2.217750 5 1 0 -0.964977 0.189814 -0.234837 6 1 0 0.780124 0.338415 -0.577075 7 1 0 0.129779 -1.158284 0.158036 8 1 0 1.269906 -0.868992 2.462283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435562 0.000000 3 C 2.356485 1.363381 0.000000 4 O 3.207670 2.255701 1.191312 0.000000 5 H 1.086888 2.029999 3.243453 4.106966 0.000000 6 H 1.091825 2.080273 2.708186 3.206604 1.784542 7 H 1.095228 2.096847 2.610459 3.593548 1.780507 8 H 2.777104 2.060232 1.104570 2.021561 3.659266 6 7 8 6 H 0.000000 7 H 1.789817 0.000000 8 H 3.306874 2.587108 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.9528492 5.0709019 4.9215317 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9924494454 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000726 0.001511 0.000021 Rot= 0.999999 0.000629 0.000310 0.001080 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123850980 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001845195 -0.002914816 0.001542616 2 8 0.001704557 0.005026046 -0.000153757 3 6 0.002067833 -0.003816531 -0.005658192 4 8 -0.001942858 0.001700241 0.004262097 5 1 -0.000000001 0.000000606 -0.000001086 6 1 -0.000000236 0.000000670 0.000000361 7 1 -0.000000165 0.000001543 0.000000269 8 1 0.000016064 0.000002241 0.000007692 ------------------------------------------------------------------- Cartesian Forces: Max 0.005658192 RMS 0.002218851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006011707 RMS 0.001560304 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 107 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.47D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 8.4853D-01 5.9821D-02 Trust test= 9.97D-01 RLast= 1.99D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03373 0.09822 0.10301 0.15352 Eigenvalues --- 0.15967 0.16605 0.19206 0.23583 0.28110 Eigenvalues --- 0.33548 0.34757 0.34778 0.34866 0.36140 Eigenvalues --- 0.40172 0.921171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05646146D-03 Quartic linear search produced a step of -0.00320. Iteration 1 RMS(Cart)= 0.00007174 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71282 0.00000 0.00000 -0.00000 -0.00000 2.71282 R2 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R3 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R4 2.06968 -0.00000 -0.00000 -0.00000 -0.00000 2.06968 R5 2.57642 0.00000 0.00000 -0.00001 -0.00001 2.57641 R6 2.25125 0.00001 0.00000 0.00000 0.00000 2.25126 R7 2.08734 -0.00000 -0.00000 -0.00001 -0.00001 2.08733 A1 1.85625 0.00000 -0.00000 0.00001 0.00001 1.85626 A2 1.92070 -0.00000 0.00000 -0.00001 -0.00001 1.92069 A3 1.94055 -0.00000 -0.00000 -0.00000 -0.00000 1.94055 A4 1.91961 -0.00000 -0.00000 -0.00001 -0.00001 1.91960 A5 1.90875 0.00000 0.00000 0.00001 0.00001 1.90875 A6 1.91713 0.00000 0.00000 0.00000 0.00000 1.91714 A7 2.00123 0.00002 0.00000 0.00005 0.00005 2.00129 A8 2.16186 0.00001 0.00000 0.00003 0.00003 2.16188 A9 1.96820 0.00001 0.00000 0.00010 0.00010 1.96830 A10 2.15313 -0.00001 -0.00000 -0.00013 -0.00013 2.15300 D1 3.00050 0.00000 0.00002 -0.00010 -0.00008 3.00042 D2 -1.20408 0.00000 0.00002 -0.00011 -0.00009 -1.20417 D3 0.92411 -0.00000 0.00002 -0.00011 -0.00009 0.92402 D4 1.85005 0.00601 -0.00000 0.00000 -0.00000 1.85005 D5 -1.28915 0.00330 -0.00003 -0.00000 -0.00004 -1.28919 D6 -3.13895 -0.00299 -0.00004 -0.00000 -0.00004 -3.13899 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000072 0.001200 YES Predicted change in Energy=-2.310853D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4356 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3634 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.3552 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0479 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1856 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9855 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3631 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8437 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6623 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8652 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7694 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3653 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 171.9158 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -68.989 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 52.9475 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 106.0 -DE/DX = 0.006 ! ! D5 D(1,2,3,8) -73.8629 -DE/DX = 0.0033 ! ! D6 D(2,3,4,8) -179.8486 -DE/DX = -0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414210 RMS(Int)= 0.00216695 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00216690 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216690 Iteration 1 RMS(Cart)= 0.00146817 RMS(Int)= 0.00076823 Iteration 2 RMS(Cart)= 0.00052047 RMS(Int)= 0.00085161 Iteration 3 RMS(Cart)= 0.00018451 RMS(Int)= 0.00091541 Iteration 4 RMS(Cart)= 0.00006541 RMS(Int)= 0.00094133 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095088 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095432 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095554 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095597 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032897 -0.069095 0.107867 2 8 0 0.184037 0.527959 1.404602 3 6 0 1.316856 0.163794 2.070109 4 8 0 2.254103 0.882079 2.227817 5 1 0 -0.965203 0.191401 -0.234574 6 1 0 0.780004 0.333608 -0.578970 7 1 0 0.125710 -1.159100 0.160741 8 1 0 1.272894 -0.870647 2.454909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435562 0.000000 3 C 2.356519 1.363376 0.000000 4 O 3.214449 2.255716 1.191317 0.000000 5 H 1.086889 2.030006 3.243474 4.111489 0.000000 6 H 1.091825 2.080265 2.708259 3.217428 1.784538 7 H 1.095226 2.096845 2.610471 3.601287 1.780510 8 H 2.772848 2.060304 1.104568 2.021482 3.656548 6 7 8 6 H 0.000000 7 H 1.789818 0.000000 8 H 3.301150 2.581171 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.1844542 5.0539690 4.9143382 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9699636455 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005299 0.002183 -0.000301 Rot= 1.000000 -0.000255 0.000833 -0.000446 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124013304 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001944842 -0.003007385 0.001630697 2 8 0.002078641 0.005072732 -0.000434434 3 6 0.001675583 -0.003486541 -0.004836144 4 8 -0.001949859 0.001591705 0.004010042 5 1 0.000003361 -0.000007789 -0.000009229 6 1 -0.000020261 0.000010882 0.000003116 7 1 0.000010754 -0.000008524 -0.000012030 8 1 0.000146623 -0.000165080 -0.000352018 ------------------------------------------------------------------- Cartesian Forces: Max 0.005072732 RMS 0.002108213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005994561 RMS 0.001560420 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 108 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03373 0.09822 0.10301 0.15351 Eigenvalues --- 0.15968 0.16605 0.19206 0.23583 0.28110 Eigenvalues --- 0.33548 0.34757 0.34778 0.34866 0.36140 Eigenvalues --- 0.40173 0.921171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.77351904D-06 EMin= 2.05646445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00376354 RMS(Int)= 0.00001194 Iteration 2 RMS(Cart)= 0.00001228 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000588 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71282 0.00000 0.00000 -0.00018 -0.00018 2.71264 R2 2.05392 -0.00000 0.00000 0.00000 0.00000 2.05393 R3 2.06325 -0.00001 0.00000 -0.00003 -0.00003 2.06322 R4 2.06968 0.00001 0.00000 0.00006 0.00006 2.06974 R5 2.57641 -0.00013 0.00000 -0.00049 -0.00049 2.57592 R6 2.25126 -0.00004 0.00000 0.00001 0.00001 2.25127 R7 2.08733 0.00003 0.00000 0.00014 0.00014 2.08748 A1 1.85626 0.00002 0.00000 0.00034 0.00034 1.85659 A2 1.92069 -0.00001 0.00000 -0.00036 -0.00036 1.92033 A3 1.94055 0.00002 0.00000 0.00013 0.00013 1.94069 A4 1.91960 -0.00002 0.00000 0.00008 0.00008 1.91969 A5 1.90875 -0.00001 0.00000 -0.00002 -0.00002 1.90874 A6 1.91714 -0.00000 0.00000 -0.00016 -0.00016 1.91698 A7 2.00129 0.00007 0.00000 -0.00038 -0.00038 2.00091 A8 2.16188 -0.00011 0.00000 -0.00020 -0.00022 2.16166 A9 1.96831 0.00004 0.00000 -0.00004 -0.00006 1.96825 A10 2.15298 0.00006 0.00000 0.00030 0.00028 2.15326 D1 3.00042 -0.00001 0.00000 -0.00705 -0.00705 2.99337 D2 -1.20417 -0.00003 0.00000 -0.00694 -0.00694 -1.21111 D3 0.92402 -0.00003 0.00000 -0.00730 -0.00730 0.91672 D4 1.86750 0.00599 0.00000 0.00000 0.00000 1.86750 D5 -1.27960 0.00365 0.00000 0.01032 0.01032 -1.26928 D6 3.13551 -0.00259 0.00000 0.01139 0.01139 -3.13629 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.008600 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-4.385341D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033433 -0.068760 0.108565 2 8 0 0.184952 0.531760 1.403551 3 6 0 1.315141 0.164865 2.071498 4 8 0 2.255102 0.879834 2.228149 5 1 0 -0.965661 0.188445 -0.233471 6 1 0 0.778892 0.334108 -0.579938 7 1 0 0.129040 -1.158439 0.163787 8 1 0 1.270398 -0.871814 2.450358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435469 0.000000 3 C 2.355942 1.363118 0.000000 4 O 3.213764 2.255357 1.191321 0.000000 5 H 1.086891 2.030176 3.242760 4.112287 0.000000 6 H 1.091810 2.079919 2.710410 3.219063 1.784580 7 H 1.095258 2.096882 2.607169 3.596705 1.780528 8 H 2.767485 2.060102 1.104645 2.021704 3.650623 6 7 8 6 H 0.000000 7 H 1.789729 0.000000 8 H 3.298260 2.571626 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.1814929 5.0559395 4.9168444 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9852867346 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000781 0.001475 -0.000000 Rot= 0.999999 0.000614 0.000314 0.001058 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124017677 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001961949 -0.003039128 0.001637660 2 8 0.001812061 0.005226425 -0.000182763 3 6 0.002199804 -0.003937151 -0.005945989 4 8 -0.002066267 0.001744750 0.004483374 5 1 0.000000053 0.000000586 -0.000001074 6 1 -0.000000279 0.000000677 0.000000402 7 1 -0.000000196 0.000001595 0.000000205 8 1 0.000016772 0.000002245 0.000008186 ------------------------------------------------------------------- Cartesian Forces: Max 0.005945989 RMS 0.002322980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006317434 RMS 0.001639668 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 108 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.37D-06 DEPred=-4.39D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9103D-02 Trust test= 9.97D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03388 0.09823 0.10300 0.15350 Eigenvalues --- 0.15968 0.16605 0.19207 0.23570 0.28095 Eigenvalues --- 0.33551 0.34757 0.34778 0.34866 0.36135 Eigenvalues --- 0.40174 0.921301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05682848D-03 Quartic linear search produced a step of -0.00318. Iteration 1 RMS(Cart)= 0.00007557 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71264 0.00000 0.00000 -0.00000 -0.00000 2.71264 R2 2.05393 0.00000 -0.00000 0.00000 0.00000 2.05393 R3 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 R4 2.06974 -0.00000 -0.00000 -0.00000 -0.00000 2.06973 R5 2.57592 0.00000 0.00000 -0.00001 -0.00001 2.57591 R6 2.25127 0.00001 -0.00000 0.00000 0.00000 2.25127 R7 2.08748 -0.00000 -0.00000 -0.00001 -0.00001 2.08747 A1 1.85659 0.00000 -0.00000 0.00001 0.00001 1.85660 A2 1.92033 -0.00000 0.00000 -0.00001 -0.00001 1.92032 A3 1.94069 -0.00000 -0.00000 -0.00000 -0.00000 1.94069 A4 1.91969 -0.00000 -0.00000 -0.00001 -0.00001 1.91968 A5 1.90874 0.00000 0.00000 0.00001 0.00001 1.90874 A6 1.91698 0.00000 0.00000 0.00000 0.00000 1.91698 A7 2.00091 0.00002 0.00000 0.00005 0.00005 2.00096 A8 2.16166 0.00001 0.00000 0.00003 0.00003 2.16169 A9 1.96825 0.00001 0.00000 0.00011 0.00011 1.96836 A10 2.15326 -0.00001 -0.00000 -0.00014 -0.00014 2.15312 D1 2.99337 0.00000 0.00002 -0.00011 -0.00009 2.99329 D2 -1.21111 0.00000 0.00002 -0.00012 -0.00010 -1.21121 D3 0.91672 -0.00000 0.00002 -0.00012 -0.00010 0.91662 D4 1.86750 0.00632 -0.00000 0.00000 -0.00000 1.86750 D5 -1.26928 0.00347 -0.00003 -0.00000 -0.00004 -1.26932 D6 -3.13629 -0.00314 -0.00004 -0.00000 -0.00004 -3.13633 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000229 0.001800 YES RMS Displacement 0.000076 0.001200 YES Predicted change in Energy=-2.472038D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4355 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.375 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0267 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1932 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9899 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3625 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8346 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6437 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8541 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7726 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3726 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 171.5077 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -69.3917 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 52.5239 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 107.0 -DE/DX = 0.0063 ! ! D5 D(1,2,3,8) -72.7247 -DE/DX = 0.0035 ! ! D6 D(2,3,4,8) -179.696 -DE/DX = -0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414234 RMS(Int)= 0.00216698 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00216693 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216693 Iteration 1 RMS(Cart)= 0.00146831 RMS(Int)= 0.00076828 Iteration 2 RMS(Cart)= 0.00052054 RMS(Int)= 0.00085166 Iteration 3 RMS(Cart)= 0.00018455 RMS(Int)= 0.00091547 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094139 Iteration 5 RMS(Cart)= 0.00002320 RMS(Int)= 0.00095095 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095438 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095560 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095604 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032738 -0.069412 0.108498 2 8 0 0.187487 0.534039 1.401739 3 6 0 1.317133 0.165310 2.069585 4 8 0 2.252672 0.883355 2.238224 5 1 0 -0.965896 0.190030 -0.233194 6 1 0 0.778745 0.329306 -0.581825 7 1 0 0.124986 -1.159234 0.166495 8 1 0 1.273431 -0.873393 2.442978 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435469 0.000000 3 C 2.355977 1.363114 0.000000 4 O 3.220497 2.255375 1.191327 0.000000 5 H 1.086891 2.030183 3.242780 4.116769 0.000000 6 H 1.091810 2.079911 2.710486 3.229878 1.784576 7 H 1.095256 2.096880 2.607179 3.604341 1.780530 8 H 2.763240 2.060173 1.104643 2.021633 3.647924 6 7 8 6 H 0.000000 7 H 1.789730 0.000000 8 H 3.292511 2.565736 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.4161155 5.0393367 4.9095358 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9630554449 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005309 0.002167 -0.000326 Rot= 1.000000 -0.000250 0.000839 -0.000431 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124188153 A.U. after 8 cycles NFock= 8 Conv=0.98D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002059829 -0.003124644 0.001720458 2 8 0.002190293 0.005258137 -0.000457649 3 6 0.001799796 -0.003606006 -0.005121043 4 8 -0.002070121 0.001635400 0.004226209 5 1 0.000003388 -0.000007573 -0.000009278 6 1 -0.000021051 0.000010355 0.000002648 7 1 0.000010625 -0.000007011 -0.000010781 8 1 0.000146900 -0.000158659 -0.000350564 ------------------------------------------------------------------- Cartesian Forces: Max 0.005258137 RMS 0.002208696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006291471 RMS 0.001637243 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 109 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03388 0.09823 0.10300 0.15350 Eigenvalues --- 0.15968 0.16605 0.19207 0.23570 0.28095 Eigenvalues --- 0.33551 0.34757 0.34778 0.34866 0.36135 Eigenvalues --- 0.40175 0.921301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.59822059D-06 EMin= 2.05683060D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00368023 RMS(Int)= 0.00001151 Iteration 2 RMS(Cart)= 0.00001188 RMS(Int)= 0.00000573 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000573 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71264 0.00000 0.00000 -0.00017 -0.00017 2.71247 R2 2.05393 -0.00000 0.00000 0.00000 0.00000 2.05393 R3 2.06322 -0.00001 0.00000 -0.00003 -0.00003 2.06319 R4 2.06973 0.00001 0.00000 0.00005 0.00005 2.06979 R5 2.57591 -0.00014 0.00000 -0.00051 -0.00051 2.57540 R6 2.25128 -0.00004 0.00000 0.00001 0.00001 2.25130 R7 2.08747 0.00002 0.00000 0.00014 0.00014 2.08761 A1 1.85660 0.00002 0.00000 0.00034 0.00034 1.85694 A2 1.92032 -0.00001 0.00000 -0.00035 -0.00035 1.91997 A3 1.94069 0.00002 0.00000 0.00012 0.00012 1.94080 A4 1.91968 -0.00002 0.00000 0.00008 0.00008 1.91976 A5 1.90874 -0.00000 0.00000 -0.00001 -0.00001 1.90873 A6 1.91698 -0.00000 0.00000 -0.00016 -0.00016 1.91682 A7 2.00096 0.00008 0.00000 -0.00028 -0.00028 2.00068 A8 2.16169 -0.00011 0.00000 -0.00020 -0.00022 2.16147 A9 1.96837 0.00004 0.00000 -0.00006 -0.00007 1.96830 A10 2.15312 0.00006 0.00000 0.00029 0.00027 2.15339 D1 2.99329 -0.00001 0.00000 -0.00696 -0.00696 2.98633 D2 -1.21121 -0.00003 0.00000 -0.00686 -0.00686 -1.21807 D3 0.91662 -0.00003 0.00000 -0.00722 -0.00722 0.90940 D4 1.88496 0.00629 0.00000 0.00000 0.00000 1.88496 D5 -1.25973 0.00381 0.00000 0.01018 0.01018 -1.24955 D6 3.13817 -0.00274 0.00000 0.01124 0.01124 -3.13377 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.008398 0.001800 NO RMS Displacement 0.003678 0.001200 NO Predicted change in Energy=-4.297586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033264 -0.069093 0.109158 2 8 0 0.188459 0.537730 1.400665 3 6 0 1.315439 0.166348 2.070989 4 8 0 2.253636 0.881166 2.238613 5 1 0 -0.966354 0.187152 -0.232079 6 1 0 0.777630 0.329767 -0.582827 7 1 0 0.128236 -1.158584 0.169447 8 1 0 1.270987 -0.874486 2.438534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435378 0.000000 3 C 2.355459 1.362844 0.000000 4 O 3.219880 2.255009 1.191334 0.000000 5 H 1.086894 2.030357 3.242087 4.117561 0.000000 6 H 1.091793 2.079569 2.712689 3.231587 1.784613 7 H 1.095283 2.096903 2.603988 3.599910 1.780549 8 H 2.758008 2.059949 1.104717 2.021851 3.642106 6 7 8 6 H 0.000000 7 H 1.789642 0.000000 8 H 3.289718 2.556432 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.4151107 5.0411763 4.9118481 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9779861520 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000835 0.001437 -0.000022 Rot= 0.999999 0.000600 0.000318 0.001037 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124192438 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002075869 -0.003153957 0.001730088 2 8 0.001916777 0.005409247 -0.000213450 3 6 0.002329852 -0.004041484 -0.006218170 4 8 -0.002187643 0.001780919 0.004693431 5 1 0.000000031 0.000000612 -0.000001050 6 1 -0.000000305 0.000000721 0.000000391 7 1 -0.000000216 0.000001605 0.000000139 8 1 0.000017375 0.000002338 0.000008621 ------------------------------------------------------------------- Cartesian Forces: Max 0.006218170 RMS 0.002420770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006607863 RMS 0.001715065 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 109 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.29D-06 DEPred=-4.30D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8375D-02 Trust test= 9.97D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03403 0.09824 0.10298 0.15349 Eigenvalues --- 0.15968 0.16606 0.19208 0.23555 0.28078 Eigenvalues --- 0.33553 0.34757 0.34778 0.34866 0.36129 Eigenvalues --- 0.40176 0.921431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05689601D-03 Quartic linear search produced a step of -0.00312. Iteration 1 RMS(Cart)= 0.00008323 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 R2 2.05393 0.00000 -0.00000 0.00000 0.00000 2.05393 R3 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R4 2.06979 -0.00000 -0.00000 -0.00000 -0.00001 2.06978 R5 2.57540 0.00000 0.00000 -0.00001 -0.00001 2.57539 R6 2.25130 0.00001 -0.00000 0.00000 0.00000 2.25130 R7 2.08761 -0.00000 -0.00000 -0.00001 -0.00001 2.08761 A1 1.85694 0.00000 -0.00000 0.00001 0.00001 1.85695 A2 1.91997 -0.00000 0.00000 -0.00001 -0.00001 1.91995 A3 1.94080 -0.00000 -0.00000 0.00000 0.00000 1.94080 A4 1.91976 -0.00000 -0.00000 -0.00001 -0.00001 1.91975 A5 1.90873 0.00000 0.00000 0.00001 0.00001 1.90874 A6 1.91682 0.00000 0.00000 0.00000 0.00000 1.91683 A7 2.00068 0.00002 0.00000 0.00005 0.00005 2.00073 A8 2.16147 0.00001 0.00000 0.00003 0.00003 2.16150 A9 1.96830 0.00001 0.00000 0.00011 0.00012 1.96841 A10 2.15339 -0.00000 -0.00000 -0.00014 -0.00014 2.15325 D1 2.98633 0.00000 0.00002 -0.00013 -0.00011 2.98622 D2 -1.21807 0.00000 0.00002 -0.00014 -0.00012 -1.21819 D3 0.90940 -0.00000 0.00002 -0.00014 -0.00012 0.90928 D4 1.88496 0.00661 -0.00000 0.00000 -0.00000 1.88496 D5 -1.24955 0.00363 -0.00003 -0.00000 -0.00004 -1.24959 D6 -3.13377 -0.00329 -0.00004 -0.00001 -0.00004 -3.13381 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000247 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.618154D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4354 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3628 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.3949 -DE/DX = 0.0 ! ! A2 A(2,1,6) 110.0059 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1999 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.994 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3623 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8259 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6303 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8433 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7751 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3803 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 171.1038 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -69.7904 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 52.1045 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 108.0 -DE/DX = 0.0066 ! ! D5 D(1,2,3,8) -71.594 -DE/DX = 0.0036 ! ! D6 D(2,3,4,8) -179.5517 -DE/DX = -0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414251 RMS(Int)= 0.00216702 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00216697 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216697 Iteration 1 RMS(Cart)= 0.00146842 RMS(Int)= 0.00076833 Iteration 2 RMS(Cart)= 0.00052060 RMS(Int)= 0.00085171 Iteration 3 RMS(Cart)= 0.00018458 RMS(Int)= 0.00091553 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094146 Iteration 5 RMS(Cart)= 0.00002320 RMS(Int)= 0.00095102 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095445 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095568 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095611 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032569 -0.069740 0.109093 2 8 0 0.191017 0.539998 1.398831 3 6 0 1.317443 0.166799 2.069068 4 8 0 2.251149 0.884586 2.248692 5 1 0 -0.966598 0.188730 -0.231785 6 1 0 0.777452 0.324974 -0.584710 7 1 0 0.124206 -1.159358 0.172159 8 1 0 1.274058 -0.875989 2.431152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435378 0.000000 3 C 2.355494 1.362840 0.000000 4 O 3.226565 2.255028 1.191340 0.000000 5 H 1.086894 2.030362 3.242105 4.122000 0.000000 6 H 1.091793 2.079561 2.712774 3.242394 1.784609 7 H 1.095281 2.096902 2.603991 3.607434 1.780552 8 H 2.753777 2.060021 1.104715 2.021787 3.639423 6 7 8 6 H 0.000000 7 H 1.789643 0.000000 8 H 3.283954 2.550589 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6527284 5.0249380 4.9043992 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9560174635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005319 0.002153 -0.000352 Rot= 1.000000 -0.000244 0.000845 -0.000415 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124370652 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002171895 -0.003232215 0.001807526 2 8 0.002298606 0.005426042 -0.000482644 3 6 0.001922031 -0.003709335 -0.005390326 4 8 -0.002188028 0.001670968 0.004431094 5 1 0.000003396 -0.000007392 -0.000009333 6 1 -0.000021793 0.000009790 0.000002181 7 1 0.000010449 -0.000005511 -0.000009578 8 1 0.000147233 -0.000152347 -0.000348920 ------------------------------------------------------------------- Cartesian Forces: Max 0.005426042 RMS 0.002302903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006572945 RMS 0.001710098 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 110 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03403 0.09824 0.10298 0.15348 Eigenvalues --- 0.15968 0.16605 0.19208 0.23556 0.28078 Eigenvalues --- 0.33553 0.34757 0.34778 0.34866 0.36129 Eigenvalues --- 0.40177 0.921431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.42396249D-06 EMin= 2.05689733D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00359399 RMS(Int)= 0.00001108 Iteration 2 RMS(Cart)= 0.00001148 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71247 0.00001 0.00000 -0.00017 -0.00017 2.71230 R2 2.05393 -0.00000 0.00000 0.00000 0.00000 2.05394 R3 2.06319 -0.00001 0.00000 -0.00003 -0.00003 2.06316 R4 2.06978 0.00001 0.00000 0.00004 0.00004 2.06983 R5 2.57539 -0.00014 0.00000 -0.00053 -0.00053 2.57486 R6 2.25131 -0.00004 0.00000 0.00002 0.00002 2.25133 R7 2.08761 0.00002 0.00000 0.00014 0.00014 2.08774 A1 1.85695 0.00002 0.00000 0.00034 0.00034 1.85729 A2 1.91995 -0.00001 0.00000 -0.00034 -0.00034 1.91961 A3 1.94081 0.00001 0.00000 0.00010 0.00010 1.94090 A4 1.91975 -0.00002 0.00000 0.00007 0.00007 1.91982 A5 1.90874 -0.00000 0.00000 -0.00000 -0.00000 1.90874 A6 1.91683 -0.00000 0.00000 -0.00015 -0.00015 1.91668 A7 2.00073 0.00008 0.00000 -0.00019 -0.00019 2.00053 A8 2.16150 -0.00011 0.00000 -0.00020 -0.00022 2.16129 A9 1.96841 0.00003 0.00000 -0.00007 -0.00008 1.96833 A10 2.15327 0.00007 0.00000 0.00028 0.00026 2.15353 D1 2.98622 -0.00001 0.00000 -0.00687 -0.00687 2.97934 D2 -1.21819 -0.00003 0.00000 -0.00678 -0.00678 -1.22497 D3 0.90928 -0.00002 0.00000 -0.00713 -0.00713 0.90214 D4 1.90241 0.00657 0.00000 0.00000 0.00000 1.90241 D5 -1.24000 0.00396 0.00000 0.01005 0.01005 -1.22995 D6 3.14069 -0.00288 0.00000 0.01110 0.01110 -3.13140 Item Value Threshold Converged? Maximum Force 0.000389 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.008193 0.001800 NO RMS Displacement 0.003592 0.001200 NO Predicted change in Energy=-4.210381D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033083 -0.069436 0.109714 2 8 0 0.192042 0.543577 1.397735 3 6 0 1.315770 0.167803 2.070485 4 8 0 2.252077 0.882457 2.249136 5 1 0 -0.967055 0.185934 -0.230661 6 1 0 0.776335 0.325396 -0.585741 7 1 0 0.127370 -1.158720 0.175016 8 1 0 1.271673 -0.877012 2.426816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435288 0.000000 3 C 2.355036 1.362558 0.000000 4 O 3.226014 2.254654 1.191351 0.000000 5 H 1.086897 2.030539 3.241434 4.122784 0.000000 6 H 1.091776 2.079225 2.715026 3.244173 1.784640 7 H 1.095305 2.096911 2.600915 3.603159 1.780571 8 H 2.748681 2.059777 1.104787 2.022002 3.633723 6 7 8 6 H 0.000000 7 H 1.789555 0.000000 8 H 3.281257 2.541534 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6536908 5.0266513 4.9065157 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9705396444 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000887 0.001398 -0.000042 Rot= 0.999999 0.000585 0.000322 0.001014 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124374851 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002186749 -0.003259312 0.001819860 2 8 0.002018430 0.005574802 -0.000245793 3 6 0.002457581 -0.004129983 -0.006474665 4 8 -0.002306619 0.001809130 0.004892128 5 1 0.000000021 0.000000648 -0.000001007 6 1 -0.000000339 0.000000768 0.000000350 7 1 -0.000000235 0.000001583 0.000000059 8 1 0.000017910 0.000002364 0.000009069 ------------------------------------------------------------------- Cartesian Forces: Max 0.006474665 RMS 0.002512256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006882906 RMS 0.001786472 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 110 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.20D-06 DEPred=-4.21D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7625D-02 Trust test= 9.97D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03419 0.09826 0.10297 0.15347 Eigenvalues --- 0.15968 0.16606 0.19209 0.23540 0.28060 Eigenvalues --- 0.33556 0.34756 0.34777 0.34866 0.36123 Eigenvalues --- 0.40178 0.921561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05659024D-03 Quartic linear search produced a step of -0.00306. Iteration 1 RMS(Cart)= 0.00009233 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71230 0.00000 0.00000 -0.00000 -0.00000 2.71230 R2 2.05394 0.00000 -0.00000 0.00000 0.00000 2.05394 R3 2.06316 -0.00000 0.00000 -0.00000 -0.00000 2.06316 R4 2.06983 -0.00000 -0.00000 -0.00001 -0.00001 2.06982 R5 2.57486 0.00000 0.00000 -0.00001 -0.00001 2.57485 R6 2.25133 0.00001 -0.00000 0.00000 0.00000 2.25133 R7 2.08774 -0.00000 -0.00000 -0.00001 -0.00001 2.08774 A1 1.85729 0.00000 -0.00000 0.00001 0.00001 1.85730 A2 1.91961 -0.00000 0.00000 -0.00001 -0.00001 1.91960 A3 1.94090 -0.00000 -0.00000 0.00000 0.00000 1.94091 A4 1.91982 -0.00000 -0.00000 -0.00001 -0.00001 1.91981 A5 1.90874 0.00000 0.00000 0.00001 0.00001 1.90874 A6 1.91668 0.00000 0.00000 0.00000 0.00000 1.91669 A7 2.00053 0.00002 0.00000 0.00005 0.00005 2.00058 A8 2.16129 0.00001 0.00000 0.00003 0.00003 2.16131 A9 1.96833 0.00001 0.00000 0.00012 0.00012 1.96845 A10 2.15353 0.00001 -0.00000 -0.00014 -0.00015 2.15339 D1 2.97934 0.00000 0.00002 -0.00015 -0.00013 2.97921 D2 -1.22497 0.00000 0.00002 -0.00016 -0.00014 -1.22511 D3 0.90214 -0.00000 0.00002 -0.00017 -0.00014 0.90200 D4 1.90241 0.00688 -0.00000 0.00000 -0.00000 1.90241 D5 -1.22995 0.00378 -0.00003 -0.00001 -0.00004 -1.22999 D6 -3.13140 -0.00343 -0.00003 -0.00001 -0.00004 -3.13144 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000267 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-2.755872D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3626 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4149 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9855 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2056 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9976 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3626 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6221 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8326 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.777 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3882 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 170.7039 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -70.1854 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 51.689 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 109.0 -DE/DX = 0.0069 ! ! D5 D(1,2,3,8) -70.4709 -DE/DX = 0.0038 ! ! D6 D(2,3,4,8) -179.4158 -DE/DX = -0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414259 RMS(Int)= 0.00216707 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00216702 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216702 Iteration 1 RMS(Cart)= 0.00146851 RMS(Int)= 0.00076838 Iteration 2 RMS(Cart)= 0.00052065 RMS(Int)= 0.00085177 Iteration 3 RMS(Cart)= 0.00018460 RMS(Int)= 0.00091560 Iteration 4 RMS(Cart)= 0.00006546 RMS(Int)= 0.00094153 Iteration 5 RMS(Cart)= 0.00002321 RMS(Int)= 0.00095109 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095453 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095575 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095619 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032389 -0.070079 0.109652 2 8 0 0.194623 0.545837 1.395879 3 6 0 1.317786 0.168261 2.068556 4 8 0 2.249532 0.885775 2.259217 5 1 0 -0.967308 0.187505 -0.230350 6 1 0 0.776127 0.320612 -0.587621 7 1 0 0.123366 -1.159472 0.177732 8 1 0 1.274782 -0.878440 2.419436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435288 0.000000 3 C 2.355070 1.362554 0.000000 4 O 3.232648 2.254676 1.191357 0.000000 5 H 1.086898 2.030544 3.241449 4.127177 0.000000 6 H 1.091776 2.079217 2.715121 3.254969 1.784636 7 H 1.095303 2.096912 2.600909 3.610568 1.780575 8 H 2.744465 2.059849 1.104784 2.021945 3.631057 6 7 8 6 H 0.000000 7 H 1.789556 0.000000 8 H 3.275481 2.535740 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.8942716 5.0108189 4.8988954 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9488436626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005328 0.002139 -0.000380 Rot= 1.000000 -0.000239 0.000851 -0.000398 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124560385 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002280773 -0.003330347 0.001891782 2 8 0.002403335 0.005576914 -0.000509311 3 6 0.002042113 -0.003797114 -0.005643745 4 8 -0.002303410 0.001698703 0.004624492 5 1 0.000003366 -0.000007205 -0.000009373 6 1 -0.000022493 0.000009229 0.000001686 7 1 0.000010246 -0.000004034 -0.000008436 8 1 0.000147616 -0.000146145 -0.000347094 ------------------------------------------------------------------- Cartesian Forces: Max 0.005643745 RMS 0.002390879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006838885 RMS 0.001778951 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 111 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03419 0.09826 0.10297 0.15347 Eigenvalues --- 0.15968 0.16605 0.19209 0.23540 0.28060 Eigenvalues --- 0.33556 0.34756 0.34777 0.34866 0.36123 Eigenvalues --- 0.40179 0.921561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.25165124D-06 EMin= 2.05659087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00350994 RMS(Int)= 0.00001067 Iteration 2 RMS(Cart)= 0.00001112 RMS(Int)= 0.00000544 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000544 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71230 0.00001 0.00000 -0.00017 -0.00017 2.71214 R2 2.05394 -0.00000 0.00000 0.00001 0.00001 2.05394 R3 2.06316 -0.00001 0.00000 -0.00004 -0.00004 2.06312 R4 2.06982 0.00000 0.00000 0.00004 0.00004 2.06986 R5 2.57485 -0.00015 0.00000 -0.00055 -0.00055 2.57430 R6 2.25134 -0.00004 0.00000 0.00003 0.00003 2.25136 R7 2.08774 0.00002 0.00000 0.00013 0.00013 2.08787 A1 1.85730 0.00002 0.00000 0.00034 0.00034 1.85764 A2 1.91960 -0.00000 0.00000 -0.00034 -0.00034 1.91926 A3 1.94091 0.00001 0.00000 0.00008 0.00008 1.94099 A4 1.91981 -0.00002 0.00000 0.00006 0.00006 1.91988 A5 1.90874 -0.00000 0.00000 0.00000 0.00000 1.90875 A6 1.91669 -0.00000 0.00000 -0.00014 -0.00014 1.91654 A7 2.00058 0.00009 0.00000 -0.00011 -0.00011 2.00048 A8 2.16132 -0.00010 0.00000 -0.00020 -0.00022 2.16110 A9 1.96844 0.00003 0.00000 -0.00008 -0.00009 1.96835 A10 2.15342 0.00008 0.00000 0.00027 0.00025 2.15367 D1 2.97921 -0.00001 0.00000 -0.00679 -0.00679 2.97242 D2 -1.22511 -0.00003 0.00000 -0.00670 -0.00670 -1.23181 D3 0.90200 -0.00002 0.00000 -0.00705 -0.00705 0.89495 D4 1.91986 0.00684 0.00000 0.00000 0.00000 1.91986 D5 -1.22040 0.00411 0.00000 0.00992 0.00992 -1.21048 D6 -3.14012 -0.00302 0.00000 0.01095 0.01095 -3.12917 Item Value Threshold Converged? Maximum Force 0.000386 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007976 0.001800 NO RMS Displacement 0.003508 0.001200 NO Predicted change in Energy=-4.124179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032892 -0.069790 0.110233 2 8 0 0.195703 0.549307 1.394761 3 6 0 1.316134 0.169231 2.069988 4 8 0 2.250424 0.883704 2.259713 5 1 0 -0.967765 0.184789 -0.229217 6 1 0 0.775006 0.320998 -0.588685 7 1 0 0.126448 -1.158845 0.180493 8 1 0 1.272454 -0.879394 2.415215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435200 0.000000 3 C 2.354672 1.362261 0.000000 4 O 3.232161 2.254294 1.191371 0.000000 5 H 1.086900 2.030723 3.240799 4.127953 0.000000 6 H 1.091757 2.078887 2.717424 3.256818 1.784663 7 H 1.095322 2.096909 2.597947 3.606444 1.780595 8 H 2.739510 2.059588 1.104854 2.022157 3.625477 6 7 8 6 H 0.000000 7 H 1.789468 0.000000 8 H 3.272889 2.526936 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.8971832 5.0124132 4.9008159 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9629475846 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000938 0.001359 -0.000063 Rot= 0.999999 0.000571 0.000325 0.000993 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124564498 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002294518 -0.003355135 0.001906658 2 8 0.002116949 0.005723233 -0.000279686 3 6 0.002583003 -0.004202959 -0.006715055 4 8 -0.002423192 0.001829488 0.005079248 5 1 0.000000002 0.000000616 -0.000001003 6 1 -0.000000360 0.000000756 0.000000372 7 1 -0.000000275 0.000001581 0.000000025 8 1 0.000018391 0.000002420 0.000009440 ------------------------------------------------------------------- Cartesian Forces: Max 0.006715055 RMS 0.002597427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007142501 RMS 0.001853872 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 111 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.11D-06 DEPred=-4.12D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 8.4853D-01 5.6902D-02 Trust test= 9.97D-01 RLast= 1.90D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03435 0.09827 0.10296 0.15345 Eigenvalues --- 0.15969 0.16606 0.19211 0.23522 0.28041 Eigenvalues --- 0.33558 0.34756 0.34777 0.34866 0.36116 Eigenvalues --- 0.40181 0.921681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05628082D-03 Quartic linear search produced a step of -0.00297. Iteration 1 RMS(Cart)= 0.00009464 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71214 0.00000 0.00000 -0.00000 -0.00000 2.71213 R2 2.05394 0.00000 -0.00000 0.00000 0.00000 2.05394 R3 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R4 2.06986 -0.00000 -0.00000 -0.00001 -0.00001 2.06985 R5 2.57430 0.00000 0.00000 -0.00001 -0.00001 2.57429 R6 2.25136 0.00001 -0.00000 0.00000 0.00000 2.25137 R7 2.08787 -0.00000 -0.00000 -0.00001 -0.00001 2.08786 A1 1.85764 0.00000 -0.00000 0.00001 0.00001 1.85765 A2 1.91926 -0.00000 0.00000 -0.00001 -0.00001 1.91925 A3 1.94099 -0.00000 -0.00000 0.00000 0.00000 1.94099 A4 1.91988 -0.00000 -0.00000 -0.00001 -0.00001 1.91987 A5 1.90875 0.00000 -0.00000 0.00001 0.00001 1.90875 A6 1.91654 0.00000 0.00000 0.00000 0.00000 1.91655 A7 2.00048 0.00002 0.00000 0.00005 0.00005 2.00053 A8 2.16110 0.00001 0.00000 0.00002 0.00003 2.16113 A9 1.96835 0.00001 0.00000 0.00012 0.00012 1.96848 A10 2.15367 0.00001 -0.00000 -0.00015 -0.00015 2.15353 D1 2.97242 0.00000 0.00002 -0.00016 -0.00014 2.97228 D2 -1.23181 0.00000 0.00002 -0.00017 -0.00015 -1.23196 D3 0.89495 -0.00000 0.00002 -0.00017 -0.00015 0.89480 D4 1.91986 0.00714 -0.00000 0.00000 -0.00000 1.91986 D5 -1.21048 0.00392 -0.00003 -0.00001 -0.00004 -1.21052 D6 -3.12917 -0.00356 -0.00003 -0.00001 -0.00004 -3.12921 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000274 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-2.888267D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4352 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0918 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3623 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4349 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9654 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2106 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0008 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3632 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8099 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6188 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.822 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7782 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3965 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 170.3072 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -70.5775 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 51.2767 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 110.0 -DE/DX = 0.0071 ! ! D5 D(1,2,3,8) -69.3555 -DE/DX = 0.0039 ! ! D6 D(2,3,4,8) -179.2883 -DE/DX = -0.0036 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414260 RMS(Int)= 0.00216712 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00216707 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216707 Iteration 1 RMS(Cart)= 0.00146857 RMS(Int)= 0.00076843 Iteration 2 RMS(Cart)= 0.00052070 RMS(Int)= 0.00085184 Iteration 3 RMS(Cart)= 0.00018463 RMS(Int)= 0.00091567 Iteration 4 RMS(Cart)= 0.00006547 RMS(Int)= 0.00094161 Iteration 5 RMS(Cart)= 0.00002321 RMS(Int)= 0.00095118 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095461 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095584 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095627 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032198 -0.070428 0.110175 2 8 0 0.198303 0.551553 1.392886 3 6 0 1.318162 0.169696 2.068050 4 8 0 2.247816 0.886927 2.269795 5 1 0 -0.968025 0.186361 -0.228893 6 1 0 0.774773 0.316217 -0.590555 7 1 0 0.122457 -1.159577 0.183213 8 1 0 1.275612 -0.880749 2.407830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435200 0.000000 3 C 2.354706 1.362257 0.000000 4 O 3.238742 2.254317 1.191376 0.000000 5 H 1.086901 2.030727 3.240814 4.132295 0.000000 6 H 1.091757 2.078879 2.717521 3.267593 1.784658 7 H 1.095320 2.096909 2.597939 3.613745 1.780598 8 H 2.735309 2.059659 1.104851 2.022107 3.622836 6 7 8 6 H 0.000000 7 H 1.789469 0.000000 8 H 3.267090 2.521197 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.1407176 4.9970330 4.8929840 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9415303427 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005333 0.002123 -0.000405 Rot= 1.000000 -0.000234 0.000857 -0.000384 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124756933 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002386182 -0.003419428 0.001973174 2 8 0.002504369 0.005711268 -0.000537553 3 6 0.002159816 -0.003869969 -0.005881248 4 8 -0.002416232 0.001718900 0.004806269 5 1 0.000003411 -0.000006956 -0.000009291 6 1 -0.000023226 0.000008713 0.000001117 7 1 0.000010034 -0.000002525 -0.000007415 8 1 0.000148012 -0.000140003 -0.000345053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005881248 RMS 0.002472720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007089278 RMS 0.001843796 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 112 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03435 0.09827 0.10296 0.15345 Eigenvalues --- 0.15969 0.16605 0.19211 0.23522 0.28041 Eigenvalues --- 0.33558 0.34756 0.34777 0.34866 0.36116 Eigenvalues --- 0.40182 0.921681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.08167875D-06 EMin= 2.05628088D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00343153 RMS(Int)= 0.00001028 Iteration 2 RMS(Cart)= 0.00001079 RMS(Int)= 0.00000529 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000529 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71214 0.00001 0.00000 -0.00016 -0.00016 2.71197 R2 2.05394 -0.00000 0.00000 0.00001 0.00001 2.05395 R3 2.06312 -0.00001 0.00000 -0.00004 -0.00004 2.06308 R4 2.06985 0.00000 0.00000 0.00003 0.00003 2.06988 R5 2.57429 -0.00015 0.00000 -0.00057 -0.00057 2.57372 R6 2.25138 -0.00004 0.00000 0.00003 0.00003 2.25141 R7 2.08787 0.00002 0.00000 0.00013 0.00013 2.08799 A1 1.85765 0.00002 0.00000 0.00034 0.00034 1.85799 A2 1.91925 -0.00000 0.00000 -0.00033 -0.00033 1.91892 A3 1.94099 0.00001 0.00000 0.00007 0.00007 1.94107 A4 1.91987 -0.00002 0.00000 0.00006 0.00006 1.91993 A5 1.90875 -0.00000 0.00000 0.00001 0.00001 1.90877 A6 1.91655 -0.00000 0.00000 -0.00013 -0.00013 1.91642 A7 2.00053 0.00010 0.00000 -0.00002 -0.00002 2.00051 A8 2.16114 -0.00010 0.00000 -0.00021 -0.00022 2.16092 A9 1.96847 0.00003 0.00000 -0.00008 -0.00010 1.96837 A10 2.15358 0.00008 0.00000 0.00026 0.00025 2.15382 D1 2.97228 -0.00001 0.00000 -0.00673 -0.00673 2.96555 D2 -1.23196 -0.00003 0.00000 -0.00664 -0.00664 -1.23860 D3 0.89480 -0.00002 0.00000 -0.00699 -0.00699 0.88781 D4 1.93731 0.00709 0.00000 0.00000 0.00000 1.93732 D5 -1.20093 0.00424 0.00000 0.00978 0.00978 -1.19115 D6 -3.13790 -0.00314 0.00000 0.01080 0.01080 -3.12709 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007742 0.001800 NO RMS Displacement 0.003429 0.001200 NO Predicted change in Energy=-4.039173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032691 -0.070153 0.110715 2 8 0 0.199439 0.554919 1.391743 3 6 0 1.316531 0.170632 2.069496 4 8 0 2.248676 0.884907 2.270338 5 1 0 -0.968484 0.183718 -0.227746 6 1 0 0.773641 0.316574 -0.591656 7 1 0 0.125470 -1.158961 0.185878 8 1 0 1.273332 -0.881635 2.403733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435114 0.000000 3 C 2.354367 1.361954 0.000000 4 O 3.238317 2.253928 1.191394 0.000000 5 H 1.086904 2.030907 3.240183 4.133063 0.000000 6 H 1.091737 2.078555 2.719882 3.269517 1.784679 7 H 1.095335 2.096895 2.595084 3.609761 1.780620 8 H 2.730499 2.059383 1.104919 2.022315 3.617375 6 7 8 6 H 0.000000 7 H 1.789382 0.000000 8 H 3.264621 2.512644 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.1455665 4.9985165 4.8947099 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9552209818 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000990 0.001323 -0.000086 Rot= 0.999999 0.000558 0.000329 0.000974 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124760962 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002398947 -0.003441626 0.001990408 2 8 0.002212067 0.005855071 -0.000315039 3 6 0.002705757 -0.004261184 -0.006939204 4 8 -0.002536946 0.001842531 0.005254703 5 1 -0.000000108 0.000000555 -0.000001065 6 1 -0.000000325 0.000000725 0.000000405 7 1 -0.000000320 0.000001512 0.000000027 8 1 0.000018822 0.000002417 0.000009765 ------------------------------------------------------------------- Cartesian Forces: Max 0.006939204 RMS 0.002676367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007386632 RMS 0.001917262 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 112 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.03D-06 DEPred=-4.04D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6243D-02 Trust test= 9.97D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03451 0.09828 0.10295 0.15344 Eigenvalues --- 0.15969 0.16606 0.19212 0.23504 0.28022 Eigenvalues --- 0.33561 0.34756 0.34777 0.34866 0.36109 Eigenvalues --- 0.40185 0.921801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05628036D-03 Quartic linear search produced a step of -0.00286. Iteration 1 RMS(Cart)= 0.00009105 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71197 0.00000 0.00000 -0.00000 -0.00000 2.71197 R2 2.05395 0.00000 -0.00000 0.00000 0.00000 2.05395 R3 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R4 2.06988 -0.00000 -0.00000 -0.00000 -0.00001 2.06988 R5 2.57372 0.00000 0.00000 -0.00001 -0.00001 2.57371 R6 2.25141 0.00001 -0.00000 0.00000 0.00000 2.25141 R7 2.08799 -0.00000 -0.00000 -0.00001 -0.00001 2.08799 A1 1.85799 0.00000 -0.00000 0.00001 0.00001 1.85799 A2 1.91892 -0.00000 0.00000 -0.00001 -0.00001 1.91890 A3 1.94107 -0.00000 -0.00000 0.00000 0.00000 1.94107 A4 1.91993 -0.00000 -0.00000 -0.00001 -0.00001 1.91992 A5 1.90877 -0.00000 -0.00000 0.00001 0.00001 1.90877 A6 1.91642 0.00000 0.00000 0.00000 0.00000 1.91642 A7 2.00051 0.00002 0.00000 0.00005 0.00005 2.00056 A8 2.16092 0.00001 0.00000 0.00002 0.00002 2.16094 A9 1.96837 0.00001 0.00000 0.00013 0.00013 1.96849 A10 2.15382 0.00002 -0.00000 -0.00015 -0.00015 2.15367 D1 2.96555 0.00000 0.00002 -0.00015 -0.00013 2.96543 D2 -1.23860 0.00000 0.00002 -0.00016 -0.00014 -1.23874 D3 0.88781 -0.00000 0.00002 -0.00016 -0.00014 0.88767 D4 1.93732 0.00739 -0.00000 0.00000 -0.00000 1.93732 D5 -1.19115 0.00406 -0.00003 -0.00001 -0.00003 -1.19118 D6 -3.12709 -0.00368 -0.00003 -0.00001 -0.00004 -3.12713 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000271 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-3.008869D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4351 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.362 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4548 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9458 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2148 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0036 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3642 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8026 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6206 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8114 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7791 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.405 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.9137 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -70.9668 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 50.8676 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 111.0 -DE/DX = 0.0074 ! ! D5 D(1,2,3,8) -68.2478 -DE/DX = 0.0041 ! ! D6 D(2,3,4,8) -179.1692 -DE/DX = -0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414253 RMS(Int)= 0.00216717 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00216712 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216712 Iteration 1 RMS(Cart)= 0.00146862 RMS(Int)= 0.00076849 Iteration 2 RMS(Cart)= 0.00052074 RMS(Int)= 0.00085191 Iteration 3 RMS(Cart)= 0.00018466 RMS(Int)= 0.00091575 Iteration 4 RMS(Cart)= 0.00006548 RMS(Int)= 0.00094169 Iteration 5 RMS(Cart)= 0.00002322 RMS(Int)= 0.00095126 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095470 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095593 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095636 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031996 -0.070788 0.110661 2 8 0 0.202056 0.557149 1.389852 3 6 0 1.318571 0.171105 2.067550 4 8 0 2.245999 0.888041 2.280419 5 1 0 -0.968746 0.185297 -0.227415 6 1 0 0.773391 0.311790 -0.593511 7 1 0 0.121483 -1.159673 0.188603 8 1 0 1.276547 -0.882921 2.396341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435115 0.000000 3 C 2.354400 1.361951 0.000000 4 O 3.244843 2.253953 1.191399 0.000000 5 H 1.086904 2.030913 3.240199 4.137350 0.000000 6 H 1.091737 2.078546 2.719974 3.280261 1.784676 7 H 1.095333 2.096896 2.595079 3.616960 1.780622 8 H 2.726315 2.059454 1.104916 2.022271 3.614765 6 7 8 6 H 0.000000 7 H 1.789383 0.000000 8 H 3.258790 2.506965 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.3920229 4.9836422 4.8866186 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9340790367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005335 0.002105 -0.000430 Rot= 1.000000 -0.000231 0.000862 -0.000372 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124959880 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002487922 -0.003499596 0.002051583 2 8 0.002601491 0.005829557 -0.000567238 3 6 0.002274969 -0.003928446 -0.006102679 4 8 -0.002526299 0.001731873 0.004976307 5 1 0.000003481 -0.000006640 -0.000009108 6 1 -0.000023964 0.000008246 0.000000461 7 1 0.000009812 -0.000001029 -0.000006508 8 1 0.000148432 -0.000133963 -0.000342817 ------------------------------------------------------------------- Cartesian Forces: Max 0.006102679 RMS 0.002548477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007324123 RMS 0.001904629 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 113 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03451 0.09828 0.10295 0.15344 Eigenvalues --- 0.15969 0.16606 0.19212 0.23504 0.28022 Eigenvalues --- 0.33561 0.34756 0.34777 0.34866 0.36109 Eigenvalues --- 0.40185 0.921801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.91467403D-06 EMin= 2.05627983D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00335338 RMS(Int)= 0.00000990 Iteration 2 RMS(Cart)= 0.00001048 RMS(Int)= 0.00000515 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000515 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71197 0.00001 0.00000 -0.00016 -0.00016 2.71181 R2 2.05395 -0.00000 0.00000 0.00001 0.00001 2.05396 R3 2.06308 -0.00001 0.00000 -0.00004 -0.00004 2.06305 R4 2.06988 0.00000 0.00000 0.00002 0.00002 2.06990 R5 2.57371 -0.00016 0.00000 -0.00059 -0.00059 2.57312 R6 2.25142 -0.00004 0.00000 0.00004 0.00004 2.25146 R7 2.08799 0.00002 0.00000 0.00012 0.00012 2.08811 A1 1.85799 0.00001 0.00000 0.00034 0.00034 1.85833 A2 1.91890 -0.00000 0.00000 -0.00032 -0.00032 1.91858 A3 1.94107 0.00001 0.00000 0.00006 0.00006 1.94113 A4 1.91992 -0.00002 0.00000 0.00005 0.00005 1.91997 A5 1.90877 -0.00000 0.00000 0.00002 0.00002 1.90879 A6 1.91642 -0.00000 0.00000 -0.00013 -0.00013 1.91629 A7 2.00055 0.00010 0.00000 0.00007 0.00007 2.00062 A8 2.16095 -0.00010 0.00000 -0.00021 -0.00022 2.16073 A9 1.96848 0.00003 0.00000 -0.00009 -0.00010 1.96838 A10 2.15374 0.00009 0.00000 0.00025 0.00024 2.15398 D1 2.96543 -0.00001 0.00000 -0.00667 -0.00667 2.95876 D2 -1.23874 -0.00003 0.00000 -0.00659 -0.00659 -1.24533 D3 0.88767 -0.00002 0.00000 -0.00693 -0.00693 0.88074 D4 1.95477 0.00732 0.00000 0.00000 0.00000 1.95477 D5 -1.18159 0.00437 0.00000 0.00965 0.00965 -1.17194 D6 -3.13581 -0.00327 0.00000 0.01066 0.01066 -3.12516 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.007505 0.001800 NO RMS Displacement 0.003351 0.001200 NO Predicted change in Energy=-3.955683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032480 -0.070526 0.111163 2 8 0 0.203246 0.560413 1.388686 3 6 0 1.316962 0.172007 2.069009 4 8 0 2.246826 0.886072 2.281008 5 1 0 -0.969208 0.182727 -0.226256 6 1 0 0.772248 0.312119 -0.594649 7 1 0 0.124425 -1.159069 0.191171 8 1 0 1.274319 -0.883742 2.392369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435030 0.000000 3 C 2.354120 1.361639 0.000000 4 O 3.244478 2.253555 1.191420 0.000000 5 H 1.086907 2.031092 3.239588 4.138109 0.000000 6 H 1.091717 2.078228 2.722392 3.282257 1.784692 7 H 1.095344 2.096872 2.592331 3.613116 1.780644 8 H 2.721652 2.059164 1.104982 2.022476 3.609428 6 7 8 6 H 0.000000 7 H 1.789296 0.000000 8 H 3.256446 2.498667 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.3987811 4.9850228 4.8881506 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9473495842 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001039 0.001286 -0.000109 Rot= 0.999999 0.000546 0.000332 0.000955 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124963826 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002499733 -0.003519313 0.002071093 2 8 0.002303668 0.005970899 -0.000351717 3 6 0.002825691 -0.004305254 -0.007147229 4 8 -0.002647948 0.001848483 0.005418397 5 1 -0.000000140 0.000000553 -0.000001029 6 1 -0.000000352 0.000000742 0.000000389 7 1 -0.000000345 0.000001475 -0.000000013 8 1 0.000019158 0.000002415 0.000010108 ------------------------------------------------------------------- Cartesian Forces: Max 0.007147229 RMS 0.002749216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007615326 RMS 0.001976649 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 113 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.95D-06 DEPred=-3.96D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5588D-02 Trust test= 9.98D-01 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.03467 0.09830 0.10294 0.15343 Eigenvalues --- 0.15969 0.16606 0.19213 0.23484 0.28001 Eigenvalues --- 0.33563 0.34755 0.34777 0.34866 0.36102 Eigenvalues --- 0.40189 0.921921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05603740D-03 Quartic linear search produced a step of -0.00274. Iteration 1 RMS(Cart)= 0.00009691 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71181 0.00000 0.00000 -0.00000 -0.00000 2.71181 R2 2.05396 0.00000 -0.00000 0.00000 0.00000 2.05396 R3 2.06305 -0.00000 0.00000 -0.00000 -0.00000 2.06304 R4 2.06990 -0.00000 -0.00000 -0.00000 -0.00001 2.06990 R5 2.57312 0.00000 0.00000 -0.00001 -0.00001 2.57312 R6 2.25146 0.00001 -0.00000 0.00000 0.00000 2.25146 R7 2.08811 -0.00000 -0.00000 -0.00001 -0.00001 2.08810 A1 1.85833 0.00000 -0.00000 0.00001 0.00001 1.85834 A2 1.91858 -0.00000 0.00000 -0.00001 -0.00001 1.91857 A3 1.94113 -0.00000 -0.00000 0.00000 0.00000 1.94113 A4 1.91997 -0.00000 -0.00000 -0.00001 -0.00001 1.91996 A5 1.90879 -0.00000 -0.00000 0.00001 0.00001 1.90879 A6 1.91629 0.00000 0.00000 0.00000 0.00000 1.91630 A7 2.00062 0.00002 -0.00000 0.00005 0.00005 2.00067 A8 2.16073 0.00001 0.00000 0.00002 0.00002 2.16075 A9 1.96838 0.00001 0.00000 0.00013 0.00013 1.96851 A10 2.15398 0.00003 -0.00000 -0.00015 -0.00015 2.15382 D1 2.95876 0.00000 0.00002 -0.00016 -0.00014 2.95861 D2 -1.24533 0.00000 0.00002 -0.00017 -0.00016 -1.24549 D3 0.88074 -0.00000 0.00002 -0.00018 -0.00016 0.88058 D4 1.95477 0.00762 -0.00000 0.00000 -0.00000 1.95477 D5 -1.17194 0.00418 -0.00003 -0.00001 -0.00003 -1.17198 D6 -3.12516 -0.00379 -0.00003 -0.00001 -0.00004 -3.12520 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-3.114422D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3616 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4746 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9266 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2184 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.006 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3655 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7956 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6272 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8007 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7796 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4139 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.5242 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -71.3523 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 50.4625 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 112.0 -DE/DX = 0.0076 ! ! D5 D(1,2,3,8) -67.1475 -DE/DX = 0.0042 ! ! D6 D(2,3,4,8) -179.0583 -DE/DX = -0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414239 RMS(Int)= 0.00216723 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00216718 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216718 Iteration 1 RMS(Cart)= 0.00146864 RMS(Int)= 0.00076856 Iteration 2 RMS(Cart)= 0.00052078 RMS(Int)= 0.00085198 Iteration 3 RMS(Cart)= 0.00018468 RMS(Int)= 0.00091584 Iteration 4 RMS(Cart)= 0.00006549 RMS(Int)= 0.00094178 Iteration 5 RMS(Cart)= 0.00002323 RMS(Int)= 0.00095136 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095479 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095602 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095645 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031785 -0.071156 0.111112 2 8 0 0.205883 0.562631 1.386775 3 6 0 1.319013 0.172487 2.067056 4 8 0 2.244085 0.889108 2.291084 5 1 0 -0.969476 0.184304 -0.225911 6 1 0 0.771971 0.307342 -0.596497 7 1 0 0.120458 -1.159760 0.193901 8 1 0 1.277577 -0.884956 2.384979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435030 0.000000 3 C 2.354152 1.361636 0.000000 4 O 3.250947 2.253582 1.191425 0.000000 5 H 1.086908 2.031097 3.239601 4.142341 0.000000 6 H 1.091717 2.078220 2.722491 3.292977 1.784688 7 H 1.095342 2.096873 2.592320 3.620197 1.780647 8 H 2.717487 2.059235 1.104978 2.022438 3.606842 6 7 8 6 H 0.000000 7 H 1.789297 0.000000 8 H 3.250602 2.493043 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.6481120 4.9707166 4.8797490 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9265008131 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005339 0.002090 -0.000457 Rot= 1.000000 -0.000226 0.000868 -0.000357 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125168809 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002586075 -0.003570584 0.002126685 2 8 0.002694667 0.005931862 -0.000598292 3 6 0.002387490 -0.003972855 -0.006307678 4 8 -0.002633418 0.001737850 0.005134515 5 1 0.000003494 -0.000006409 -0.000008989 6 1 -0.000024624 0.000007710 -0.000000130 7 1 0.000009539 0.000000451 -0.000005610 8 1 0.000148927 -0.000128025 -0.000340502 ------------------------------------------------------------------- Cartesian Forces: Max 0.006307678 RMS 0.002618126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007543470 RMS 0.001961460 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 114 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00206 0.03466 0.09830 0.10294 0.15343 Eigenvalues --- 0.15969 0.16606 0.19213 0.23484 0.28001 Eigenvalues --- 0.33563 0.34755 0.34777 0.34866 0.36102 Eigenvalues --- 0.40189 0.921921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.75097522D-06 EMin= 2.05603630D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326825 RMS(Int)= 0.00000954 Iteration 2 RMS(Cart)= 0.00001013 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71181 0.00001 0.00000 -0.00016 -0.00016 2.71166 R2 2.05396 -0.00000 0.00000 0.00001 0.00001 2.05396 R3 2.06305 -0.00001 0.00000 -0.00004 -0.00004 2.06300 R4 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 R5 2.57312 -0.00016 0.00000 -0.00060 -0.00060 2.57251 R6 2.25147 -0.00003 0.00000 0.00004 0.00004 2.25151 R7 2.08811 0.00002 0.00000 0.00012 0.00012 2.08823 A1 1.85834 0.00001 0.00000 0.00034 0.00034 1.85868 A2 1.91857 0.00000 0.00000 -0.00031 -0.00031 1.91825 A3 1.94113 0.00001 0.00000 0.00005 0.00005 1.94118 A4 1.91996 -0.00002 0.00000 0.00004 0.00004 1.92000 A5 1.90879 -0.00000 0.00000 0.00002 0.00002 1.90882 A6 1.91630 -0.00000 0.00000 -0.00012 -0.00012 1.91618 A7 2.00067 0.00011 0.00000 0.00015 0.00015 2.00082 A8 2.16077 -0.00010 0.00000 -0.00021 -0.00023 2.16054 A9 1.96849 0.00003 0.00000 -0.00009 -0.00011 1.96838 A10 2.15391 0.00010 0.00000 0.00025 0.00023 2.15414 D1 2.95861 -0.00001 0.00000 -0.00658 -0.00658 2.95203 D2 -1.24549 -0.00003 0.00000 -0.00651 -0.00651 -1.25200 D3 0.88058 -0.00002 0.00000 -0.00684 -0.00684 0.87374 D4 1.97222 0.00754 0.00000 0.00000 0.00000 1.97222 D5 -1.16239 0.00449 0.00000 0.00952 0.00952 -1.15287 D6 -3.13388 -0.00338 0.00000 0.01051 0.01052 -3.12336 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.007281 0.001800 NO RMS Displacement 0.003266 0.001200 NO Predicted change in Energy=-3.873880D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032257 -0.070909 0.111575 2 8 0 0.207120 0.565787 1.385591 3 6 0 1.317425 0.173355 2.068527 4 8 0 2.244874 0.887199 2.291717 5 1 0 -0.969936 0.181819 -0.224748 6 1 0 0.770827 0.307633 -0.597662 7 1 0 0.123312 -1.159168 0.196374 8 1 0 1.275417 -0.885717 2.381126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434948 0.000000 3 C 2.353929 1.361316 0.000000 4 O 3.250640 2.253177 1.191448 0.000000 5 H 1.086911 2.031277 3.239013 4.143086 0.000000 6 H 1.091695 2.077909 2.724952 3.295030 1.784699 7 H 1.095350 2.096839 2.589687 3.616505 1.780669 8 H 2.712972 2.058934 1.105041 2.022640 3.601641 6 7 8 6 H 0.000000 7 H 1.789211 0.000000 8 H 3.248365 2.485007 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.6567670 4.9720002 4.8810875 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9393415543 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001083 0.001246 -0.000129 Rot= 0.999999 0.000533 0.000335 0.000933 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125172674 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002596657 -0.003588437 0.002148653 2 8 0.002391592 0.006071228 -0.000389585 3 6 0.002942537 -0.004335837 -0.007339126 4 8 -0.002755972 0.001847749 0.005570298 5 1 -0.000000120 0.000000642 -0.000000880 6 1 -0.000000434 0.000000824 0.000000276 7 1 -0.000000345 0.000001432 -0.000000118 8 1 0.000019399 0.000002398 0.000010481 ------------------------------------------------------------------- Cartesian Forces: Max 0.007339126 RMS 0.002816074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007828647 RMS 0.002032048 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 114 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.87D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4865D-02 Trust test= 9.98D-01 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03484 0.09831 0.10293 0.15341 Eigenvalues --- 0.15970 0.16606 0.19214 0.23464 0.27979 Eigenvalues --- 0.33565 0.34755 0.34776 0.34866 0.36095 Eigenvalues --- 0.40193 0.922031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05485650D-03 Quartic linear search produced a step of -0.00260. Iteration 1 RMS(Cart)= 0.00011610 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71166 0.00000 0.00000 -0.00000 -0.00000 2.71166 R2 2.05396 0.00000 -0.00000 0.00000 0.00000 2.05396 R3 2.06300 -0.00000 0.00000 -0.00000 -0.00000 2.06300 R4 2.06991 -0.00000 -0.00000 -0.00001 -0.00001 2.06991 R5 2.57251 0.00000 0.00000 -0.00001 -0.00001 2.57251 R6 2.25151 0.00001 -0.00000 0.00000 0.00000 2.25151 R7 2.08823 -0.00000 -0.00000 -0.00001 -0.00001 2.08822 A1 1.85868 0.00000 -0.00000 0.00001 0.00000 1.85868 A2 1.91825 -0.00000 0.00000 -0.00001 -0.00001 1.91824 A3 1.94118 -0.00000 -0.00000 0.00001 0.00001 1.94118 A4 1.92000 -0.00000 -0.00000 -0.00001 -0.00001 1.91999 A5 1.90882 -0.00000 -0.00000 0.00001 0.00001 1.90882 A6 1.91618 0.00000 0.00000 0.00000 0.00000 1.91618 A7 2.00082 0.00002 -0.00000 0.00004 0.00004 2.00086 A8 2.16054 0.00002 0.00000 0.00002 0.00002 2.16056 A9 1.96838 0.00000 0.00000 0.00013 0.00013 1.96851 A10 2.15414 0.00003 -0.00000 -0.00016 -0.00016 2.15398 D1 2.95203 0.00000 0.00002 -0.00021 -0.00019 2.95184 D2 -1.25200 -0.00000 0.00002 -0.00022 -0.00021 -1.25220 D3 0.87374 -0.00000 0.00002 -0.00022 -0.00021 0.87353 D4 1.97222 0.00783 -0.00000 0.00000 -0.00000 1.97222 D5 -1.15287 0.00430 -0.00002 -0.00001 -0.00004 -1.15290 D6 -3.12336 -0.00390 -0.00003 -0.00001 -0.00004 -3.12341 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.211180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3613 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.4943 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.9078 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2212 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.008 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3671 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6385 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7899 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7799 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.423 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 169.1387 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -71.7341 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 50.0615 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 113.0 -DE/DX = 0.0078 ! ! D5 D(1,2,3,8) -66.0545 -DE/DX = 0.0043 ! ! D6 D(2,3,4,8) -178.9555 -DE/DX = -0.0039 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414219 RMS(Int)= 0.00216729 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00216724 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216724 Iteration 1 RMS(Cart)= 0.00146865 RMS(Int)= 0.00076862 Iteration 2 RMS(Cart)= 0.00052081 RMS(Int)= 0.00085205 Iteration 3 RMS(Cart)= 0.00018470 RMS(Int)= 0.00091592 Iteration 4 RMS(Cart)= 0.00006551 RMS(Int)= 0.00094188 Iteration 5 RMS(Cart)= 0.00002323 RMS(Int)= 0.00095145 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095489 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095612 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095655 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031567 -0.071532 0.111527 2 8 0 0.209784 0.568004 1.383654 3 6 0 1.319486 0.173841 2.066567 4 8 0 2.242075 0.890126 2.301785 5 1 0 -0.970214 0.183380 -0.224379 6 1 0 0.770513 0.302873 -0.599514 7 1 0 0.119385 -1.159835 0.199110 8 1 0 1.278700 -0.886859 2.373750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434948 0.000000 3 C 2.353960 1.361313 0.000000 4 O 3.257048 2.253204 1.191453 0.000000 5 H 1.086911 2.031281 3.239020 4.147263 0.000000 6 H 1.091696 2.077900 2.725070 3.305737 1.784694 7 H 1.095348 2.096842 2.589658 3.623450 1.780673 8 H 2.708829 2.059004 1.105038 2.022608 3.599069 6 7 8 6 H 0.000000 7 H 1.789212 0.000000 8 H 3.242533 2.479433 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.9089112 4.9583272 4.8723220 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9188023204 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005347 0.002078 -0.000489 Rot= 1.000000 -0.000219 0.000874 -0.000338 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125383307 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002680554 -0.003632523 0.002198353 2 8 0.002783812 0.006018592 -0.000630623 3 6 0.002497215 -0.004003752 -0.006496166 4 8 -0.002737439 0.001737148 0.005280853 5 1 0.000003434 -0.000006287 -0.000008966 6 1 -0.000025193 0.000007097 -0.000000622 7 1 0.000009215 0.000001916 -0.000004697 8 1 0.000149509 -0.000122191 -0.000338131 ------------------------------------------------------------------- Cartesian Forces: Max 0.006496166 RMS 0.002681741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007747402 RMS 0.002014307 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 115 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03484 0.09831 0.10293 0.15342 Eigenvalues --- 0.15970 0.16605 0.19214 0.23464 0.27979 Eigenvalues --- 0.33565 0.34755 0.34776 0.34866 0.36095 Eigenvalues --- 0.40193 0.922031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.59090927D-06 EMin= 2.05485508D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00318390 RMS(Int)= 0.00000918 Iteration 2 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71166 0.00002 0.00000 -0.00015 -0.00015 2.71151 R2 2.05396 -0.00000 0.00000 0.00001 0.00001 2.05397 R3 2.06301 -0.00001 0.00000 -0.00004 -0.00004 2.06296 R4 2.06991 -0.00000 0.00000 0.00001 0.00001 2.06991 R5 2.57251 -0.00016 0.00000 -0.00062 -0.00062 2.57189 R6 2.25152 -0.00003 0.00000 0.00005 0.00005 2.25157 R7 2.08822 0.00002 0.00000 0.00011 0.00011 2.08833 A1 1.85868 0.00001 0.00000 0.00034 0.00034 1.85902 A2 1.91824 0.00000 0.00000 -0.00031 -0.00031 1.91793 A3 1.94118 0.00000 0.00000 0.00003 0.00003 1.94122 A4 1.91999 -0.00002 0.00000 0.00004 0.00004 1.92003 A5 1.90882 -0.00000 0.00000 0.00003 0.00003 1.90885 A6 1.91618 -0.00000 0.00000 -0.00011 -0.00011 1.91607 A7 2.00086 0.00011 0.00000 0.00023 0.00023 2.00109 A8 2.16058 -0.00010 0.00000 -0.00022 -0.00023 2.16035 A9 1.96849 0.00002 0.00000 -0.00009 -0.00011 1.96838 A10 2.15408 0.00010 0.00000 0.00024 0.00023 2.15430 D1 2.95184 -0.00001 0.00000 -0.00650 -0.00650 2.94534 D2 -1.25220 -0.00003 0.00000 -0.00643 -0.00643 -1.25863 D3 0.87353 -0.00002 0.00000 -0.00675 -0.00675 0.86678 D4 1.98967 0.00775 0.00000 0.00000 0.00000 1.98968 D5 -1.14331 0.00459 0.00000 0.00939 0.00939 -1.13392 D6 -3.13209 -0.00348 0.00000 0.01037 0.01038 -3.12171 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.007058 0.001800 NO RMS Displacement 0.003181 0.001200 NO Predicted change in Energy=-3.793918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032026 -0.071298 0.111953 2 8 0 0.211067 0.571054 1.382454 3 6 0 1.317920 0.174677 2.068050 4 8 0 2.242824 0.888279 2.302458 5 1 0 -0.970671 0.180980 -0.223215 6 1 0 0.769369 0.303129 -0.600704 7 1 0 0.122152 -1.159258 0.201488 8 1 0 1.276610 -0.887562 2.370016 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434868 0.000000 3 C 2.353793 1.360985 0.000000 4 O 3.256797 2.252793 1.191479 0.000000 5 H 1.086915 2.031461 3.238454 4.147993 0.000000 6 H 1.091673 2.077596 2.727573 3.307842 1.784701 7 H 1.095351 2.096799 2.587141 3.619907 1.780694 8 H 2.704464 2.058694 1.105099 2.022807 3.594009 6 7 8 6 H 0.000000 7 H 1.789127 0.000000 8 H 3.240404 2.471660 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.9194292 4.9595210 4.8734703 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9312132528 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001125 0.001206 -0.000149 Rot= 0.999999 0.000520 0.000338 0.000912 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125387093 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002689897 -0.003648643 0.002222728 2 8 0.002475850 0.006156083 -0.000428580 3 6 0.003056260 -0.004353206 -0.007514543 4 8 -0.002860845 0.001840532 0.005710357 5 1 -0.000000153 0.000000637 -0.000000825 6 1 -0.000000468 0.000000834 0.000000253 7 1 -0.000000369 0.000001386 -0.000000152 8 1 0.000019621 0.000002377 0.000010761 ------------------------------------------------------------------- Cartesian Forces: Max 0.007514543 RMS 0.002876918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008026691 RMS 0.002083485 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 115 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.79D-06 DEPred=-3.79D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4150D-02 Trust test= 9.98D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03501 0.09832 0.10292 0.15340 Eigenvalues --- 0.15970 0.16605 0.19216 0.23443 0.27957 Eigenvalues --- 0.33567 0.34755 0.34776 0.34866 0.36087 Eigenvalues --- 0.40197 0.922141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05341008D-03 Quartic linear search produced a step of -0.00245. Iteration 1 RMS(Cart)= 0.00012228 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 0.00000 0.00000 -0.00000 -0.00000 2.71151 R2 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R3 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R4 2.06991 -0.00000 -0.00000 -0.00001 -0.00001 2.06991 R5 2.57189 0.00000 0.00000 -0.00001 -0.00001 2.57188 R6 2.25157 0.00001 -0.00000 0.00000 0.00000 2.25157 R7 2.08833 -0.00000 -0.00000 -0.00001 -0.00001 2.08833 A1 1.85902 0.00000 -0.00000 0.00001 0.00000 1.85902 A2 1.91793 -0.00000 0.00000 -0.00001 -0.00001 1.91792 A3 1.94122 -0.00000 -0.00000 0.00001 0.00001 1.94122 A4 1.92003 -0.00000 -0.00000 -0.00001 -0.00001 1.92002 A5 1.90885 -0.00000 -0.00000 0.00001 0.00001 1.90886 A6 1.91607 0.00000 0.00000 0.00000 0.00000 1.91608 A7 2.00109 0.00001 -0.00000 0.00004 0.00004 2.00114 A8 2.16035 0.00002 0.00000 0.00002 0.00002 2.16037 A9 1.96838 0.00000 0.00000 0.00014 0.00014 1.96852 A10 2.15430 0.00004 -0.00000 -0.00016 -0.00016 2.15414 D1 2.94534 0.00000 0.00002 -0.00022 -0.00021 2.94513 D2 -1.25863 -0.00000 0.00002 -0.00024 -0.00022 -1.25885 D3 0.86678 -0.00000 0.00002 -0.00024 -0.00022 0.86656 D4 1.98968 0.00803 -0.00000 0.00000 -0.00000 1.98968 D5 -1.13392 0.00441 -0.00002 -0.00001 -0.00003 -1.13396 D6 -3.12171 -0.00399 -0.00003 -0.00002 -0.00004 -3.12175 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000326 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-3.302733D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0954 -DE/DX = 0.0 ! ! R5 R(2,3) 1.361 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5137 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8895 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2236 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0096 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3689 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7829 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6542 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.779 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.78 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4325 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 168.7554 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -72.1142 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 49.6628 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 114.0 -DE/DX = 0.008 ! ! D5 D(1,2,3,8) -64.969 -DE/DX = 0.0044 ! ! D6 D(2,3,4,8) -178.861 -DE/DX = -0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414192 RMS(Int)= 0.00216736 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00216730 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216730 Iteration 1 RMS(Cart)= 0.00146864 RMS(Int)= 0.00076869 Iteration 2 RMS(Cart)= 0.00052084 RMS(Int)= 0.00085213 Iteration 3 RMS(Cart)= 0.00018472 RMS(Int)= 0.00091601 Iteration 4 RMS(Cart)= 0.00006552 RMS(Int)= 0.00094197 Iteration 5 RMS(Cart)= 0.00002324 RMS(Int)= 0.00095155 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095499 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095622 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095665 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031337 -0.071916 0.111908 2 8 0 0.213751 0.573260 1.380498 3 6 0 1.319993 0.175170 2.066082 4 8 0 2.239958 0.891108 2.312517 5 1 0 -0.970953 0.182540 -0.222831 6 1 0 0.769029 0.298374 -0.602548 7 1 0 0.118245 -1.159902 0.204229 8 1 0 1.279937 -0.888635 2.362645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434868 0.000000 3 C 2.353823 1.360982 0.000000 4 O 3.263143 2.252821 1.191484 0.000000 5 H 1.086915 2.031465 3.238458 4.152109 0.000000 6 H 1.091674 2.077587 2.727697 3.318519 1.784696 7 H 1.095349 2.096803 2.587105 3.626732 1.780698 8 H 2.700343 2.058763 1.105095 2.022780 3.591464 6 7 8 6 H 0.000000 7 H 1.789128 0.000000 8 H 3.234562 2.466146 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.1743634 4.9465379 4.8642867 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9109791862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005349 0.002063 -0.000517 Rot= 1.000000 -0.000214 0.000879 -0.000324 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125602962 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002770817 -0.003686338 0.002266839 2 8 0.002868676 0.006090787 -0.000664048 3 6 0.002603734 -0.004022166 -0.006668615 4 8 -0.002838231 0.001730288 0.005415366 5 1 0.000003437 -0.000006036 -0.000008775 6 1 -0.000025800 0.000006584 -0.000001260 7 1 0.000008907 0.000003358 -0.000003945 8 1 0.000150093 -0.000116478 -0.000335563 ------------------------------------------------------------------- Cartesian Forces: Max 0.006668615 RMS 0.002739571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007936031 RMS 0.002063198 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 116 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03501 0.09832 0.10292 0.15341 Eigenvalues --- 0.15970 0.16605 0.19216 0.23443 0.27957 Eigenvalues --- 0.33567 0.34755 0.34776 0.34866 0.36087 Eigenvalues --- 0.40198 0.922141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.43492986D-06 EMin= 2.05340860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311533 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000954 RMS(Int)= 0.00000475 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000475 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 0.00002 0.00000 -0.00015 -0.00015 2.71136 R2 2.05397 -0.00000 0.00000 0.00001 0.00001 2.05398 R3 2.06296 -0.00001 0.00000 -0.00004 -0.00004 2.06292 R4 2.06991 -0.00000 0.00000 -0.00000 -0.00000 2.06991 R5 2.57188 -0.00017 0.00000 -0.00063 -0.00063 2.57125 R6 2.25158 -0.00003 0.00000 0.00005 0.00005 2.25163 R7 2.08833 0.00002 0.00000 0.00011 0.00011 2.08844 A1 1.85902 0.00001 0.00000 0.00033 0.00033 1.85935 A2 1.91792 0.00001 0.00000 -0.00030 -0.00030 1.91762 A3 1.94123 0.00000 0.00000 0.00003 0.00003 1.94125 A4 1.92002 -0.00002 0.00000 0.00003 0.00003 1.92005 A5 1.90886 -0.00000 0.00000 0.00003 0.00003 1.90889 A6 1.91608 -0.00000 0.00000 -0.00010 -0.00010 1.91597 A7 2.00114 0.00012 0.00000 0.00031 0.00031 2.00144 A8 2.16039 -0.00010 0.00000 -0.00023 -0.00024 2.16016 A9 1.96849 0.00002 0.00000 -0.00009 -0.00011 1.96839 A10 2.15425 0.00011 0.00000 0.00023 0.00022 2.15447 D1 2.94513 -0.00001 0.00000 -0.00646 -0.00646 2.93867 D2 -1.25885 -0.00003 0.00000 -0.00640 -0.00640 -1.26525 D3 0.86656 -0.00002 0.00000 -0.00672 -0.00672 0.85984 D4 2.00713 0.00794 0.00000 0.00000 0.00000 2.00713 D5 -1.12437 0.00470 0.00000 0.00926 0.00926 -1.11511 D6 -3.13044 -0.00358 0.00000 0.01023 0.01023 -3.12020 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.006802 0.001800 NO RMS Displacement 0.003113 0.001200 NO Predicted change in Energy=-3.716017D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031789 -0.071694 0.112296 2 8 0 0.215086 0.576219 1.379273 3 6 0 1.318446 0.175971 2.067577 4 8 0 2.240678 0.889305 2.313225 5 1 0 -0.971415 0.180204 -0.221652 6 1 0 0.767868 0.298611 -0.603779 7 1 0 0.120955 -1.159335 0.206513 8 1 0 1.277891 -0.889282 2.359046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434790 0.000000 3 C 2.353710 1.360648 0.000000 4 O 3.262944 2.252402 1.191512 0.000000 5 H 1.086918 2.031643 3.237909 4.152827 0.000000 6 H 1.091651 2.077289 2.730261 3.320693 1.784698 7 H 1.095349 2.096753 2.584683 3.623312 1.780719 8 H 2.696128 2.058446 1.105153 2.022976 3.586527 6 7 8 6 H 0.000000 7 H 1.789044 0.000000 8 H 3.232576 2.458623 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.1866687 4.9476507 4.8652540 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9229786894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001171 0.001172 -0.000173 Rot= 0.999999 0.000510 0.000341 0.000897 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125606671 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002779526 -0.003699866 0.002293098 2 8 0.002556436 0.006225702 -0.000468627 3 6 0.003166771 -0.004357812 -0.007673337 4 8 -0.002962412 0.001827118 0.005838577 5 1 -0.000000294 0.000000439 -0.000000982 6 1 -0.000000398 0.000000713 0.000000427 7 1 -0.000000435 0.000001340 -0.000000043 8 1 0.000019859 0.000002366 0.000010886 ------------------------------------------------------------------- Cartesian Forces: Max 0.007673337 RMS 0.002931796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008209588 RMS 0.002130994 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 116 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.72D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3594D-02 Trust test= 9.98D-01 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03516 0.09834 0.10291 0.15340 Eigenvalues --- 0.15970 0.16606 0.19217 0.23421 0.27935 Eigenvalues --- 0.33569 0.34754 0.34776 0.34866 0.36080 Eigenvalues --- 0.40202 0.922251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05305895D-03 Quartic linear search produced a step of -0.00228. Iteration 1 RMS(Cart)= 0.00010156 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71136 0.00000 0.00000 -0.00000 0.00000 2.71136 R2 2.05398 0.00000 -0.00000 0.00000 0.00000 2.05398 R3 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R4 2.06991 -0.00000 0.00000 -0.00000 -0.00000 2.06990 R5 2.57125 0.00000 0.00000 -0.00001 -0.00000 2.57125 R6 2.25163 0.00000 -0.00000 0.00000 0.00000 2.25163 R7 2.08844 -0.00000 -0.00000 -0.00001 -0.00001 2.08843 A1 1.85935 0.00000 -0.00000 0.00001 0.00001 1.85936 A2 1.91762 -0.00000 0.00000 -0.00001 -0.00001 1.91761 A3 1.94125 -0.00000 -0.00000 0.00000 0.00000 1.94126 A4 1.92005 -0.00000 -0.00000 -0.00001 -0.00001 1.92004 A5 1.90889 -0.00000 -0.00000 0.00001 0.00001 1.90889 A6 1.91597 0.00000 0.00000 0.00000 0.00000 1.91598 A7 2.00144 0.00001 -0.00000 0.00004 0.00004 2.00149 A8 2.16016 0.00002 0.00000 0.00002 0.00002 2.16018 A9 1.96839 0.00000 0.00000 0.00014 0.00014 1.96852 A10 2.15447 0.00005 -0.00000 -0.00016 -0.00016 2.15431 D1 2.93867 0.00000 0.00001 -0.00017 -0.00016 2.93851 D2 -1.26525 0.00000 0.00001 -0.00019 -0.00017 -1.26542 D3 0.85984 -0.00000 0.00002 -0.00019 -0.00017 0.85967 D4 2.00713 0.00821 -0.00000 0.00000 -0.00000 2.00713 D5 -1.11511 0.00451 -0.00002 -0.00001 -0.00003 -1.11513 D6 -3.12020 -0.00409 -0.00002 -0.00001 -0.00003 -3.12024 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000294 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.382635D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4348 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0917 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5329 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8716 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2256 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0107 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3711 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7771 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6743 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7678 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7802 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4422 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 168.3733 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -72.4936 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 49.2653 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 115.0 -DE/DX = 0.0082 ! ! D5 D(1,2,3,8) -63.8909 -DE/DX = 0.0045 ! ! D6 D(2,3,4,8) -178.7745 -DE/DX = -0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414159 RMS(Int)= 0.00216742 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00216737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216737 Iteration 1 RMS(Cart)= 0.00146860 RMS(Int)= 0.00076876 Iteration 2 RMS(Cart)= 0.00052086 RMS(Int)= 0.00085221 Iteration 3 RMS(Cart)= 0.00018474 RMS(Int)= 0.00091611 Iteration 4 RMS(Cart)= 0.00006553 RMS(Int)= 0.00094207 Iteration 5 RMS(Cart)= 0.00002324 RMS(Int)= 0.00095165 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095510 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095632 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095676 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031097 -0.072309 0.112257 2 8 0 0.217778 0.578398 1.377309 3 6 0 1.320532 0.176474 2.065601 4 8 0 2.237730 0.892060 2.323277 5 1 0 -0.971692 0.181790 -0.221273 6 1 0 0.767525 0.293841 -0.605593 7 1 0 0.117028 -1.159963 0.209262 8 1 0 1.281298 -0.890290 2.351660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434790 0.000000 3 C 2.353739 1.360646 0.000000 4 O 3.269227 2.252432 1.191517 0.000000 5 H 1.086919 2.031649 3.237918 4.156875 0.000000 6 H 1.091651 2.077281 2.730361 3.331313 1.784694 7 H 1.095347 2.096755 2.584663 3.630046 1.780722 8 H 2.692029 2.058514 1.105149 2.022953 3.584035 6 7 8 6 H 0.000000 7 H 1.789044 0.000000 8 H 3.226682 2.453185 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.4443888 4.9353992 4.8556078 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9030342918 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005340 0.002041 -0.000538 Rot= 1.000000 -0.000213 0.000883 -0.000316 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125827368 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002856507 -0.003732595 0.002332234 2 8 0.002949078 0.006149219 -0.000698400 3 6 0.002706738 -0.004028893 -0.006825312 4 8 -0.002935650 0.001717701 0.005538109 5 1 0.000003576 -0.000005535 -0.000008271 6 1 -0.000026511 0.000006243 -0.000002173 7 1 0.000008639 0.000004768 -0.000003442 8 1 0.000150636 -0.000110908 -0.000332746 ------------------------------------------------------------------- Cartesian Forces: Max 0.006825312 RMS 0.002791789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008109497 RMS 0.002108165 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 117 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03516 0.09834 0.10291 0.15340 Eigenvalues --- 0.15970 0.16605 0.19217 0.23420 0.27935 Eigenvalues --- 0.33569 0.34754 0.34776 0.34866 0.36080 Eigenvalues --- 0.40202 0.922251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.28359740D-06 EMin= 2.05305728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00305597 RMS(Int)= 0.00000858 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000462 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000462 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71136 0.00002 0.00000 -0.00014 -0.00014 2.71122 R2 2.05398 -0.00000 0.00000 0.00001 0.00001 2.05399 R3 2.06292 -0.00001 0.00000 -0.00004 -0.00004 2.06288 R4 2.06991 -0.00000 0.00000 -0.00001 -0.00001 2.06990 R5 2.57125 -0.00017 0.00000 -0.00064 -0.00064 2.57061 R6 2.25164 -0.00003 0.00000 0.00006 0.00006 2.25170 R7 2.08843 0.00002 0.00000 0.00010 0.00010 2.08853 A1 1.85936 0.00001 0.00000 0.00032 0.00032 1.85968 A2 1.91761 0.00001 0.00000 -0.00029 -0.00029 1.91732 A3 1.94126 0.00000 0.00000 0.00002 0.00002 1.94128 A4 1.92004 -0.00002 0.00000 0.00002 0.00002 1.92006 A5 1.90889 -0.00000 0.00000 0.00004 0.00004 1.90893 A6 1.91598 -0.00000 0.00000 -0.00010 -0.00010 1.91588 A7 2.00148 0.00012 0.00000 0.00038 0.00038 2.00187 A8 2.16020 -0.00010 0.00000 -0.00023 -0.00025 2.15996 A9 1.96849 0.00002 0.00000 -0.00009 -0.00011 1.96839 A10 2.15443 0.00012 0.00000 0.00023 0.00022 2.15465 D1 2.93851 -0.00001 0.00000 -0.00645 -0.00645 2.93206 D2 -1.26542 -0.00003 0.00000 -0.00640 -0.00640 -1.27182 D3 0.85967 -0.00002 0.00000 -0.00670 -0.00670 0.85296 D4 2.02458 0.00811 0.00000 0.00000 0.00000 2.02458 D5 -1.10554 0.00479 0.00000 0.00913 0.00913 -1.09641 D6 -3.12892 -0.00367 0.00000 0.01009 0.01009 -3.11883 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006530 0.001800 NO RMS Displacement 0.003053 0.001200 NO Predicted change in Energy=-3.640459D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031543 -0.072097 0.112606 2 8 0 0.219168 0.581273 1.376057 3 6 0 1.319003 0.177241 2.067109 4 8 0 2.238427 0.890292 2.324016 5 1 0 -0.972161 0.179508 -0.220072 6 1 0 0.766339 0.294068 -0.606872 7 1 0 0.119697 -1.159403 0.211453 8 1 0 1.279282 -0.890881 2.348204 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434714 0.000000 3 C 2.353679 1.360306 0.000000 4 O 3.269077 2.252005 1.191547 0.000000 5 H 1.086923 2.031824 3.237381 4.157580 0.000000 6 H 1.091628 2.076991 2.732994 3.333561 1.784691 7 H 1.095343 2.096701 2.582327 3.626733 1.780744 8 H 2.687966 2.058192 1.105205 2.023147 3.579214 6 7 8 6 H 0.000000 7 H 1.788961 0.000000 8 H 3.224856 2.445905 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.4584141 4.9364367 4.8564045 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9146357671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001219 0.001140 -0.000201 Rot= 0.999999 0.000501 0.000344 0.000884 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125831002 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002864957 -0.003743143 0.002360075 2 8 0.002633085 0.006281197 -0.000509518 3 6 0.003273655 -0.004350733 -0.007816133 4 8 -0.003060554 0.001808061 0.005955061 5 1 -0.000000388 0.000000326 -0.000001043 6 1 -0.000000376 0.000000662 0.000000516 7 1 -0.000000470 0.000001293 0.000000009 8 1 0.000020004 0.000002338 0.000011032 ------------------------------------------------------------------- Cartesian Forces: Max 0.007816133 RMS 0.002980997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008377493 RMS 0.002174613 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 117 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-06 DEPred=-3.64D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.77D-02 DXNew= 8.4853D-01 5.3129D-02 Trust test= 9.98D-01 RLast= 1.77D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03530 0.09835 0.10290 0.15339 Eigenvalues --- 0.15971 0.16606 0.19219 0.23398 0.27913 Eigenvalues --- 0.33570 0.34754 0.34775 0.34866 0.36072 Eigenvalues --- 0.40207 0.922351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05316619D-03 Quartic linear search produced a step of -0.00210. Iteration 1 RMS(Cart)= 0.00009410 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71122 0.00000 0.00000 0.00000 0.00000 2.71122 R2 2.05399 0.00000 -0.00000 0.00000 0.00000 2.05399 R3 2.06288 -0.00000 0.00000 -0.00000 -0.00000 2.06288 R4 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06989 R5 2.57061 0.00000 0.00000 -0.00001 -0.00000 2.57060 R6 2.25170 0.00000 -0.00000 0.00000 0.00000 2.25170 R7 2.08853 -0.00000 -0.00000 -0.00001 -0.00001 2.08853 A1 1.85968 0.00000 -0.00000 0.00001 0.00001 1.85969 A2 1.91732 -0.00000 0.00000 -0.00001 -0.00001 1.91730 A3 1.94128 -0.00000 -0.00000 0.00000 0.00000 1.94128 A4 1.92006 -0.00000 -0.00000 -0.00001 -0.00001 1.92005 A5 1.90893 -0.00000 -0.00000 0.00000 0.00000 1.90893 A6 1.91588 0.00000 0.00000 0.00000 0.00000 1.91588 A7 2.00187 0.00001 -0.00000 0.00004 0.00004 2.00191 A8 2.15996 0.00002 0.00000 0.00002 0.00002 2.15998 A9 1.96839 -0.00000 0.00000 0.00014 0.00014 1.96853 A10 2.15465 0.00005 -0.00000 -0.00016 -0.00016 2.15449 D1 2.93206 0.00000 0.00001 -0.00016 -0.00014 2.93191 D2 -1.27182 0.00000 0.00001 -0.00017 -0.00015 -1.27197 D3 0.85296 -0.00000 0.00001 -0.00017 -0.00016 0.85281 D4 2.02458 0.00838 -0.00000 0.00000 -0.00000 2.02458 D5 -1.09641 0.00460 -0.00002 -0.00000 -0.00002 -1.09643 D6 -3.11883 -0.00417 -0.00002 -0.00001 -0.00003 -3.11886 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-3.454178D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4347 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3603 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5518 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8542 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2271 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0114 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3735 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6985 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7563 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7803 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4522 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 167.9945 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -72.87 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 48.8712 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 116.0 -DE/DX = 0.0084 ! ! D5 D(1,2,3,8) -62.8197 -DE/DX = 0.0046 ! ! D6 D(2,3,4,8) -178.6957 -DE/DX = -0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414121 RMS(Int)= 0.00216749 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00216744 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216744 Iteration 1 RMS(Cart)= 0.00146856 RMS(Int)= 0.00076883 Iteration 2 RMS(Cart)= 0.00052088 RMS(Int)= 0.00085230 Iteration 3 RMS(Cart)= 0.00018476 RMS(Int)= 0.00091620 Iteration 4 RMS(Cart)= 0.00006554 RMS(Int)= 0.00094217 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095176 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095520 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095643 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095687 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030850 -0.072708 0.112573 2 8 0 0.221873 0.583433 1.374079 3 6 0 1.321102 0.177752 2.065124 4 8 0 2.235403 0.892962 2.334056 5 1 0 -0.972436 0.181106 -0.219690 6 1 0 0.765984 0.289292 -0.608666 7 1 0 0.115769 -1.160012 0.214209 8 1 0 1.282753 -0.891825 2.340815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434715 0.000000 3 C 2.353707 1.360304 0.000000 4 O 3.275295 2.252036 1.191552 0.000000 5 H 1.086923 2.031832 3.237392 4.161561 0.000000 6 H 1.091628 2.076982 2.733085 3.344132 1.784688 7 H 1.095341 2.096702 2.582311 3.633359 1.780746 8 H 2.683891 2.058259 1.105201 2.023129 3.576764 6 7 8 6 H 0.000000 7 H 1.788962 0.000000 8 H 3.218932 2.440538 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.7188448 4.9249426 4.8462801 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8949953440 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005335 0.002022 -0.000563 Rot= 1.000000 -0.000210 0.000888 -0.000306 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126056121 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002938153 -0.003770486 0.002393979 2 8 0.003025200 0.006193555 -0.000733673 3 6 0.002806369 -0.004023932 -0.006965693 4 8 -0.003029527 0.001699479 0.005649081 5 1 0.000003651 -0.000005138 -0.000007856 6 1 -0.000027132 0.000005829 -0.000002992 7 1 0.000008328 0.000006150 -0.000002927 8 1 0.000151263 -0.000105457 -0.000329920 ------------------------------------------------------------------- Cartesian Forces: Max 0.006965693 RMS 0.002838291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008267975 RMS 0.002149256 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 118 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03529 0.09835 0.10290 0.15340 Eigenvalues --- 0.15971 0.16606 0.19219 0.23398 0.27913 Eigenvalues --- 0.33570 0.34754 0.34775 0.34866 0.36072 Eigenvalues --- 0.40208 0.922351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.13697597D-06 EMin= 2.05316408D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297981 RMS(Int)= 0.00000829 Iteration 2 RMS(Cart)= 0.00000905 RMS(Int)= 0.00000450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000450 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71122 0.00002 0.00000 -0.00014 -0.00014 2.71108 R2 2.05399 -0.00000 0.00000 0.00001 0.00001 2.05399 R3 2.06288 -0.00001 0.00000 -0.00004 -0.00004 2.06283 R4 2.06990 -0.00001 0.00000 -0.00001 -0.00001 2.06988 R5 2.57060 -0.00017 0.00000 -0.00065 -0.00065 2.56995 R6 2.25171 -0.00003 0.00000 0.00006 0.00006 2.25177 R7 2.08853 0.00001 0.00000 0.00010 0.00010 2.08863 A1 1.85969 0.00001 0.00000 0.00032 0.00032 1.86001 A2 1.91730 0.00001 0.00000 -0.00028 -0.00028 1.91702 A3 1.94128 0.00000 0.00000 0.00001 0.00001 1.94129 A4 1.92006 -0.00002 0.00000 0.00001 0.00001 1.92007 A5 1.90893 -0.00000 0.00000 0.00004 0.00004 1.90897 A6 1.91588 -0.00000 0.00000 -0.00009 -0.00009 1.91579 A7 2.00191 0.00013 0.00000 0.00045 0.00045 2.00236 A8 2.16000 -0.00010 0.00000 -0.00024 -0.00025 2.15975 A9 1.96850 0.00002 0.00000 -0.00009 -0.00010 1.96839 A10 2.15461 0.00012 0.00000 0.00023 0.00021 2.15482 D1 2.93191 -0.00001 0.00000 -0.00638 -0.00638 2.92553 D2 -1.27197 -0.00003 0.00000 -0.00633 -0.00633 -1.27831 D3 0.85281 -0.00002 0.00000 -0.00663 -0.00663 0.84618 D4 2.04203 0.00827 0.00000 0.00000 0.00000 2.04204 D5 -1.08684 0.00487 0.00000 0.00901 0.00901 -1.07783 D6 -3.12754 -0.00375 0.00000 0.00996 0.00996 -3.11758 Item Value Threshold Converged? Maximum Force 0.000361 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006302 0.001800 NO RMS Displacement 0.002977 0.001200 NO Predicted change in Energy=-3.567289D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031285 -0.072508 0.112887 2 8 0 0.223304 0.586212 1.372812 3 6 0 1.319592 0.178487 2.066642 4 8 0 2.236062 0.891250 2.334826 5 1 0 -0.972903 0.178903 -0.218487 6 1 0 0.764795 0.289490 -0.609969 7 1 0 0.118359 -1.159466 0.216310 8 1 0 1.280803 -0.892367 2.337480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434641 0.000000 3 C 2.353698 1.359959 0.000000 4 O 3.275192 2.251603 1.191584 0.000000 5 H 1.086927 2.032005 3.236874 4.162248 0.000000 6 H 1.091604 2.076699 2.735758 3.346426 1.784680 7 H 1.095334 2.096641 2.580079 3.630181 1.780767 8 H 2.679977 2.057932 1.105254 2.023319 3.572083 6 7 8 6 H 0.000000 7 H 1.788879 0.000000 8 H 3.217221 2.433512 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.7345828 4.9259020 4.8469126 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9061849131 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001255 0.001102 -0.000220 Rot= 0.999999 0.000490 0.000346 0.000866 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126059682 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002945608 -0.003779415 0.002423936 2 8 0.002705522 0.006323637 -0.000551021 3 6 0.003376508 -0.004332978 -0.007943570 4 8 -0.003155144 0.001783888 0.006059949 5 1 -0.000000287 0.000000547 -0.000000714 6 1 -0.000000536 0.000000830 0.000000251 7 1 -0.000000427 0.000001229 -0.000000186 8 1 0.000019972 0.000002262 0.000011354 ------------------------------------------------------------------- Cartesian Forces: Max 0.007943570 RMS 0.003024789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008530584 RMS 0.002214388 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 118 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-06 DEPred=-3.57D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 8.4853D-01 5.2492D-02 Trust test= 9.98D-01 RLast= 1.75D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03546 0.09837 0.10289 0.15338 Eigenvalues --- 0.15971 0.16606 0.19220 0.23376 0.27890 Eigenvalues --- 0.33571 0.34754 0.34775 0.34866 0.36065 Eigenvalues --- 0.40212 0.922451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.05128867D-03 Quartic linear search produced a step of -0.00191. Iteration 1 RMS(Cart)= 0.00013144 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71108 0.00000 0.00000 -0.00000 0.00000 2.71108 R2 2.05399 0.00000 -0.00000 0.00000 0.00000 2.05400 R3 2.06283 -0.00000 0.00000 -0.00000 0.00000 2.06283 R4 2.06988 -0.00000 0.00000 -0.00000 -0.00000 2.06988 R5 2.56995 0.00000 0.00000 -0.00001 -0.00000 2.56995 R6 2.25177 0.00000 -0.00000 0.00000 0.00000 2.25177 R7 2.08863 -0.00000 -0.00000 -0.00001 -0.00001 2.08862 A1 1.86001 0.00000 -0.00000 0.00000 0.00000 1.86001 A2 1.91702 -0.00000 0.00000 -0.00001 -0.00001 1.91701 A3 1.94129 -0.00000 -0.00000 0.00001 0.00001 1.94130 A4 1.92007 -0.00000 -0.00000 -0.00001 -0.00001 1.92006 A5 1.90897 -0.00000 -0.00000 0.00001 0.00001 1.90898 A6 1.91579 0.00000 0.00000 0.00000 0.00000 1.91580 A7 2.00236 0.00001 -0.00000 0.00004 0.00004 2.00239 A8 2.15975 0.00002 0.00000 0.00002 0.00002 2.15977 A9 1.96839 -0.00000 0.00000 0.00014 0.00014 1.96853 A10 2.15482 0.00006 -0.00000 -0.00016 -0.00016 2.15466 D1 2.92553 0.00000 0.00001 -0.00024 -0.00023 2.92530 D2 -1.27831 -0.00000 0.00001 -0.00026 -0.00025 -1.27856 D3 0.84618 -0.00000 0.00001 -0.00026 -0.00025 0.84593 D4 2.04204 0.00853 -0.00000 0.00000 -0.00000 2.04204 D5 -1.07783 0.00469 -0.00002 -0.00001 -0.00003 -1.07786 D6 -3.11758 -0.00425 -0.00002 -0.00002 -0.00004 -3.11762 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000340 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-3.500089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4346 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.36 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.5706 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8373 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.228 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0119 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.376 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7667 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7267 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7446 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7806 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4623 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 167.6206 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -73.2416 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 48.4824 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 117.0 -DE/DX = 0.0085 ! ! D5 D(1,2,3,8) -61.7552 -DE/DX = 0.0047 ! ! D6 D(2,3,4,8) -178.6242 -DE/DX = -0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414078 RMS(Int)= 0.00216756 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00216751 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216751 Iteration 1 RMS(Cart)= 0.00146849 RMS(Int)= 0.00076891 Iteration 2 RMS(Cart)= 0.00052089 RMS(Int)= 0.00085238 Iteration 3 RMS(Cart)= 0.00018478 RMS(Int)= 0.00091630 Iteration 4 RMS(Cart)= 0.00006555 RMS(Int)= 0.00094228 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095187 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095531 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095654 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095698 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030600 -0.073110 0.112855 2 8 0 0.226044 0.588381 1.370800 3 6 0 1.321699 0.179002 2.064652 4 8 0 2.232985 0.893798 2.344846 5 1 0 -0.973191 0.180472 -0.218069 6 1 0 0.764388 0.284744 -0.611782 7 1 0 0.114497 -1.160046 0.219071 8 1 0 1.284275 -0.893240 2.330125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434641 0.000000 3 C 2.353723 1.359956 0.000000 4 O 3.281340 2.251634 1.191589 0.000000 5 H 1.086928 2.032009 3.236872 4.166165 0.000000 6 H 1.091605 2.076690 2.735887 3.356988 1.784675 7 H 1.095332 2.096645 2.580031 3.636645 1.780771 8 H 2.675930 2.057998 1.105250 2.023306 3.569637 6 7 8 6 H 0.000000 7 H 1.788881 0.000000 8 H 3.211346 2.428192 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.9975796 4.9151677 4.8363291 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8868892077 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005345 0.002016 -0.000602 Rot= 1.000000 -0.000201 0.000895 -0.000283 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126288824 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003016270 -0.003799370 0.002451593 2 8 0.003097256 0.006223571 -0.000769873 3 6 0.002902738 -0.004007398 -0.007089302 4 8 -0.003119709 0.001675760 0.005748308 5 1 0.000003479 -0.000005156 -0.000007901 6 1 -0.000027498 0.000005159 -0.000003381 7 1 0.000007919 0.000007524 -0.000002169 8 1 0.000152084 -0.000100090 -0.000327276 ------------------------------------------------------------------- Cartesian Forces: Max 0.007089302 RMS 0.002879021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008411665 RMS 0.002186519 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 119 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03546 0.09837 0.10289 0.15339 Eigenvalues --- 0.15971 0.16606 0.19220 0.23375 0.27890 Eigenvalues --- 0.33571 0.34754 0.34775 0.34866 0.36065 Eigenvalues --- 0.40213 0.922451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.99512834D-06 EMin= 2.05128649D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289057 RMS(Int)= 0.00000800 Iteration 2 RMS(Cart)= 0.00000873 RMS(Int)= 0.00000439 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000439 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71108 0.00002 0.00000 -0.00014 -0.00014 2.71094 R2 2.05400 -0.00000 0.00000 0.00001 0.00001 2.05400 R3 2.06283 -0.00001 0.00000 -0.00005 -0.00005 2.06279 R4 2.06988 -0.00001 0.00000 -0.00002 -0.00002 2.06986 R5 2.56995 -0.00017 0.00000 -0.00066 -0.00066 2.56929 R6 2.25178 -0.00003 0.00000 0.00006 0.00006 2.25184 R7 2.08862 0.00001 0.00000 0.00009 0.00009 2.08871 A1 1.86001 0.00001 0.00000 0.00032 0.00032 1.86033 A2 1.91701 0.00001 0.00000 -0.00027 -0.00027 1.91673 A3 1.94130 -0.00000 0.00000 0.00000 0.00000 1.94131 A4 1.92006 -0.00002 0.00000 0.00001 0.00001 1.92007 A5 1.90898 -0.00000 0.00000 0.00004 0.00004 1.90902 A6 1.91580 -0.00000 0.00000 -0.00009 -0.00009 1.91571 A7 2.00239 0.00013 0.00000 0.00052 0.00052 2.00291 A8 2.15980 -0.00010 0.00000 -0.00025 -0.00026 2.15954 A9 1.96850 0.00002 0.00000 -0.00009 -0.00010 1.96840 A10 2.15480 0.00013 0.00000 0.00022 0.00021 2.15501 D1 2.92530 -0.00001 0.00000 -0.00627 -0.00627 2.91903 D2 -1.27856 -0.00003 0.00000 -0.00622 -0.00622 -1.28477 D3 0.84593 -0.00002 0.00000 -0.00651 -0.00651 0.83942 D4 2.05949 0.00841 0.00000 0.00000 0.00000 2.05949 D5 -1.06827 0.00495 0.00000 0.00890 0.00890 -1.05937 D6 -3.12630 -0.00383 0.00000 0.00984 0.00984 -3.11646 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006110 0.001800 NO RMS Displacement 0.002888 0.001200 NO Predicted change in Energy=-3.496528D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031021 -0.072923 0.113137 2 8 0 0.227503 0.591052 1.369530 3 6 0 1.320211 0.179707 2.066178 4 8 0 2.233596 0.892159 2.345648 5 1 0 -0.973649 0.178366 -0.216880 6 1 0 0.763215 0.284896 -0.613090 7 1 0 0.116979 -1.159517 0.221085 8 1 0 1.282421 -0.893740 2.326892 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434569 0.000000 3 C 2.353763 1.359608 0.000000 4 O 3.281284 2.251195 1.191622 0.000000 5 H 1.086932 2.032184 3.236379 4.166830 0.000000 6 H 1.091581 2.076415 2.738574 3.359303 1.784665 7 H 1.095321 2.096576 2.577917 3.633623 1.780790 8 H 2.672163 2.057669 1.105300 2.023492 3.565115 6 7 8 6 H 0.000000 7 H 1.788798 0.000000 8 H 3.209712 2.421429 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.0150149 4.9160448 4.8368068 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8976569976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001282 0.001059 -0.000233 Rot= 0.999999 0.000477 0.000347 0.000841 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126292316 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003022070 -0.003807820 0.002484099 2 8 0.002773968 0.006352656 -0.000593138 3 6 0.003475471 -0.004304548 -0.008055100 4 8 -0.003246016 0.001754685 0.006153274 5 1 -0.000000205 0.000000727 -0.000000420 6 1 -0.000000675 0.000000961 0.000000022 7 1 -0.000000396 0.000001161 -0.000000354 8 1 0.000019923 0.000002177 0.000011617 ------------------------------------------------------------------- Cartesian Forces: Max 0.008055100 RMS 0.003063071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008669065 RMS 0.002250374 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 119 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-06 DEPred=-3.50D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1719D-02 Trust test= 9.98D-01 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03566 0.09838 0.10288 0.15338 Eigenvalues --- 0.15971 0.16605 0.19222 0.23354 0.27866 Eigenvalues --- 0.33572 0.34753 0.34775 0.34865 0.36057 Eigenvalues --- 0.40217 0.922551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04777858D-03 Quartic linear search produced a step of -0.00173. Iteration 1 RMS(Cart)= 0.00016541 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71094 0.00000 0.00000 -0.00000 -0.00000 2.71094 R2 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R3 2.06279 -0.00000 0.00000 0.00000 0.00000 2.06279 R4 2.06986 -0.00000 0.00000 -0.00001 -0.00001 2.06985 R5 2.56929 0.00000 0.00000 -0.00001 -0.00001 2.56928 R6 2.25184 0.00000 -0.00000 0.00000 0.00000 2.25184 R7 2.08871 -0.00000 -0.00000 -0.00001 -0.00001 2.08871 A1 1.86033 0.00000 -0.00000 0.00000 -0.00000 1.86033 A2 1.91673 -0.00000 0.00000 -0.00001 -0.00001 1.91672 A3 1.94131 0.00000 -0.00000 0.00001 0.00001 1.94132 A4 1.92007 -0.00000 -0.00000 -0.00001 -0.00001 1.92006 A5 1.90902 -0.00000 -0.00000 0.00001 0.00001 1.90903 A6 1.91571 0.00000 0.00000 0.00000 0.00000 1.91571 A7 2.00291 0.00001 -0.00000 0.00003 0.00003 2.00295 A8 2.15954 0.00002 0.00000 0.00002 0.00002 2.15956 A9 1.96840 -0.00000 0.00000 0.00014 0.00014 1.96854 A10 2.15501 0.00006 -0.00000 -0.00016 -0.00016 2.15485 D1 2.91903 0.00000 0.00001 -0.00031 -0.00030 2.91873 D2 -1.28477 -0.00000 0.00001 -0.00034 -0.00033 -1.28510 D3 0.83942 -0.00000 0.00001 -0.00033 -0.00032 0.83910 D4 2.05949 0.00867 -0.00000 0.00000 -0.00000 2.05949 D5 -1.05937 0.00477 -0.00002 -0.00002 -0.00003 -1.05940 D6 -3.11646 -0.00431 -0.00002 -0.00002 -0.00004 -3.11650 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-3.585967D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4346 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3596 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.589 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8208 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2286 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0119 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3786 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7621 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7585 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7326 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.781 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4728 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 167.2483 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -73.6121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 48.0953 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 118.0 -DE/DX = 0.0087 ! ! D5 D(1,2,3,8) -60.6974 -DE/DX = 0.0048 ! ! D6 D(2,3,4,8) -178.5602 -DE/DX = -0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414029 RMS(Int)= 0.00216763 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00216758 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216758 Iteration 1 RMS(Cart)= 0.00146841 RMS(Int)= 0.00076899 Iteration 2 RMS(Cart)= 0.00052090 RMS(Int)= 0.00085247 Iteration 3 RMS(Cart)= 0.00018479 RMS(Int)= 0.00091640 Iteration 4 RMS(Cart)= 0.00006556 RMS(Int)= 0.00094239 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095198 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095542 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095665 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095709 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030344 -0.073517 0.113106 2 8 0 0.230275 0.593225 1.367488 3 6 0 1.322326 0.180227 2.064183 4 8 0 2.230459 0.894592 2.355648 5 1 0 -0.973947 0.179913 -0.216430 6 1 0 0.762763 0.280175 -0.614914 7 1 0 0.113171 -1.160071 0.223852 8 1 0 1.285905 -0.894544 2.319568 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434570 0.000000 3 C 2.353785 1.359605 0.000000 4 O 3.287360 2.251226 1.191627 0.000000 5 H 1.086932 2.032185 3.236366 4.170680 0.000000 6 H 1.091582 2.076406 2.738734 3.369848 1.784658 7 H 1.095319 2.096584 2.577843 3.639932 1.780795 8 H 2.668144 2.057734 1.105297 2.023485 3.562679 6 7 8 6 H 0.000000 7 H 1.788800 0.000000 8 H 3.203877 2.416162 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.2805186 4.9060348 4.8258027 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8787051617 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005352 0.002007 -0.000639 Rot= 1.000000 -0.000194 0.000901 -0.000262 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126525086 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003089896 -0.003820889 0.002505699 2 8 0.003164839 0.006240905 -0.000806695 3 6 0.002995222 -0.003980735 -0.007197287 4 8 -0.003206081 0.001647254 0.005836017 5 1 0.000003338 -0.000005104 -0.000007851 6 1 -0.000027869 0.000004553 -0.000003845 7 1 0.000007523 0.000008869 -0.000001518 8 1 0.000152923 -0.000094853 -0.000324520 ------------------------------------------------------------------- Cartesian Forces: Max 0.007197287 RMS 0.002914403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008540775 RMS 0.002220007 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 120 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03566 0.09838 0.10288 0.15339 Eigenvalues --- 0.15971 0.16605 0.19222 0.23353 0.27866 Eigenvalues --- 0.33572 0.34753 0.34775 0.34865 0.36057 Eigenvalues --- 0.40217 0.922551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.85804860D-06 EMin= 2.04777706D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283114 RMS(Int)= 0.00000776 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000427 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000427 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71094 0.00003 0.00000 -0.00013 -0.00013 2.71081 R2 2.05400 -0.00000 0.00000 0.00001 0.00001 2.05401 R3 2.06279 -0.00001 0.00000 -0.00005 -0.00005 2.06274 R4 2.06985 -0.00001 0.00000 -0.00003 -0.00003 2.06983 R5 2.56928 -0.00017 0.00000 -0.00067 -0.00067 2.56862 R6 2.25185 -0.00003 0.00000 0.00007 0.00007 2.25192 R7 2.08871 0.00001 0.00000 0.00009 0.00009 2.08880 A1 1.86033 0.00001 0.00000 0.00031 0.00031 1.86064 A2 1.91672 0.00001 0.00000 -0.00027 -0.00027 1.91645 A3 1.94132 -0.00000 0.00000 -0.00000 -0.00000 1.94132 A4 1.92006 -0.00002 0.00000 0.00000 0.00000 1.92006 A5 1.90903 -0.00000 0.00000 0.00004 0.00004 1.90907 A6 1.91571 0.00000 0.00000 -0.00008 -0.00008 1.91564 A7 2.00295 0.00014 0.00000 0.00058 0.00058 2.00353 A8 2.15959 -0.00010 0.00000 -0.00025 -0.00027 2.15932 A9 1.96850 0.00002 0.00000 -0.00008 -0.00009 1.96841 A10 2.15499 0.00013 0.00000 0.00022 0.00020 2.15519 D1 2.91873 -0.00001 0.00000 -0.00624 -0.00624 2.91249 D2 -1.28510 -0.00002 0.00000 -0.00620 -0.00620 -1.29130 D3 0.83910 -0.00002 0.00000 -0.00648 -0.00648 0.83262 D4 2.07694 0.00854 0.00000 0.00000 0.00000 2.07694 D5 -1.04981 0.00502 0.00000 0.00878 0.00878 -1.04103 D6 -3.12519 -0.00389 0.00000 0.00971 0.00971 -3.11548 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.005861 0.001800 NO RMS Displacement 0.002829 0.001200 NO Predicted change in Energy=-3.428142D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030758 -0.073339 0.113354 2 8 0 0.231780 0.595815 1.366196 3 6 0 1.320854 0.180900 2.065718 4 8 0 2.231042 0.892995 2.356473 5 1 0 -0.974408 0.177867 -0.215229 6 1 0 0.761574 0.280313 -0.616258 7 1 0 0.115602 -1.159551 0.225779 8 1 0 1.284094 -0.894999 2.316467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434500 0.000000 3 C 2.353872 1.359253 0.000000 4 O 3.287344 2.250781 1.191662 0.000000 5 H 1.086936 2.032357 3.235886 4.171327 0.000000 6 H 1.091557 2.076138 2.741473 3.372217 1.784644 7 H 1.095305 2.096511 2.575814 3.637016 1.780813 8 H 2.664523 2.057403 1.105344 2.023668 3.558280 6 7 8 6 H 0.000000 7 H 1.788719 0.000000 8 H 3.202384 2.409634 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.2995202 4.9068344 4.8261472 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8890903080 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001319 0.001027 -0.000256 Rot= 0.999999 0.000469 0.000349 0.000828 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126528510 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003095296 -0.003827133 0.002539806 2 8 0.002838840 0.006367542 -0.000635974 3 6 0.003570847 -0.004265256 -0.008149892 4 8 -0.003333013 0.001720456 0.006235046 5 1 -0.000000446 0.000000350 -0.000000780 6 1 -0.000000514 0.000000755 0.000000386 7 1 -0.000000468 0.000001125 -0.000000110 8 1 0.000020050 0.000002160 0.000011519 ------------------------------------------------------------------- Cartesian Forces: Max 0.008149892 RMS 0.003095675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008793153 RMS 0.002282625 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 120 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.43D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1242D-02 Trust test= 9.99D-01 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03580 0.09839 0.10287 0.15337 Eigenvalues --- 0.15972 0.16605 0.19223 0.23331 0.27844 Eigenvalues --- 0.33573 0.34753 0.34775 0.34865 0.36050 Eigenvalues --- 0.40222 0.922641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04660700D-03 Quartic linear search produced a step of -0.00152. Iteration 1 RMS(Cart)= 0.00011643 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71081 0.00000 0.00000 0.00000 0.00000 2.71081 R2 2.05401 0.00000 -0.00000 0.00000 0.00000 2.05401 R3 2.06274 -0.00000 0.00000 -0.00000 -0.00000 2.06274 R4 2.06983 -0.00000 0.00000 -0.00000 -0.00000 2.06982 R5 2.56862 0.00000 0.00000 -0.00000 -0.00000 2.56861 R6 2.25192 0.00000 -0.00000 0.00000 0.00000 2.25192 R7 2.08880 -0.00000 -0.00000 -0.00001 -0.00001 2.08879 A1 1.86064 0.00000 -0.00000 0.00001 0.00001 1.86065 A2 1.91645 -0.00000 0.00000 -0.00001 -0.00001 1.91644 A3 1.94132 -0.00000 0.00000 0.00001 0.00001 1.94132 A4 1.92006 -0.00000 -0.00000 -0.00001 -0.00001 1.92005 A5 1.90907 -0.00000 -0.00000 0.00001 0.00001 1.90907 A6 1.91564 0.00000 0.00000 0.00000 0.00000 1.91564 A7 2.00353 0.00001 -0.00000 0.00003 0.00003 2.00356 A8 2.15932 0.00002 0.00000 0.00002 0.00002 2.15934 A9 1.96841 -0.00001 0.00000 0.00014 0.00014 1.96855 A10 2.15519 0.00007 -0.00000 -0.00016 -0.00016 2.15503 D1 2.91249 0.00000 0.00001 -0.00021 -0.00020 2.91229 D2 -1.29130 0.00000 0.00001 -0.00023 -0.00022 -1.29151 D3 0.83262 -0.00000 0.00001 -0.00023 -0.00022 0.83240 D4 2.07694 0.00879 -0.00000 0.00000 -0.00000 2.07694 D5 -1.04103 0.00483 -0.00001 -0.00001 -0.00002 -1.04105 D6 -3.11548 -0.00438 -0.00001 -0.00001 -0.00003 -3.11551 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000316 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-3.588110D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4345 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3593 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6068 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8048 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2292 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0114 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3816 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7578 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7938 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7201 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7817 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4835 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 166.8735 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -73.9859 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 47.7056 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 119.0 -DE/DX = 0.0088 ! ! D5 D(1,2,3,8) -59.6465 -DE/DX = 0.0048 ! ! D6 D(2,3,4,8) -178.5038 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413976 RMS(Int)= 0.00216770 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00216765 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216765 Iteration 1 RMS(Cart)= 0.00146832 RMS(Int)= 0.00076906 Iteration 2 RMS(Cart)= 0.00052090 RMS(Int)= 0.00085256 Iteration 3 RMS(Cart)= 0.00018481 RMS(Int)= 0.00091650 Iteration 4 RMS(Cart)= 0.00006557 RMS(Int)= 0.00094249 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095209 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095554 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095677 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095720 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030073 -0.073932 0.113333 2 8 0 0.234547 0.597947 1.364158 3 6 0 1.322986 0.181431 2.063714 4 8 0 2.227809 0.895372 2.366459 5 1 0 -0.974690 0.179462 -0.214803 6 1 0 0.761141 0.275557 -0.618032 7 1 0 0.111741 -1.160092 0.228557 8 1 0 1.287691 -0.895746 2.309114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434501 0.000000 3 C 2.353894 1.359251 0.000000 4 O 3.293352 2.250814 1.191667 0.000000 5 H 1.086937 2.032363 3.235886 4.175098 0.000000 6 H 1.091557 2.076129 2.741585 3.382672 1.784640 7 H 1.095303 2.096515 2.575772 3.643254 1.780816 8 H 2.660532 2.057467 1.105340 2.023663 3.555924 6 7 8 6 H 0.000000 7 H 1.788720 0.000000 8 H 3.196464 2.404466 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.5675985 4.8974786 4.8147712 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8704239449 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005331 0.001979 -0.000654 Rot= 1.000000 -0.000195 0.000903 -0.000262 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126764519 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003157690 -0.003837089 0.002557131 2 8 0.003227375 0.006247551 -0.000843732 3 6 0.003082990 -0.003945565 -0.007291086 4 8 -0.003288505 0.001614772 0.005912470 5 1 0.000003613 -0.000004345 -0.000006940 6 1 -0.000028583 0.000004378 -0.000005075 7 1 0.000007248 0.000010136 -0.000001449 8 1 0.000153553 -0.000089839 -0.000321319 ------------------------------------------------------------------- Cartesian Forces: Max 0.007291086 RMS 0.002944912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655503 RMS 0.002249769 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 121 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03580 0.09839 0.10287 0.15338 Eigenvalues --- 0.15972 0.16605 0.19223 0.23330 0.27844 Eigenvalues --- 0.33573 0.34753 0.34775 0.34865 0.36050 Eigenvalues --- 0.40223 0.922641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.72677004D-06 EMin= 2.04660597D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00280925 RMS(Int)= 0.00000759 Iteration 2 RMS(Cart)= 0.00000849 RMS(Int)= 0.00000416 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71081 0.00003 0.00000 -0.00013 -0.00013 2.71069 R2 2.05401 -0.00000 0.00000 0.00001 0.00001 2.05402 R3 2.06274 -0.00001 0.00000 -0.00005 -0.00005 2.06270 R4 2.06982 -0.00001 0.00000 -0.00003 -0.00003 2.06979 R5 2.56861 -0.00018 0.00000 -0.00067 -0.00067 2.56794 R6 2.25192 -0.00003 0.00000 0.00007 0.00007 2.25199 R7 2.08879 0.00001 0.00000 0.00008 0.00008 2.08887 A1 1.86065 0.00001 0.00000 0.00030 0.00030 1.86094 A2 1.91644 0.00002 0.00000 -0.00026 -0.00026 1.91618 A3 1.94132 -0.00000 0.00000 0.00000 0.00000 1.94132 A4 1.92005 -0.00002 0.00000 -0.00001 -0.00001 1.92005 A5 1.90907 -0.00000 0.00000 0.00005 0.00005 1.90912 A6 1.91564 0.00000 0.00000 -0.00007 -0.00007 1.91557 A7 2.00356 0.00014 0.00000 0.00064 0.00064 2.00420 A8 2.15937 -0.00010 0.00000 -0.00026 -0.00028 2.15910 A9 1.96851 0.00002 0.00000 -0.00007 -0.00009 1.96843 A10 2.15518 0.00014 0.00000 0.00021 0.00020 2.15539 D1 2.91229 -0.00001 0.00000 -0.00632 -0.00632 2.90596 D2 -1.29151 -0.00003 0.00000 -0.00630 -0.00630 -1.29781 D3 0.83240 -0.00002 0.00000 -0.00657 -0.00657 0.82584 D4 2.09439 0.00866 0.00000 0.00000 0.00000 2.09440 D5 -1.03145 0.00508 0.00000 0.00866 0.00866 -1.02280 D6 -3.12419 -0.00395 0.00000 0.00957 0.00957 -3.11462 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005540 0.001800 NO RMS Displacement 0.002807 0.001200 NO Predicted change in Energy=-3.362650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030491 -0.073759 0.113542 2 8 0 0.236118 0.600487 1.362825 3 6 0 1.321524 0.182069 2.065260 4 8 0 2.228387 0.893778 2.367298 5 1 0 -0.975169 0.177431 -0.213554 6 1 0 0.759896 0.275719 -0.619450 7 1 0 0.114191 -1.159573 0.230396 8 1 0 1.285858 -0.896152 2.306182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434434 0.000000 3 C 2.354022 1.358895 0.000000 4 O 3.293371 2.250361 1.191704 0.000000 5 H 1.086941 2.032526 3.235400 4.175730 0.000000 6 H 1.091533 2.075870 2.744424 3.385134 1.784618 7 H 1.095286 2.096443 2.573787 3.640388 1.780835 8 H 2.657056 2.057136 1.105385 2.023845 3.551604 6 7 8 6 H 0.000000 7 H 1.788641 0.000000 8 H 3.195190 2.398141 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.5880064 4.8982069 4.8150065 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8804767820 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001372 0.001007 -0.000293 Rot= 0.999999 0.000467 0.000354 0.000828 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126767878 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003164381 -0.003838928 0.002591658 2 8 0.002899749 0.006369831 -0.000679225 3 6 0.003662087 -0.004216449 -0.008229090 4 8 -0.003416031 0.001681890 0.006305511 5 1 -0.000000749 -0.000000123 -0.000001267 6 1 -0.000000299 0.000000520 0.000000863 7 1 -0.000000537 0.000001105 0.000000208 8 1 0.000020162 0.000002155 0.000011342 ------------------------------------------------------------------- Cartesian Forces: Max 0.008229090 RMS 0.003123015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008903070 RMS 0.002311200 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 121 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-06 DEPred=-3.36D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1137D-02 Trust test= 9.99D-01 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03587 0.09841 0.10287 0.15338 Eigenvalues --- 0.15973 0.16606 0.19225 0.23307 0.27823 Eigenvalues --- 0.33573 0.34753 0.34774 0.34865 0.36043 Eigenvalues --- 0.40228 0.922721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04847748D-03 Quartic linear search produced a step of -0.00132. Iteration 1 RMS(Cart)= 0.00007026 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71069 0.00000 0.00000 0.00000 0.00000 2.71069 R2 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R3 2.06270 -0.00000 0.00000 -0.00000 -0.00000 2.06270 R4 2.06979 -0.00000 0.00000 -0.00000 -0.00000 2.06979 R5 2.56794 0.00000 0.00000 -0.00000 -0.00000 2.56794 R6 2.25199 0.00000 -0.00000 -0.00000 -0.00000 2.25199 R7 2.08887 -0.00000 -0.00000 -0.00001 -0.00001 2.08887 A1 1.86094 0.00000 -0.00000 0.00002 0.00002 1.86096 A2 1.91618 -0.00000 0.00000 -0.00001 -0.00001 1.91617 A3 1.94132 -0.00000 -0.00000 -0.00000 -0.00000 1.94132 A4 1.92005 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A5 1.90912 -0.00000 -0.00000 0.00000 0.00000 1.90912 A6 1.91557 0.00000 0.00000 0.00000 0.00000 1.91557 A7 2.00420 0.00001 -0.00000 0.00003 0.00003 2.00423 A8 2.15910 0.00002 0.00000 0.00002 0.00002 2.15912 A9 1.96843 -0.00001 0.00000 0.00014 0.00014 1.96857 A10 2.15539 0.00007 -0.00000 -0.00016 -0.00016 2.15522 D1 2.90596 0.00000 0.00001 -0.00009 -0.00008 2.90588 D2 -1.29781 0.00000 0.00001 -0.00009 -0.00008 -1.29789 D3 0.82584 -0.00000 0.00001 -0.00010 -0.00009 0.82575 D4 2.09440 0.00890 -0.00000 0.00000 -0.00000 2.09440 D5 -1.02280 0.00490 -0.00001 0.00000 -0.00001 -1.02281 D6 -3.11462 -0.00443 -0.00001 -0.00000 -0.00001 -3.11463 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-3.689444D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4344 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3589 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6242 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7892 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2296 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0106 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3847 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7539 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8323 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7072 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7826 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4945 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 166.4995 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -74.3593 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 47.317 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 120.0 -DE/DX = 0.0089 ! ! D5 D(1,2,3,8) -58.602 -DE/DX = 0.0049 ! ! D6 D(2,3,4,8) -178.4544 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413919 RMS(Int)= 0.00216777 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00216772 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216772 Iteration 1 RMS(Cart)= 0.00146821 RMS(Int)= 0.00076914 Iteration 2 RMS(Cart)= 0.00052089 RMS(Int)= 0.00085264 Iteration 3 RMS(Cart)= 0.00018482 RMS(Int)= 0.00091660 Iteration 4 RMS(Cart)= 0.00006558 RMS(Int)= 0.00094260 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095220 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095565 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095688 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095732 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029796 -0.074351 0.113532 2 8 0 0.238873 0.602572 1.360796 3 6 0 1.323674 0.182612 2.063246 4 8 0 2.225051 0.896108 2.377272 5 1 0 -0.975433 0.179084 -0.213160 6 1 0 0.759491 0.270920 -0.621163 7 1 0 0.110261 -1.160102 0.233186 8 1 0 1.289583 -0.896843 2.298790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434435 0.000000 3 C 2.354046 1.358895 0.000000 4 O 3.299310 2.250397 1.191708 0.000000 5 H 1.086942 2.032540 3.235418 4.179420 0.000000 6 H 1.091533 2.075860 2.744477 3.395487 1.784618 7 H 1.095285 2.096441 2.573786 3.646565 1.780836 8 H 2.653094 2.057199 1.105381 2.023841 3.549339 6 7 8 6 H 0.000000 7 H 1.788641 0.000000 8 H 3.189169 2.393079 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.8586078 4.8894321 4.8033317 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8620880664 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005305 0.001948 -0.000667 Rot= 1.000000 -0.000198 0.000905 -0.000264 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127006744 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003220712 -0.003846502 0.002605033 2 8 0.003285304 0.006242621 -0.000881077 3 6 0.003166443 -0.003901519 -0.007369802 4 8 -0.003366826 0.001578247 0.005977704 5 1 0.000003959 -0.000003469 -0.000005859 6 1 -0.000029324 0.000004255 -0.000006442 7 1 0.000006970 0.000011351 -0.000001521 8 1 0.000154185 -0.000084984 -0.000318036 ------------------------------------------------------------------- Cartesian Forces: Max 0.007369802 RMS 0.002970335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008756096 RMS 0.002275868 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 122 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03587 0.09841 0.10287 0.15339 Eigenvalues --- 0.15973 0.16606 0.19225 0.23306 0.27823 Eigenvalues --- 0.33573 0.34753 0.34774 0.34865 0.36043 Eigenvalues --- 0.40229 0.922721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60070686D-06 EMin= 2.04847591D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00275824 RMS(Int)= 0.00000739 Iteration 2 RMS(Cart)= 0.00000833 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71069 0.00003 0.00000 -0.00012 -0.00012 2.71057 R2 2.05402 -0.00000 0.00000 0.00001 0.00001 2.05403 R3 2.06270 -0.00001 0.00000 -0.00005 -0.00005 2.06265 R4 2.06979 -0.00001 0.00000 -0.00004 -0.00004 2.06975 R5 2.56794 -0.00018 0.00000 -0.00068 -0.00068 2.56726 R6 2.25200 -0.00003 0.00000 0.00007 0.00007 2.25207 R7 2.08887 0.00001 0.00000 0.00008 0.00008 2.08895 A1 1.86096 0.00001 0.00000 0.00029 0.00029 1.86125 A2 1.91617 0.00002 0.00000 -0.00025 -0.00025 1.91592 A3 1.94132 -0.00000 0.00000 -0.00000 -0.00000 1.94132 A4 1.92004 -0.00002 0.00000 -0.00001 -0.00001 1.92003 A5 1.90912 -0.00000 0.00000 0.00005 0.00005 1.90917 A6 1.91557 0.00000 0.00000 -0.00007 -0.00007 1.91550 A7 2.00423 0.00014 0.00000 0.00070 0.00070 2.00493 A8 2.15915 -0.00010 0.00000 -0.00027 -0.00028 2.15887 A9 1.96853 0.00002 0.00000 -0.00007 -0.00008 1.96845 A10 2.15538 0.00014 0.00000 0.00021 0.00020 2.15558 D1 2.90588 -0.00001 0.00000 -0.00631 -0.00631 2.89957 D2 -1.29789 -0.00003 0.00000 -0.00630 -0.00630 -1.30419 D3 0.82575 -0.00002 0.00000 -0.00655 -0.00655 0.81920 D4 2.11185 0.00876 0.00000 0.00000 0.00000 2.11185 D5 -1.01321 0.00513 0.00000 0.00855 0.00855 -1.00466 D6 -3.12331 -0.00401 0.00000 0.00945 0.00945 -3.11386 Item Value Threshold Converged? Maximum Force 0.000348 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005293 0.001800 NO RMS Displacement 0.002756 0.001200 NO Predicted change in Energy=-3.299800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030210 -0.074186 0.113709 2 8 0 0.240487 0.605038 1.359443 3 6 0 1.322227 0.183218 2.064801 4 8 0 2.225603 0.894552 2.378128 5 1 0 -0.975914 0.177107 -0.211897 6 1 0 0.758228 0.271073 -0.622617 7 1 0 0.112668 -1.159592 0.234944 8 1 0 1.287787 -0.897210 2.295989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434370 0.000000 3 C 2.354214 1.358537 0.000000 4 O 3.299364 2.249938 1.191746 0.000000 5 H 1.086946 2.032699 3.234940 4.180032 0.000000 6 H 1.091508 2.075609 2.747368 3.397998 1.784592 7 H 1.095264 2.096367 2.571876 3.643795 1.780854 8 H 2.649759 2.056868 1.105423 2.024020 3.545137 6 7 8 6 H 0.000000 7 H 1.788564 0.000000 8 H 3.188038 2.386977 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.8804365 4.8900809 4.8034639 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8717835120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001407 0.000977 -0.000317 Rot= 0.999999 0.000460 0.000357 0.000817 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127010040 A.U. after 7 cycles NFock= 7 Conv=0.96D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003227366 -0.003846139 0.002640873 2 8 0.002955788 0.006362209 -0.000722396 3 6 0.003748000 -0.004160237 -0.008294844 4 8 -0.003494811 0.001640081 0.006365062 5 1 -0.000000490 0.000000255 -0.000000708 6 1 -0.000000563 0.000000776 0.000000456 7 1 -0.000000456 0.000001076 -0.000000101 8 1 0.000019898 0.000001980 0.000011657 ------------------------------------------------------------------- Cartesian Forces: Max 0.008294844 RMS 0.003145743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008998985 RMS 0.002336140 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 122 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-3.30D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0734D-02 Trust test= 9.99D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00205 0.03600 0.09842 0.10286 0.15338 Eigenvalues --- 0.15973 0.16607 0.19226 0.23284 0.27802 Eigenvalues --- 0.33574 0.34753 0.34774 0.34865 0.36037 Eigenvalues --- 0.40234 0.922801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04688342D-03 Quartic linear search produced a step of -0.00104. Iteration 1 RMS(Cart)= 0.00012295 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71057 0.00000 0.00000 0.00000 0.00000 2.71057 R2 2.05403 0.00000 -0.00000 0.00000 0.00000 2.05403 R3 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R4 2.06975 -0.00000 0.00000 -0.00000 -0.00000 2.06974 R5 2.56726 0.00000 0.00000 -0.00000 -0.00000 2.56726 R6 2.25207 0.00000 -0.00000 0.00000 0.00000 2.25207 R7 2.08895 -0.00000 -0.00000 -0.00001 -0.00001 2.08894 A1 1.86125 0.00000 -0.00000 0.00001 0.00001 1.86126 A2 1.91592 -0.00000 0.00000 -0.00002 -0.00001 1.91591 A3 1.94132 -0.00000 0.00000 0.00001 0.00001 1.94132 A4 1.92003 -0.00000 0.00000 -0.00001 -0.00001 1.92002 A5 1.90917 -0.00000 -0.00000 0.00001 0.00001 1.90918 A6 1.91550 0.00000 0.00000 0.00000 0.00000 1.91551 A7 2.00493 0.00001 -0.00000 0.00003 0.00003 2.00495 A8 2.15887 0.00002 0.00000 0.00002 0.00002 2.15889 A9 1.96845 -0.00001 0.00000 0.00014 0.00014 1.96859 A10 2.15558 0.00008 -0.00000 -0.00016 -0.00016 2.15542 D1 2.89957 0.00000 0.00001 -0.00023 -0.00022 2.89935 D2 -1.30419 0.00000 0.00001 -0.00024 -0.00023 -1.30443 D3 0.81920 -0.00000 0.00001 -0.00024 -0.00024 0.81896 D4 2.11185 0.00900 -0.00000 0.00000 -0.00000 2.11185 D5 -1.00466 0.00495 -0.00001 -0.00001 -0.00002 -1.00468 D6 -3.11386 -0.00448 -0.00001 -0.00002 -0.00003 -3.11388 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000323 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.632919D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4344 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3585 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6417 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7742 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2294 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0096 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3877 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7503 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8739 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.694 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7838 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.5056 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 166.1333 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -74.7247 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 46.9367 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 121.0 -DE/DX = 0.009 ! ! D5 D(1,2,3,8) -57.5629 -DE/DX = 0.0049 ! ! D6 D(2,3,4,8) -178.411 -DE/DX = -0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413858 RMS(Int)= 0.00216785 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00216779 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216779 Iteration 1 RMS(Cart)= 0.00146809 RMS(Int)= 0.00076922 Iteration 2 RMS(Cart)= 0.00052089 RMS(Int)= 0.00085273 Iteration 3 RMS(Cart)= 0.00018483 RMS(Int)= 0.00091670 Iteration 4 RMS(Cart)= 0.00006558 RMS(Int)= 0.00094271 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095231 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095576 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095699 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095743 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029529 -0.074767 0.113697 2 8 0 0.243291 0.607146 1.357369 3 6 0 1.324381 0.183763 2.062783 4 8 0 2.222220 0.896745 2.388071 5 1 0 -0.976196 0.178712 -0.211449 6 1 0 0.757753 0.266322 -0.624368 7 1 0 0.108838 -1.160089 0.237737 8 1 0 1.291481 -0.897832 2.288660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434370 0.000000 3 C 2.354234 1.358535 0.000000 4 O 3.305224 2.249972 1.191751 0.000000 5 H 1.086947 2.032706 3.234936 4.183652 0.000000 6 H 1.091509 2.075599 2.747483 3.408355 1.784588 7 H 1.095262 2.096371 2.571824 3.649779 1.780857 8 H 2.645831 2.056931 1.105419 2.024022 3.542859 6 7 8 6 H 0.000000 7 H 1.788565 0.000000 8 H 3.182114 2.381955 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1532510 4.8818313 4.7915899 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8537680886 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005321 0.001948 -0.000715 Rot= 1.000000 -0.000187 0.000913 -0.000236 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127251387 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003281327 -0.003845939 0.002647745 2 8 0.003339759 0.006223755 -0.000919093 3 6 0.003246667 -0.003847237 -0.007431237 4 8 -0.003441020 0.001537106 0.006031552 5 1 0.000003600 -0.000003681 -0.000006098 6 1 -0.000029432 0.000003512 -0.000006668 7 1 0.000006496 0.000012558 -0.000000837 8 1 0.000155257 -0.000080073 -0.000315363 ------------------------------------------------------------------- Cartesian Forces: Max 0.007431237 RMS 0.002990138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008842817 RMS 0.002298377 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 123 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00205 0.03600 0.09842 0.10286 0.15339 Eigenvalues --- 0.15973 0.16607 0.19226 0.23284 0.27802 Eigenvalues --- 0.33574 0.34753 0.34774 0.34865 0.36037 Eigenvalues --- 0.40234 0.922801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.47933366D-06 EMin= 2.04688157D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00264665 RMS(Int)= 0.00000712 Iteration 2 RMS(Cart)= 0.00000797 RMS(Int)= 0.00000397 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000397 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71057 0.00003 0.00000 -0.00012 -0.00012 2.71045 R2 2.05403 -0.00000 0.00000 0.00001 0.00001 2.05404 R3 2.06265 -0.00001 0.00000 -0.00005 -0.00005 2.06260 R4 2.06975 -0.00001 0.00000 -0.00004 -0.00004 2.06970 R5 2.56726 -0.00018 0.00000 -0.00068 -0.00068 2.56658 R6 2.25208 -0.00003 0.00000 0.00007 0.00007 2.25216 R7 2.08894 0.00001 0.00000 0.00007 0.00007 2.08901 A1 1.86126 0.00001 0.00000 0.00030 0.00030 1.86155 A2 1.91591 0.00002 0.00000 -0.00024 -0.00024 1.91567 A3 1.94132 -0.00000 0.00000 -0.00002 -0.00002 1.94131 A4 1.92002 -0.00002 0.00000 -0.00001 -0.00001 1.92001 A5 1.90918 -0.00000 0.00000 0.00005 0.00005 1.90923 A6 1.91551 0.00000 0.00000 -0.00006 -0.00006 1.91545 A7 2.00495 0.00015 0.00000 0.00075 0.00075 2.00571 A8 2.15892 -0.00010 0.00000 -0.00028 -0.00029 2.15863 A9 1.96855 0.00002 0.00000 -0.00006 -0.00007 1.96847 A10 2.15558 0.00014 0.00000 0.00020 0.00019 2.15577 D1 2.89935 -0.00001 0.00000 -0.00611 -0.00611 2.89324 D2 -1.30443 -0.00003 0.00000 -0.00608 -0.00608 -1.31051 D3 0.81896 -0.00002 0.00000 -0.00633 -0.00633 0.81263 D4 2.12930 0.00884 0.00000 0.00000 0.00000 2.12930 D5 -0.99508 0.00518 0.00000 0.00846 0.00846 -0.98663 D6 -3.12257 -0.00405 0.00000 0.00936 0.00936 -3.11321 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005189 0.001800 NO RMS Displacement 0.002644 0.001200 NO Predicted change in Energy=-3.239334D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029919 -0.074616 0.113852 2 8 0 0.244903 0.609490 1.356036 3 6 0 1.322958 0.184346 2.064341 4 8 0 2.222706 0.895291 2.388953 5 1 0 -0.976653 0.176864 -0.210235 6 1 0 0.756543 0.266400 -0.625784 7 1 0 0.111082 -1.159602 0.239423 8 1 0 1.289839 -0.898173 2.285914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434308 0.000000 3 C 2.354446 1.358177 0.000000 4 O 3.305316 2.249512 1.191789 0.000000 5 H 1.086952 2.032873 3.234496 4.184234 0.000000 6 H 1.091483 2.075355 2.750333 3.410832 1.784564 7 H 1.095240 2.096287 2.570051 3.647193 1.780871 8 H 2.642631 2.056602 1.105458 2.024196 3.538849 6 7 8 6 H 0.000000 7 H 1.788487 0.000000 8 H 3.180978 2.376119 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1766191 4.8823851 4.7916149 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8630416626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001408 0.000926 -0.000314 Rot= 1.000000 0.000444 0.000354 0.000784 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127254624 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003284939 -0.003847613 0.002686927 2 8 0.003007319 0.006344183 -0.000765235 3 6 0.003829185 -0.004096358 -0.008346663 4 8 -0.003569634 0.001594808 0.006413730 5 1 -0.000000066 0.000001065 0.000000312 6 1 -0.000000992 0.000001222 -0.000000483 7 1 -0.000000335 0.000000899 -0.000000725 8 1 0.000019461 0.000001793 0.000012136 ------------------------------------------------------------------- Cartesian Forces: Max 0.008346663 RMS 0.003163756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009081259 RMS 0.002357539 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 123 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-06 DEPred=-3.24D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9728D-02 Trust test= 9.99D-01 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03625 0.09843 0.10284 0.15337 Eigenvalues --- 0.15973 0.16605 0.19228 0.23266 0.27778 Eigenvalues --- 0.33574 0.34752 0.34774 0.34865 0.36029 Eigenvalues --- 0.40238 0.922881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03955039D-03 Quartic linear search produced a step of -0.00095. Iteration 1 RMS(Cart)= 0.00024112 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71045 0.00000 0.00000 -0.00000 -0.00000 2.71045 R2 2.05404 -0.00000 -0.00000 -0.00000 -0.00000 2.05404 R3 2.06260 0.00000 0.00000 0.00000 0.00000 2.06261 R4 2.06970 -0.00000 0.00000 -0.00001 -0.00001 2.06970 R5 2.56658 0.00000 0.00000 -0.00001 -0.00001 2.56658 R6 2.25216 0.00000 -0.00000 0.00000 0.00000 2.25216 R7 2.08901 -0.00000 -0.00000 -0.00001 -0.00001 2.08901 A1 1.86155 -0.00000 -0.00000 -0.00001 -0.00001 1.86154 A2 1.91567 -0.00000 0.00000 -0.00001 -0.00001 1.91565 A3 1.94131 0.00000 0.00000 0.00002 0.00002 1.94133 A4 1.92001 -0.00000 0.00000 -0.00002 -0.00002 1.91999 A5 1.90923 0.00000 -0.00000 0.00001 0.00001 1.90924 A6 1.91545 0.00000 0.00000 0.00001 0.00001 1.91545 A7 2.00571 0.00001 -0.00000 0.00002 0.00002 2.00572 A8 2.15863 0.00002 0.00000 0.00001 0.00001 2.15865 A9 1.96847 -0.00001 0.00000 0.00014 0.00014 1.96862 A10 2.15577 0.00008 -0.00000 -0.00016 -0.00016 2.15562 D1 2.89324 0.00000 0.00001 -0.00046 -0.00046 2.89279 D2 -1.31051 -0.00000 0.00001 -0.00050 -0.00049 -1.31100 D3 0.81263 -0.00000 0.00001 -0.00049 -0.00048 0.81215 D4 2.12930 0.00908 -0.00000 0.00000 -0.00000 2.12930 D5 -0.98663 0.00499 -0.00001 -0.00003 -0.00004 -0.98666 D6 -3.11321 -0.00452 -0.00001 -0.00004 -0.00005 -3.11326 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000485 0.001800 YES RMS Displacement 0.000241 0.001200 YES Predicted change in Energy=-3.885270D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3582 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.659 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7595 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2287 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0085 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3906 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.747 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9185 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6806 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7853 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.5168 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 165.7707 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -75.0865 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 46.5603 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 122.0 -DE/DX = 0.0091 ! ! D5 D(1,2,3,8) -56.5295 -DE/DX = 0.005 ! ! D6 D(2,3,4,8) -178.3738 -DE/DX = -0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413794 RMS(Int)= 0.00216792 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00216787 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216787 Iteration 1 RMS(Cart)= 0.00146796 RMS(Int)= 0.00076930 Iteration 2 RMS(Cart)= 0.00052088 RMS(Int)= 0.00085282 Iteration 3 RMS(Cart)= 0.00018484 RMS(Int)= 0.00091680 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00094282 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095243 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095588 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095711 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095755 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029263 -0.075183 0.113833 2 8 0 0.247775 0.611644 1.353898 3 6 0 1.325110 0.184890 2.062323 4 8 0 2.219295 0.897317 2.398858 5 1 0 -0.976964 0.178386 -0.209701 6 1 0 0.755965 0.261728 -0.627607 7 1 0 0.107408 -1.160059 0.242214 8 1 0 1.293445 -0.898723 2.278682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434308 0.000000 3 C 2.354458 1.358174 0.000000 4 O 3.311093 2.249542 1.191795 0.000000 5 H 1.086952 2.032865 3.234453 4.187781 0.000000 6 H 1.091485 2.075347 2.750556 3.421228 1.784554 7 H 1.095237 2.096301 2.569919 3.652941 1.780878 8 H 2.638740 2.056663 1.105455 2.024204 3.536520 6 7 8 6 H 0.000000 7 H 1.788489 0.000000 8 H 3.175225 2.371114 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.4514343 4.8746001 4.7796261 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8454490522 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005351 0.001957 -0.000775 Rot= 1.000000 -0.000172 0.000922 -0.000197 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127498082 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003338256 -0.003837748 0.002686173 2 8 0.003390042 0.006193095 -0.000957541 3 6 0.003322770 -0.003784567 -0.007477183 4 8 -0.003510764 0.001492304 0.006074488 5 1 0.000003022 -0.000004301 -0.000006817 6 1 -0.000029318 0.000002612 -0.000006401 7 1 0.000005991 0.000013840 0.000000106 8 1 0.000156513 -0.000075234 -0.000312826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007477183 RMS 0.003004889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008915909 RMS 0.002317354 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 124 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03624 0.09843 0.10284 0.15338 Eigenvalues --- 0.15973 0.16605 0.19228 0.23265 0.27778 Eigenvalues --- 0.33574 0.34752 0.34774 0.34865 0.36029 Eigenvalues --- 0.40238 0.922881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.36197581D-06 EMin= 2.03955011D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00257912 RMS(Int)= 0.00000692 Iteration 2 RMS(Cart)= 0.00000776 RMS(Int)= 0.00000388 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000388 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71045 0.00003 0.00000 -0.00011 -0.00011 2.71034 R2 2.05404 -0.00000 0.00000 0.00001 0.00001 2.05405 R3 2.06261 -0.00001 0.00000 -0.00005 -0.00005 2.06256 R4 2.06970 -0.00001 0.00000 -0.00005 -0.00005 2.06965 R5 2.56658 -0.00018 0.00000 -0.00068 -0.00068 2.56590 R6 2.25217 -0.00003 0.00000 0.00007 0.00007 2.25224 R7 2.08901 0.00001 0.00000 0.00007 0.00007 2.08908 A1 1.86154 0.00001 0.00000 0.00029 0.00029 1.86183 A2 1.91565 0.00002 0.00000 -0.00023 -0.00023 1.91542 A3 1.94133 -0.00001 0.00000 -0.00002 -0.00002 1.94131 A4 1.91999 -0.00002 0.00000 -0.00002 -0.00002 1.91998 A5 1.90924 -0.00000 0.00000 0.00004 0.00004 1.90928 A6 1.91545 0.00000 0.00000 -0.00006 -0.00006 1.91540 A7 2.00572 0.00015 0.00000 0.00080 0.00080 2.00652 A8 2.15868 -0.00010 0.00000 -0.00028 -0.00029 2.15839 A9 1.96857 0.00002 0.00000 -0.00005 -0.00007 1.96851 A10 2.15579 0.00015 0.00000 0.00020 0.00019 2.15598 D1 2.89279 -0.00001 0.00000 -0.00603 -0.00603 2.88676 D2 -1.31100 -0.00002 0.00000 -0.00601 -0.00601 -1.31701 D3 0.81215 -0.00001 0.00000 -0.00625 -0.00625 0.80590 D4 2.14675 0.00892 0.00000 0.00000 0.00000 2.14675 D5 -0.97706 0.00521 0.00000 0.00836 0.00836 -0.96870 D6 -3.12194 -0.00409 0.00000 0.00925 0.00925 -3.11269 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004999 0.001800 NO RMS Displacement 0.002577 0.001200 NO Predicted change in Energy=-3.180840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029642 -0.075041 0.113962 2 8 0 0.249412 0.613902 1.352561 3 6 0 1.323704 0.185444 2.063885 4 8 0 2.219741 0.895920 2.399757 5 1 0 -0.977415 0.176616 -0.208496 6 1 0 0.754762 0.261776 -0.629032 7 1 0 0.109572 -1.159585 0.243826 8 1 0 1.291879 -0.899033 2.276037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434249 0.000000 3 C 2.354708 1.357815 0.000000 4 O 3.311217 2.249078 1.191834 0.000000 5 H 1.086957 2.033033 3.234029 4.188340 0.000000 6 H 1.091460 2.075110 2.753421 3.423721 1.784528 7 H 1.095212 2.096212 2.568236 3.650473 1.780890 8 H 2.635673 2.056336 1.105492 2.024374 3.532651 6 7 8 6 H 0.000000 7 H 1.788412 0.000000 8 H 3.174177 2.365506 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.4761603 4.8750691 4.7795656 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8543567395 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001428 0.000890 -0.000328 Rot= 1.000000 0.000435 0.000355 0.000766 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127501260 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003340739 -0.003838832 0.002727285 2 8 0.003055925 0.006312159 -0.000808764 3 6 0.003906787 -0.004022889 -0.008381157 4 8 -0.003639962 0.001545407 0.006451333 5 1 -0.000000411 0.000000518 -0.000000268 6 1 -0.000000742 0.000000948 0.000000071 7 1 -0.000000411 0.000000893 -0.000000357 8 1 0.000019554 0.000001796 0.000011858 ------------------------------------------------------------------- Cartesian Forces: Max 0.008381157 RMS 0.003176211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009150059 RMS 0.002375444 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 124 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-06 DEPred=-3.18D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9150D-02 Trust test= 9.99D-01 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03641 0.09844 0.10283 0.15337 Eigenvalues --- 0.15973 0.16605 0.19229 0.23246 0.27757 Eigenvalues --- 0.33573 0.34752 0.34774 0.34865 0.36022 Eigenvalues --- 0.40242 0.922951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03585458D-03 Quartic linear search produced a step of -0.00072. Iteration 1 RMS(Cart)= 0.00016240 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71034 0.00000 0.00000 0.00000 0.00000 2.71034 R2 2.05405 0.00000 -0.00000 0.00000 0.00000 2.05405 R3 2.06256 -0.00000 0.00000 0.00000 0.00000 2.06256 R4 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06965 R5 2.56590 0.00000 0.00000 -0.00000 -0.00000 2.56590 R6 2.25224 0.00000 -0.00000 0.00000 0.00000 2.25224 R7 2.08908 -0.00000 -0.00000 -0.00001 -0.00001 2.08907 A1 1.86183 0.00000 -0.00000 0.00000 0.00000 1.86183 A2 1.91542 -0.00000 0.00000 -0.00001 -0.00001 1.91540 A3 1.94131 0.00000 0.00000 0.00001 0.00001 1.94132 A4 1.91998 -0.00000 0.00000 -0.00001 -0.00001 1.91997 A5 1.90928 -0.00000 -0.00000 0.00001 0.00001 1.90929 A6 1.91540 0.00000 0.00000 0.00000 0.00000 1.91540 A7 2.00652 0.00001 -0.00000 0.00002 0.00002 2.00654 A8 2.15839 0.00002 0.00000 0.00002 0.00002 2.15840 A9 1.96851 -0.00001 0.00000 0.00014 0.00014 1.96865 A10 2.15598 0.00008 -0.00000 -0.00016 -0.00016 2.15582 D1 2.88676 0.00000 0.00000 -0.00031 -0.00031 2.88645 D2 -1.31701 -0.00000 0.00000 -0.00033 -0.00033 -1.31733 D3 0.80590 -0.00000 0.00000 -0.00033 -0.00032 0.80557 D4 2.14675 0.00915 -0.00000 0.00000 -0.00000 2.14675 D5 -0.96870 0.00503 -0.00001 -0.00002 -0.00002 -0.96872 D6 -3.11269 -0.00455 -0.00001 -0.00002 -0.00003 -3.11271 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000162 0.001200 YES Predicted change in Energy=-3.698592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4342 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3578 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6752 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7454 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2286 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0066 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.394 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7441 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9654 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6664 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7872 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.5284 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 165.3989 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -75.4589 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 46.1746 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 123.0 -DE/DX = 0.0092 ! ! D5 D(1,2,3,8) -55.5025 -DE/DX = 0.005 ! ! D6 D(2,3,4,8) -178.3438 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413725 RMS(Int)= 0.00216799 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00216794 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216794 Iteration 1 RMS(Cart)= 0.00146781 RMS(Int)= 0.00076937 Iteration 2 RMS(Cart)= 0.00052086 RMS(Int)= 0.00085291 Iteration 3 RMS(Cart)= 0.00018484 RMS(Int)= 0.00091691 Iteration 4 RMS(Cart)= 0.00006560 RMS(Int)= 0.00094293 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095254 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095599 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095722 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095766 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095782 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028973 -0.075608 0.113956 2 8 0 0.252266 0.616002 1.350438 3 6 0 1.325877 0.186001 2.061858 4 8 0 2.216220 0.897909 2.409644 5 1 0 -0.977703 0.178206 -0.208004 6 1 0 0.754221 0.257053 -0.630784 7 1 0 0.105812 -1.160033 0.246631 8 1 0 1.295630 -0.899531 2.268762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434249 0.000000 3 C 2.354722 1.357814 0.000000 4 O 3.316921 2.249111 1.191838 0.000000 5 H 1.086958 2.033035 3.234008 4.191800 0.000000 6 H 1.091460 2.075101 2.753572 3.433997 1.784522 7 H 1.095210 2.096220 2.568153 3.656168 1.780894 8 H 2.631816 2.056396 1.105488 2.024382 3.530429 6 7 8 6 H 0.000000 7 H 1.788414 0.000000 8 H 3.168308 2.360622 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7532372 4.8676558 4.7674947 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8370369703 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005319 0.001924 -0.000785 Rot= 1.000000 -0.000176 0.000923 -0.000203 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127746466 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003387165 -0.003827738 0.002723050 2 8 0.003434324 0.006155893 -0.000995125 3 6 0.003392487 -0.003717181 -0.007511998 4 8 -0.003575977 0.001445604 0.006107128 5 1 0.000003448 -0.000003283 -0.000005512 6 1 -0.000030034 0.000002569 -0.000007927 7 1 0.000005700 0.000014933 -0.000000207 8 1 0.000157216 -0.000070797 -0.000309409 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511998 RMS 0.003015771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008975563 RMS 0.002332843 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 125 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03641 0.09844 0.10283 0.15338 Eigenvalues --- 0.15973 0.16605 0.19229 0.23245 0.27757 Eigenvalues --- 0.33573 0.34752 0.34774 0.34865 0.36022 Eigenvalues --- 0.40243 0.922951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.25078000D-06 EMin= 2.03585612D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00261874 RMS(Int)= 0.00000690 Iteration 2 RMS(Cart)= 0.00000794 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71034 0.00003 0.00000 -0.00011 -0.00011 2.71023 R2 2.05405 -0.00000 0.00000 0.00001 0.00001 2.05406 R3 2.06256 -0.00001 0.00000 -0.00005 -0.00005 2.06252 R4 2.06965 -0.00001 0.00000 -0.00005 -0.00005 2.06959 R5 2.56590 -0.00018 0.00000 -0.00068 -0.00068 2.56521 R6 2.25225 -0.00003 0.00000 0.00008 0.00008 2.25233 R7 2.08907 0.00001 0.00000 0.00006 0.00006 2.08913 A1 1.86183 0.00000 0.00000 0.00027 0.00027 1.86210 A2 1.91540 0.00002 0.00000 -0.00022 -0.00022 1.91518 A3 1.94132 -0.00001 0.00000 -0.00001 -0.00001 1.94131 A4 1.91997 -0.00002 0.00000 -0.00003 -0.00003 1.91993 A5 1.90929 -0.00000 0.00000 0.00005 0.00005 1.90935 A6 1.91540 0.00000 0.00000 -0.00005 -0.00005 1.91535 A7 2.00654 0.00015 0.00000 0.00084 0.00084 2.00738 A8 2.15844 -0.00010 0.00000 -0.00030 -0.00031 2.15813 A9 1.96860 0.00002 0.00000 -0.00004 -0.00006 1.96855 A10 2.15599 0.00015 0.00000 0.00020 0.00019 2.15618 D1 2.88645 -0.00002 0.00000 -0.00628 -0.00628 2.88017 D2 -1.31733 -0.00003 0.00000 -0.00628 -0.00628 -1.32362 D3 0.80557 -0.00001 0.00000 -0.00650 -0.00650 0.79907 D4 2.16421 0.00898 0.00000 0.00000 0.00000 2.16421 D5 -0.95912 0.00524 0.00000 0.00824 0.00824 -0.95088 D6 -3.12140 -0.00413 0.00000 0.00912 0.00912 -3.11228 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.004589 0.001800 NO RMS Displacement 0.002616 0.001200 NO Predicted change in Energy=-3.125369D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029373 -0.075464 0.114043 2 8 0 0.253998 0.618260 1.349030 3 6 0 1.324467 0.186518 2.063433 4 8 0 2.216694 0.896466 2.410538 5 1 0 -0.978188 0.176387 -0.206701 6 1 0 0.752910 0.257178 -0.632334 7 1 0 0.108097 -1.159547 0.248158 8 1 0 1.293946 -0.899797 2.266333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434191 0.000000 3 C 2.355000 1.357453 0.000000 4 O 3.317064 2.248638 1.191880 0.000000 5 H 1.086962 2.033184 3.233548 4.192342 0.000000 6 H 1.091436 2.074873 2.756597 3.436630 1.784486 7 H 1.095181 2.096141 2.566450 3.653663 1.780908 8 H 2.628883 2.056073 1.105522 2.024554 3.526566 6 7 8 6 H 0.000000 7 H 1.788340 0.000000 8 H 3.167583 2.355151 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7789459 4.8680673 4.7673856 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8457144524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001498 0.000890 -0.000384 Rot= 1.000000 0.000442 0.000363 0.000786 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127749589 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003393775 -0.003821502 0.002762688 2 8 0.003101188 0.006267760 -0.000852572 3 6 0.003980414 -0.003941197 -0.008399788 4 8 -0.003705831 0.001492536 0.006478207 5 1 -0.000001282 -0.000000854 -0.000001883 6 1 -0.000000055 0.000000302 0.000001553 7 1 -0.000000563 0.000000984 0.000000631 8 1 0.000019904 0.000001971 0.000011164 ------------------------------------------------------------------- Cartesian Forces: Max 0.008399788 RMS 0.003183583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009205674 RMS 0.002389927 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 125 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.12D-06 DEPred=-3.13D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9633D-02 Trust test= 9.99D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03636 0.09846 0.10284 0.15338 Eigenvalues --- 0.15975 0.16608 0.19231 0.23221 0.27740 Eigenvalues --- 0.33573 0.34753 0.34774 0.34865 0.36018 Eigenvalues --- 0.40249 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04171463D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.00008087 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71023 0.00000 0.00000 0.00000 0.00000 2.71023 R2 2.05406 0.00000 -0.00000 0.00000 0.00000 2.05406 R3 2.06252 -0.00000 0.00000 -0.00000 -0.00000 2.06251 R4 2.06959 -0.00000 0.00000 -0.00000 -0.00000 2.06959 R5 2.56521 0.00000 0.00000 0.00000 0.00000 2.56522 R6 2.25233 0.00000 -0.00000 -0.00000 -0.00000 2.25232 R7 2.08913 -0.00000 -0.00000 -0.00001 -0.00001 2.08912 A1 1.86210 0.00001 -0.00000 0.00003 0.00003 1.86213 A2 1.91518 -0.00000 0.00000 -0.00002 -0.00001 1.91516 A3 1.94131 -0.00000 0.00000 -0.00002 -0.00002 1.94129 A4 1.91993 -0.00000 0.00000 0.00001 0.00001 1.91994 A5 1.90935 -0.00000 -0.00000 -0.00001 -0.00001 1.90934 A6 1.91535 0.00000 0.00000 0.00000 0.00000 1.91535 A7 2.00738 0.00001 -0.00000 0.00003 0.00003 2.00741 A8 2.15813 0.00003 0.00000 0.00003 0.00003 2.15815 A9 1.96855 -0.00001 0.00000 0.00014 0.00014 1.96869 A10 2.15618 0.00009 -0.00000 -0.00016 -0.00016 2.15602 D1 2.88017 0.00000 0.00000 0.00006 0.00007 2.88024 D2 -1.32362 0.00000 0.00000 0.00008 0.00008 -1.32353 D3 0.79907 -0.00000 0.00000 0.00006 0.00007 0.79914 D4 2.16421 0.00921 -0.00000 0.00000 -0.00000 2.16421 D5 -0.95088 0.00506 -0.00001 0.00002 0.00001 -0.95087 D6 -3.11228 -0.00458 -0.00001 0.00002 0.00001 -3.11227 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-4.046467D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4342 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3575 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.6905 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7317 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2289 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0041 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3976 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7415 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0145 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6517 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7895 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.5402 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 165.0216 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -75.8378 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 45.7834 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 124.0 -DE/DX = 0.0092 ! ! D5 D(1,2,3,8) -54.4815 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.3203 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413653 RMS(Int)= 0.00216807 Iteration 2 RMS(Cart)= 0.00001531 RMS(Int)= 0.00216801 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216801 Iteration 1 RMS(Cart)= 0.00146765 RMS(Int)= 0.00076945 Iteration 2 RMS(Cart)= 0.00052084 RMS(Int)= 0.00085300 Iteration 3 RMS(Cart)= 0.00018485 RMS(Int)= 0.00091701 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094304 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095265 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095611 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095734 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095778 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028670 -0.076037 0.114062 2 8 0 0.256783 0.620248 1.346970 3 6 0 1.326674 0.187094 2.061389 4 8 0 2.213016 0.898486 2.420418 5 1 0 -0.978424 0.178133 -0.206328 6 1 0 0.752488 0.252330 -0.633931 7 1 0 0.104112 -1.160001 0.250989 8 1 0 1.297978 -0.900253 2.258931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434193 0.000000 3 C 2.355023 1.357455 0.000000 4 O 3.322701 2.248679 1.191882 0.000000 5 H 1.086964 2.033209 3.233589 4.195712 0.000000 6 H 1.091435 2.074863 2.756573 3.446695 1.784490 7 H 1.095180 2.096132 2.566490 3.659408 1.780906 8 H 2.625059 2.056133 1.105518 2.024558 3.524546 6 7 8 6 H 0.000000 7 H 1.788339 0.000000 8 H 3.161433 2.350450 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.0584101 4.8609537 4.7552688 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8285755206 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005248 0.001866 -0.000765 Rot= 1.000000 -0.000191 0.000918 -0.000235 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127996185 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003429291 -0.003814250 0.002757457 2 8 0.003473123 0.006111088 -0.001031978 3 6 0.003456343 -0.003644584 -0.007534728 4 8 -0.003636537 0.001396875 0.006129548 5 1 0.000004498 -0.000001284 -0.000002964 6 1 -0.000031221 0.000002968 -0.000010539 7 1 0.000005486 0.000015869 -0.000001281 8 1 0.000157598 -0.000066681 -0.000305516 ------------------------------------------------------------------- Cartesian Forces: Max 0.007534728 RMS 0.003022537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009022056 RMS 0.002344919 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 126 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03636 0.09847 0.10284 0.15340 Eigenvalues --- 0.15976 0.16608 0.19231 0.23220 0.27740 Eigenvalues --- 0.33573 0.34753 0.34774 0.34865 0.36018 Eigenvalues --- 0.40250 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.14505185D-06 EMin= 2.04171535D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00262641 RMS(Int)= 0.00000685 Iteration 2 RMS(Cart)= 0.00000800 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000368 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71023 0.00004 0.00000 -0.00011 -0.00011 2.71013 R2 2.05406 -0.00000 0.00000 0.00001 0.00001 2.05407 R3 2.06251 -0.00001 0.00000 -0.00004 -0.00004 2.06247 R4 2.06959 -0.00002 0.00000 -0.00006 -0.00006 2.06953 R5 2.56522 -0.00018 0.00000 -0.00068 -0.00068 2.56453 R6 2.25233 -0.00002 0.00000 0.00008 0.00008 2.25241 R7 2.08913 0.00001 0.00000 0.00006 0.00006 2.08919 A1 1.86213 -0.00000 0.00000 0.00025 0.00025 1.86238 A2 1.91516 0.00003 0.00000 -0.00022 -0.00022 1.91495 A3 1.94130 -0.00000 0.00000 0.00000 0.00000 1.94130 A4 1.91994 -0.00002 0.00000 -0.00004 -0.00004 1.91990 A5 1.90934 0.00000 0.00000 0.00006 0.00006 1.90940 A6 1.91535 0.00000 0.00000 -0.00004 -0.00004 1.91531 A7 2.00741 0.00015 0.00000 0.00087 0.00087 2.00828 A8 2.15819 -0.00010 0.00000 -0.00031 -0.00032 2.15787 A9 1.96864 0.00002 0.00000 -0.00003 -0.00004 1.96860 A10 2.15619 0.00015 0.00000 0.00020 0.00019 2.15639 D1 2.88024 -0.00002 0.00000 -0.00641 -0.00641 2.87383 D2 -1.32353 -0.00003 0.00000 -0.00644 -0.00644 -1.32997 D3 0.79914 -0.00001 0.00000 -0.00664 -0.00664 0.79250 D4 2.18166 0.00902 0.00000 0.00000 0.00000 2.18166 D5 -0.94127 0.00527 0.00000 0.00813 0.00813 -0.93313 D6 -3.12095 -0.00415 0.00000 0.00900 0.00900 -3.11195 Item Value Threshold Converged? Maximum Force 0.000335 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.004414 0.001800 NO RMS Displacement 0.002624 0.001200 NO Predicted change in Energy=-3.072679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029081 -0.075895 0.114113 2 8 0 0.258582 0.622479 1.345516 3 6 0 1.325266 0.187577 2.062973 4 8 0 2.213493 0.897035 2.421313 5 1 0 -0.978928 0.176309 -0.204965 6 1 0 0.751111 0.252493 -0.635563 7 1 0 0.106448 -1.159514 0.252438 8 1 0 1.296244 -0.900484 2.256675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434137 0.000000 3 C 2.355328 1.357092 0.000000 4 O 3.322864 2.248199 1.191925 0.000000 5 H 1.086968 2.033345 3.233108 4.196230 0.000000 6 H 1.091412 2.074644 2.759704 3.449419 1.784448 7 H 1.095148 2.096059 2.564803 3.656919 1.780921 8 H 2.622255 2.055813 1.105550 2.024729 3.520734 6 7 8 6 H 0.000000 7 H 1.788267 0.000000 8 H 3.160944 2.345139 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.0851224 4.8613026 4.7551105 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8369916024 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001549 0.000878 -0.000425 Rot= 1.000000 0.000443 0.000368 0.000793 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127999256 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003438445 -0.003803123 0.002796691 2 8 0.003140589 0.006217573 -0.000895094 3 6 0.004047230 -0.003855691 -0.008408129 4 8 -0.003767055 0.001438375 0.006495135 5 1 -0.000001024 -0.000000398 -0.000001275 6 1 -0.000000317 0.000000578 0.000001043 7 1 -0.000000477 0.000000904 0.000000284 8 1 0.000019499 0.000001782 0.000011346 ------------------------------------------------------------------- Cartesian Forces: Max 0.008408129 RMS 0.003187350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009248256 RMS 0.002401024 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 126 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-06 DEPred=-3.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9781D-02 Trust test= 1.00D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03638 0.09849 0.10284 0.15339 Eigenvalues --- 0.15978 0.16610 0.19233 0.23199 0.27723 Eigenvalues --- 0.33572 0.34754 0.34773 0.34865 0.36013 Eigenvalues --- 0.40256 0.923071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04390988D-03 Quartic linear search produced a step of -0.00030. Iteration 1 RMS(Cart)= 0.00006466 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71013 0.00000 0.00000 0.00000 0.00000 2.71013 R2 2.05407 0.00000 -0.00000 0.00000 0.00000 2.05408 R3 2.06247 -0.00000 0.00000 -0.00000 -0.00000 2.06247 R4 2.06953 -0.00000 0.00000 -0.00000 -0.00000 2.06953 R5 2.56453 0.00000 0.00000 0.00000 0.00000 2.56453 R6 2.25241 0.00000 -0.00000 -0.00000 -0.00000 2.25241 R7 2.08919 -0.00000 -0.00000 -0.00001 -0.00001 2.08918 A1 1.86238 0.00000 -0.00000 0.00002 0.00002 1.86240 A2 1.91495 -0.00000 0.00000 -0.00002 -0.00002 1.91493 A3 1.94130 -0.00000 -0.00000 -0.00001 -0.00001 1.94129 A4 1.91990 -0.00000 0.00000 -0.00000 -0.00000 1.91990 A5 1.90940 -0.00000 -0.00000 -0.00000 -0.00000 1.90940 A6 1.91531 0.00000 0.00000 0.00000 0.00000 1.91531 A7 2.00828 0.00001 -0.00000 0.00002 0.00002 2.00831 A8 2.15787 0.00003 0.00000 0.00002 0.00002 2.15789 A9 1.96860 -0.00001 0.00000 0.00014 0.00014 1.96873 A10 2.15639 0.00009 -0.00000 -0.00016 -0.00016 2.15623 D1 2.87383 0.00000 0.00000 -0.00008 -0.00008 2.87375 D2 -1.32997 0.00000 0.00000 -0.00008 -0.00008 -1.33005 D3 0.79250 -0.00000 0.00000 -0.00009 -0.00009 0.79241 D4 2.18166 0.00925 -0.00000 0.00000 0.00000 2.18166 D5 -0.93313 0.00509 -0.00000 0.00001 0.00000 -0.93313 D6 -3.11195 -0.00460 -0.00000 0.00000 -0.00000 -3.11195 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-3.743440D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4341 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3571 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7064 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7185 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.228 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0019 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4007 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7392 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0662 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6369 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7922 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.552 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 164.6581 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -76.2019 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 45.4068 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 125.0 -DE/DX = 0.0092 ! ! D5 D(1,2,3,8) -53.4645 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.3014 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413580 RMS(Int)= 0.00216814 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00216809 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216809 Iteration 1 RMS(Cart)= 0.00146749 RMS(Int)= 0.00076953 Iteration 2 RMS(Cart)= 0.00052081 RMS(Int)= 0.00085309 Iteration 3 RMS(Cart)= 0.00018485 RMS(Int)= 0.00091711 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094315 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095276 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095622 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095745 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095789 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028393 -0.076457 0.114130 2 8 0 0.261416 0.624489 1.343411 3 6 0 1.327476 0.188156 2.060928 4 8 0 2.209767 0.898921 2.431154 5 1 0 -0.979179 0.178008 -0.204536 6 1 0 0.750619 0.247694 -0.637199 7 1 0 0.102563 -1.159935 0.255271 8 1 0 1.300242 -0.900876 2.249342 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434139 0.000000 3 C 2.355346 1.357093 0.000000 4 O 3.328416 2.248237 1.191928 0.000000 5 H 1.086970 2.033362 3.233124 4.199519 0.000000 6 H 1.091411 2.074634 2.759746 3.459480 1.784448 7 H 1.095147 2.096056 2.564792 3.662467 1.780921 8 H 2.618472 2.055872 1.105546 2.024738 3.518703 6 7 8 6 H 0.000000 7 H 1.788267 0.000000 8 H 3.154903 2.340484 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.3663553 4.8544861 4.7430387 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8202395209 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005262 0.001866 -0.000814 Rot= 1.000000 -0.000181 0.000926 -0.000207 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128246893 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003471351 -0.003788800 0.002785073 2 8 0.003509560 0.006051643 -0.001069744 3 6 0.003517469 -0.003562434 -0.007539103 4 8 -0.003692446 0.001344112 0.006141145 5 1 0.000004163 -0.000001502 -0.000003130 6 1 -0.000031243 0.000002279 -0.000010714 7 1 0.000005001 0.000016992 -0.000000760 8 1 0.000158848 -0.000062290 -0.000302767 ------------------------------------------------------------------- Cartesian Forces: Max 0.007539103 RMS 0.003023684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009055701 RMS 0.002353668 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 127 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03638 0.09849 0.10284 0.15341 Eigenvalues --- 0.15978 0.16610 0.19233 0.23199 0.27723 Eigenvalues --- 0.33572 0.34754 0.34773 0.34865 0.36013 Eigenvalues --- 0.40256 0.923071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.04304334D-06 EMin= 2.04390892D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00247326 RMS(Int)= 0.00000654 Iteration 2 RMS(Cart)= 0.00000751 RMS(Int)= 0.00000362 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000362 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71013 0.00004 0.00000 -0.00010 -0.00010 2.71003 R2 2.05408 -0.00000 0.00000 0.00001 0.00001 2.05409 R3 2.06247 -0.00001 0.00000 -0.00005 -0.00005 2.06242 R4 2.06953 -0.00002 0.00000 -0.00006 -0.00006 2.06947 R5 2.56453 -0.00018 0.00000 -0.00068 -0.00068 2.56386 R6 2.25242 -0.00002 0.00000 0.00008 0.00008 2.25250 R7 2.08918 0.00001 0.00000 0.00005 0.00005 2.08923 A1 1.86240 -0.00000 0.00000 0.00027 0.00027 1.86266 A2 1.91493 0.00003 0.00000 -0.00021 -0.00021 1.91473 A3 1.94129 -0.00001 0.00000 -0.00002 -0.00002 1.94127 A4 1.91990 -0.00002 0.00000 -0.00003 -0.00003 1.91986 A5 1.90940 0.00000 0.00000 0.00005 0.00005 1.90945 A6 1.91531 0.00000 0.00000 -0.00004 -0.00004 1.91527 A7 2.00831 0.00016 0.00000 0.00092 0.00092 2.00923 A8 2.15793 -0.00010 0.00000 -0.00031 -0.00032 2.15761 A9 1.96869 0.00002 0.00000 -0.00003 -0.00004 1.96865 A10 2.15641 0.00015 0.00000 0.00020 0.00019 2.15659 D1 2.87375 -0.00002 0.00000 -0.00607 -0.00607 2.86767 D2 -1.33005 -0.00003 0.00000 -0.00607 -0.00607 -1.33612 D3 0.79241 -0.00001 0.00000 -0.00628 -0.00628 0.78613 D4 2.19911 0.00906 0.00000 0.00000 0.00000 2.19911 D5 -0.92353 0.00528 0.00000 0.00808 0.00808 -0.91545 D6 -3.12063 -0.00417 0.00000 0.00894 0.00894 -3.11169 Item Value Threshold Converged? Maximum Force 0.000333 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.004286 0.001800 NO RMS Displacement 0.002471 0.001200 NO Predicted change in Energy=-3.021942D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028768 -0.076330 0.114173 2 8 0 0.263173 0.626572 1.342011 3 6 0 1.326099 0.188622 2.062508 4 8 0 2.210152 0.897610 2.432075 5 1 0 -0.979642 0.176360 -0.203275 6 1 0 0.749347 0.247741 -0.638733 7 1 0 0.104653 -1.159479 0.256667 8 1 0 1.298747 -0.901095 2.247074 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434086 0.000000 3 C 2.355691 1.356735 0.000000 4 O 3.328613 2.247761 1.191970 0.000000 5 H 1.086976 2.033516 3.232703 4.200007 0.000000 6 H 1.091386 2.074421 2.762760 3.462100 1.784411 7 H 1.095114 2.095967 2.563273 3.660210 1.780929 8 H 2.615788 2.055558 1.105575 2.024901 3.515135 6 7 8 6 H 0.000000 7 H 1.788194 0.000000 8 H 3.154289 2.335453 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.3945098 4.8547359 4.7427962 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8282114634 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001518 0.000815 -0.000400 Rot= 1.000000 0.000422 0.000361 0.000746 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128249914 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003475009 -0.003783196 0.002828961 2 8 0.003174061 0.006161691 -0.000936122 3 6 0.004107479 -0.003766680 -0.008406578 4 8 -0.003823570 0.001383102 0.006502473 5 1 0.000000260 0.000001657 0.000001334 6 1 -0.000001394 0.000001536 -0.000001239 7 1 -0.000000271 0.000000621 -0.000001239 8 1 0.000018444 0.000001269 0.000012410 ------------------------------------------------------------------- Cartesian Forces: Max 0.008406578 RMS 0.003187566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009278168 RMS 0.002408831 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 127 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.02D-06 DEPred=-3.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8371D-02 Trust test= 1.00D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.03671 0.09848 0.10282 0.15338 Eigenvalues --- 0.15976 0.16607 0.19234 0.23189 0.27699 Eigenvalues --- 0.33572 0.34752 0.34773 0.34864 0.36005 Eigenvalues --- 0.40258 0.923131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03114445D-03 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.00033908 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71003 0.00000 0.00000 -0.00000 -0.00000 2.71003 R2 2.05409 -0.00000 -0.00000 -0.00000 -0.00000 2.05408 R3 2.06242 0.00000 0.00000 0.00000 0.00000 2.06243 R4 2.06947 -0.00000 0.00000 -0.00001 -0.00001 2.06946 R5 2.56386 0.00000 0.00000 -0.00001 -0.00001 2.56385 R6 2.25250 0.00000 -0.00000 0.00000 0.00000 2.25250 R7 2.08923 -0.00000 -0.00000 -0.00001 -0.00001 2.08923 A1 1.86266 -0.00000 -0.00000 -0.00002 -0.00002 1.86264 A2 1.91473 0.00000 0.00000 -0.00001 -0.00001 1.91471 A3 1.94127 0.00000 0.00000 0.00004 0.00004 1.94130 A4 1.91986 -0.00000 0.00000 -0.00003 -0.00003 1.91984 A5 1.90945 0.00000 -0.00000 0.00002 0.00002 1.90947 A6 1.91527 0.00000 0.00000 0.00001 0.00001 1.91528 A7 2.00923 0.00001 -0.00000 0.00001 0.00001 2.00923 A8 2.15761 0.00002 0.00000 0.00001 0.00001 2.15762 A9 1.96865 -0.00001 0.00000 0.00014 0.00014 1.96879 A10 2.15659 0.00009 -0.00000 -0.00015 -0.00015 2.15644 D1 2.86767 -0.00000 0.00000 -0.00065 -0.00065 2.86703 D2 -1.33612 -0.00000 0.00000 -0.00070 -0.00070 -1.33682 D3 0.78613 -0.00000 0.00000 -0.00068 -0.00068 0.78545 D4 2.19911 0.00928 -0.00000 0.00000 0.00000 2.19911 D5 -0.91545 0.00510 -0.00000 -0.00004 -0.00005 -0.91550 D6 -3.11169 -0.00462 -0.00000 -0.00005 -0.00006 -3.11174 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-4.415463D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4341 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3567 -DE/DX = 0.0 ! ! R6 R(3,4) 1.192 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7227 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.7057 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2263 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4034 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.737 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1201 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6219 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7952 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.5636 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 164.3056 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -76.5542 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 45.042 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 126.0 -DE/DX = 0.0093 ! ! D5 D(1,2,3,8) -52.4514 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.2866 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413505 RMS(Int)= 0.00216822 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00216816 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216816 Iteration 1 RMS(Cart)= 0.00146733 RMS(Int)= 0.00076961 Iteration 2 RMS(Cart)= 0.00052079 RMS(Int)= 0.00085318 Iteration 3 RMS(Cart)= 0.00018486 RMS(Int)= 0.00091721 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094326 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095288 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095634 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095757 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095801 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028139 -0.076869 0.114165 2 8 0 0.266154 0.628713 1.339769 3 6 0 1.328286 0.189188 2.060472 4 8 0 2.206459 0.899235 2.441852 5 1 0 -0.979960 0.177854 -0.202644 6 1 0 0.748634 0.243127 -0.640567 7 1 0 0.101134 -1.159839 0.259479 8 1 0 1.302451 -0.901409 2.239974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434086 0.000000 3 C 2.355691 1.356730 0.000000 4 O 3.334065 2.247788 1.191976 0.000000 5 H 1.086975 2.033498 3.232618 4.203215 0.000000 6 H 1.091390 2.074415 2.763063 3.472325 1.784398 7 H 1.095111 2.095990 2.563074 3.665369 1.780939 8 H 2.612050 2.055615 1.105572 2.024920 3.512918 6 7 8 6 H 0.000000 7 H 1.788198 0.000000 8 H 3.148681 2.330731 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.6769123 4.8482178 4.7308454 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8120238183 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005348 0.001910 -0.000924 Rot= 1.000000 -0.000150 0.000944 -0.000131 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128498250 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003512723 -0.003752729 0.002806408 2 8 0.003543382 0.005978865 -0.001108176 3 6 0.003575485 -0.003471912 -0.007526289 4 8 -0.003743643 0.001287876 0.006142278 5 1 0.000002620 -0.000003580 -0.000005619 6 1 -0.000030296 0.000000790 -0.000008821 7 1 0.000004362 0.000018312 0.000001090 8 1 0.000160813 -0.000057622 -0.000300871 ------------------------------------------------------------------- Cartesian Forces: Max 0.007526289 RMS 0.003019617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009076795 RMS 0.002359167 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 128 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.03671 0.09848 0.10282 0.15339 Eigenvalues --- 0.15976 0.16606 0.19234 0.23188 0.27699 Eigenvalues --- 0.33572 0.34752 0.34773 0.34864 0.36005 Eigenvalues --- 0.40259 0.923131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.94440784D-06 EMin= 2.03114567D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00235134 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000714 RMS(Int)= 0.00000357 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000357 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71003 0.00004 0.00000 -0.00009 -0.00009 2.70994 R2 2.05409 -0.00000 0.00000 0.00001 0.00001 2.05410 R3 2.06243 -0.00001 0.00000 -0.00005 -0.00005 2.06238 R4 2.06946 -0.00002 0.00000 -0.00007 -0.00007 2.06939 R5 2.56385 -0.00018 0.00000 -0.00067 -0.00067 2.56318 R6 2.25251 -0.00003 0.00000 0.00008 0.00008 2.25258 R7 2.08923 0.00000 0.00000 0.00005 0.00005 2.08928 A1 1.86264 0.00000 0.00000 0.00028 0.00028 1.86292 A2 1.91471 0.00003 0.00000 -0.00020 -0.00020 1.91451 A3 1.94130 -0.00001 0.00000 -0.00005 -0.00005 1.94126 A4 1.91984 -0.00002 0.00000 -0.00003 -0.00003 1.91981 A5 1.90947 -0.00000 0.00000 0.00004 0.00004 1.90951 A6 1.91528 0.00000 0.00000 -0.00004 -0.00004 1.91524 A7 2.00923 0.00016 0.00000 0.00096 0.00096 2.01019 A8 2.15765 -0.00010 0.00000 -0.00031 -0.00032 2.15733 A9 1.96874 0.00002 0.00000 -0.00002 -0.00003 1.96871 A10 2.15662 0.00015 0.00000 0.00019 0.00018 2.15680 D1 2.86703 -0.00002 0.00000 -0.00581 -0.00581 2.86122 D2 -1.33682 -0.00002 0.00000 -0.00579 -0.00579 -1.34261 D3 0.78545 -0.00001 0.00000 -0.00600 -0.00600 0.77945 D4 2.21657 0.00908 0.00000 0.00000 0.00000 2.21657 D5 -0.90589 0.00529 0.00000 0.00801 0.00801 -0.89788 D6 -3.12042 -0.00418 0.00000 0.00887 0.00887 -3.11156 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.004260 0.001800 NO RMS Displacement 0.002349 0.001200 NO Predicted change in Energy=-2.972844D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028483 -0.076755 0.114197 2 8 0 0.267883 0.630669 1.338410 3 6 0 1.326935 0.189635 2.062050 4 8 0 2.206769 0.898036 2.442791 5 1 0 -0.980392 0.176350 -0.201460 6 1 0 0.747441 0.243084 -0.642029 7 1 0 0.103028 -1.159407 0.260822 8 1 0 1.301149 -0.901612 2.237719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434037 0.000000 3 C 2.356071 1.356376 0.000000 4 O 3.334291 2.247314 1.192016 0.000000 5 H 1.086982 2.033666 3.232245 4.203676 0.000000 6 H 1.091363 2.074208 2.765992 3.474869 1.784365 7 H 1.095076 2.095889 2.561696 3.663303 1.780941 8 H 2.609486 2.055306 1.105598 2.025077 3.509562 6 7 8 6 H 0.000000 7 H 1.788125 0.000000 8 H 3.147995 2.325957 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.7063883 4.8483760 4.7305302 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8195789849 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001496 0.000762 -0.000384 Rot= 1.000000 0.000405 0.000356 0.000708 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128501222 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003511902 -0.003751241 0.002854157 2 8 0.003205787 0.006091346 -0.000977916 3 6 0.004164573 -0.003668807 -0.008386686 4 8 -0.003875337 0.001324160 0.006499190 5 1 0.000000065 0.000001346 0.000001030 6 1 -0.000001267 0.000001361 -0.000000934 7 1 -0.000000328 0.000000601 -0.000001027 8 1 0.000018410 0.000001234 0.000012186 ------------------------------------------------------------------- Cartesian Forces: Max 0.008386686 RMS 0.003182251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009295600 RMS 0.002413399 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 128 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-06 DEPred=-2.97D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 8.4853D-01 4.7230D-02 Trust test= 1.00D+00 RLast= 1.57D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03699 0.09847 0.10280 0.15337 Eigenvalues --- 0.15975 0.16604 0.19235 0.23178 0.27678 Eigenvalues --- 0.33572 0.34751 0.34774 0.34864 0.35997 Eigenvalues --- 0.40260 0.923181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.02088214D-03 Quartic linear search produced a step of -0.00008. Iteration 1 RMS(Cart)= 0.00029182 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70994 0.00000 0.00000 -0.00000 -0.00000 2.70994 R2 2.05410 -0.00000 -0.00000 -0.00000 -0.00000 2.05410 R3 2.06238 0.00000 0.00000 0.00000 0.00000 2.06238 R4 2.06939 -0.00000 0.00000 -0.00001 -0.00001 2.06939 R5 2.56318 0.00000 0.00000 -0.00001 -0.00001 2.56317 R6 2.25258 0.00000 -0.00000 0.00000 0.00000 2.25259 R7 2.08928 -0.00000 -0.00000 -0.00001 -0.00001 2.08927 A1 1.86292 -0.00000 -0.00000 -0.00002 -0.00002 1.86290 A2 1.91451 0.00000 0.00000 -0.00001 -0.00001 1.91450 A3 1.94126 0.00000 0.00000 0.00003 0.00003 1.94129 A4 1.91981 -0.00000 0.00000 -0.00002 -0.00002 1.91979 A5 1.90951 0.00000 -0.00000 0.00002 0.00002 1.90953 A6 1.91524 0.00000 0.00000 0.00001 0.00001 1.91525 A7 2.01019 0.00001 -0.00000 0.00001 0.00001 2.01020 A8 2.15733 0.00002 0.00000 0.00001 0.00001 2.15734 A9 1.96871 -0.00001 0.00000 0.00014 0.00014 1.96885 A10 2.15680 0.00009 -0.00000 -0.00015 -0.00015 2.15665 D1 2.86122 -0.00000 0.00000 -0.00056 -0.00056 2.86065 D2 -1.34261 -0.00000 0.00000 -0.00061 -0.00061 -1.34322 D3 0.77945 -0.00000 0.00000 -0.00059 -0.00059 0.77886 D4 2.21657 0.00930 -0.00000 0.00000 0.00000 2.21657 D5 -0.89788 0.00511 -0.00000 -0.00003 -0.00003 -0.89791 D6 -3.11156 -0.00462 -0.00000 -0.00004 -0.00004 -3.11160 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000597 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-4.158134D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0914 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3564 -DE/DX = 0.0 ! ! R6 R(3,4) 1.192 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7374 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6933 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2258 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.997 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4068 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7352 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1755 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6061 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7987 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.5757 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 163.9356 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -76.9261 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 44.6591 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 127.0 -DE/DX = 0.0093 ! ! D5 D(1,2,3,8) -51.4447 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.279 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413427 RMS(Int)= 0.00216829 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00216824 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216824 Iteration 1 RMS(Cart)= 0.00146714 RMS(Int)= 0.00076968 Iteration 2 RMS(Cart)= 0.00052076 RMS(Int)= 0.00085326 Iteration 3 RMS(Cart)= 0.00018486 RMS(Int)= 0.00091731 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094336 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095299 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095645 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095768 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095812 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027849 -0.077290 0.114198 2 8 0 0.270861 0.632772 1.336171 3 6 0 1.329138 0.190211 2.060006 4 8 0 2.202977 0.899604 2.452540 5 1 0 -0.980693 0.177890 -0.200851 6 1 0 0.746742 0.238440 -0.643816 7 1 0 0.099462 -1.159752 0.263647 8 1 0 1.304961 -0.901875 2.230604 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434037 0.000000 3 C 2.356073 1.356373 0.000000 4 O 3.339663 2.247343 1.192022 0.000000 5 H 1.086982 2.033653 3.232173 4.206793 0.000000 6 H 1.091366 2.074201 2.766255 3.484993 1.784353 7 H 1.095074 2.095908 2.561525 3.668375 1.780949 8 H 2.605787 2.055362 1.105595 2.025096 3.507432 6 7 8 6 H 0.000000 7 H 1.788128 0.000000 8 H 3.142326 2.321346 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.9905074 4.8420743 4.7186744 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8036937715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005323 0.001884 -0.000944 Rot= 1.000000 -0.000151 0.000945 -0.000130 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128749923 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003543251 -0.003719033 0.002827800 2 8 0.003569819 0.005904354 -0.001144319 3 6 0.003625419 -0.003380728 -0.007506672 4 8 -0.003789825 0.001231949 0.006134516 5 1 0.000002893 -0.000002792 -0.000004548 6 1 -0.000030770 0.000000607 -0.000010083 7 1 0.000003991 0.000019261 0.000000820 8 1 0.000161724 -0.000053618 -0.000297513 ------------------------------------------------------------------- Cartesian Forces: Max 0.007506672 RMS 0.003012831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009085564 RMS 0.002361460 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 129 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03698 0.09847 0.10280 0.15338 Eigenvalues --- 0.15975 0.16604 0.19235 0.23177 0.27677 Eigenvalues --- 0.33572 0.34751 0.34774 0.34864 0.35997 Eigenvalues --- 0.40261 0.923181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.84877783D-06 EMin= 2.02088755D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245897 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000753 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70994 0.00004 0.00000 -0.00009 -0.00009 2.70985 R2 2.05410 -0.00000 0.00000 0.00001 0.00001 2.05411 R3 2.06238 -0.00001 0.00000 -0.00004 -0.00004 2.06234 R4 2.06939 -0.00002 0.00000 -0.00007 -0.00007 2.06932 R5 2.56317 -0.00018 0.00000 -0.00067 -0.00067 2.56250 R6 2.25259 -0.00002 0.00000 0.00008 0.00008 2.25268 R7 2.08927 0.00000 0.00000 0.00005 0.00005 2.08932 A1 1.86290 0.00000 0.00000 0.00024 0.00024 1.86314 A2 1.91450 0.00003 0.00000 -0.00019 -0.00019 1.91430 A3 1.94129 -0.00001 0.00000 -0.00001 -0.00001 1.94127 A4 1.91979 -0.00002 0.00000 -0.00005 -0.00005 1.91974 A5 1.90953 -0.00000 0.00000 0.00005 0.00005 1.90958 A6 1.91525 0.00000 0.00000 -0.00003 -0.00003 1.91522 A7 2.01020 0.00017 0.00000 0.00098 0.00098 2.01118 A8 2.15738 -0.00010 0.00000 -0.00033 -0.00034 2.15704 A9 1.96880 0.00002 0.00000 -0.00001 -0.00002 1.96878 A10 2.15683 0.00015 0.00000 0.00020 0.00019 2.15702 D1 2.86065 -0.00002 0.00000 -0.00624 -0.00624 2.85442 D2 -1.34322 -0.00002 0.00000 -0.00626 -0.00626 -1.34948 D3 0.77886 -0.00001 0.00000 -0.00644 -0.00644 0.77242 D4 2.23402 0.00909 0.00000 0.00000 0.00000 2.23402 D5 -0.88831 0.00530 0.00000 0.00789 0.00789 -0.88041 D6 -3.12028 -0.00419 0.00000 0.00874 0.00874 -3.11154 Item Value Threshold Converged? Maximum Force 0.000328 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.004021 0.001800 NO RMS Displacement 0.002457 0.001200 NO Predicted change in Energy=-2.925099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028234 -0.077169 0.114183 2 8 0 0.272721 0.634780 1.334706 3 6 0 1.327769 0.190618 2.061599 4 8 0 2.203347 0.898310 2.453459 5 1 0 -0.981176 0.176271 -0.199509 6 1 0 0.745382 0.238529 -0.645463 7 1 0 0.101589 -1.159299 0.264903 8 1 0 1.303431 -0.902041 2.228622 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433989 0.000000 3 C 2.356466 1.356016 0.000000 4 O 3.339894 2.246858 1.192065 0.000000 5 H 1.086988 2.033791 3.231725 4.207228 0.000000 6 H 1.091342 2.074004 2.769414 3.487734 1.784308 7 H 1.095035 2.095826 2.560061 3.666186 1.780956 8 H 2.603343 2.055059 1.105619 2.025257 3.503998 6 7 8 6 H 0.000000 7 H 1.788059 0.000000 8 H 3.142082 2.316635 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.0204968 4.8422041 4.7183529 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8111323348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001592 0.000782 -0.000464 Rot= 1.000000 0.000422 0.000368 0.000749 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128752847 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003550097 -0.003706768 0.002871905 2 8 0.003236017 0.006006176 -0.001020612 3 6 0.004219381 -0.003562252 -0.008348677 4 8 -0.003922414 0.001261636 0.006485714 5 1 -0.000001893 -0.000001664 -0.000002681 6 1 0.000000251 0.000000083 0.000002384 7 1 -0.000000556 0.000000939 0.000001167 8 1 0.000019312 0.000001851 0.000010801 ------------------------------------------------------------------- Cartesian Forces: Max 0.008348677 RMS 0.003171580 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009301008 RMS 0.002414850 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 129 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8370D-02 Trust test= 1.00D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.03681 0.09851 0.10282 0.15340 Eigenvalues --- 0.15979 0.16610 0.19237 0.23151 0.27667 Eigenvalues --- 0.33570 0.34754 0.34773 0.34864 0.35996 Eigenvalues --- 0.40268 0.923221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.03137413D-03 Quartic linear search produced a step of -0.00007. Iteration 1 RMS(Cart)= 0.00015289 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70985 0.00000 0.00000 0.00000 0.00000 2.70985 R2 2.05411 0.00000 -0.00000 0.00001 0.00001 2.05411 R3 2.06234 -0.00000 0.00000 -0.00001 -0.00001 2.06233 R4 2.06932 -0.00000 0.00000 -0.00000 -0.00000 2.06932 R5 2.56250 0.00001 0.00000 0.00001 0.00001 2.56251 R6 2.25268 0.00000 -0.00000 -0.00001 -0.00001 2.25267 R7 2.08932 -0.00000 -0.00000 -0.00001 -0.00001 2.08931 A1 1.86314 0.00001 -0.00000 0.00005 0.00005 1.86319 A2 1.91430 -0.00000 0.00000 -0.00002 -0.00002 1.91429 A3 1.94127 -0.00000 0.00000 -0.00003 -0.00003 1.94124 A4 1.91974 0.00000 0.00000 0.00001 0.00001 1.91975 A5 1.90958 -0.00000 -0.00000 -0.00001 -0.00001 1.90957 A6 1.91522 0.00000 0.00000 -0.00000 -0.00000 1.91522 A7 2.01118 0.00001 -0.00000 0.00002 0.00002 2.01120 A8 2.15704 0.00003 0.00000 0.00003 0.00003 2.15707 A9 1.96878 -0.00001 0.00000 0.00013 0.00013 1.96891 A10 2.15702 0.00009 -0.00000 -0.00016 -0.00016 2.15686 D1 2.85442 0.00000 0.00000 0.00023 0.00023 2.85465 D2 -1.34948 0.00000 0.00000 0.00026 0.00026 -1.34922 D3 0.77242 -0.00000 0.00000 0.00023 0.00023 0.77265 D4 2.23402 0.00930 -0.00000 0.00000 0.00000 2.23402 D5 -0.88041 0.00512 -0.00000 0.00003 0.00003 -0.88038 D6 -3.11154 -0.00463 -0.00000 0.00003 0.00003 -3.11151 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-4.618622D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.356 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.75 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6816 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2267 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9929 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4108 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7338 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.232 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5894 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8029 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.5882 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 163.546 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -77.3196 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 44.2565 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 128.0 -DE/DX = 0.0093 ! ! D5 D(1,2,3,8) -50.444 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.2781 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413344 RMS(Int)= 0.00216836 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00216830 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216830 Iteration 1 RMS(Cart)= 0.00146694 RMS(Int)= 0.00076976 Iteration 2 RMS(Cart)= 0.00052072 RMS(Int)= 0.00085335 Iteration 3 RMS(Cart)= 0.00018486 RMS(Int)= 0.00091740 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094347 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095309 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095655 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095779 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095823 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027521 -0.077720 0.114233 2 8 0 0.275528 0.636667 1.332623 3 6 0 1.330034 0.191226 2.059529 4 8 0 2.199320 0.900028 2.463215 5 1 0 -0.981377 0.178117 -0.199167 6 1 0 0.744950 0.233632 -0.646935 7 1 0 0.097539 -1.159674 0.267779 8 1 0 1.307782 -0.902274 2.221224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433992 0.000000 3 C 2.356491 1.356020 0.000000 4 O 3.345209 2.246903 1.192067 0.000000 5 H 1.086990 2.033829 3.231795 4.210258 0.000000 6 H 1.091339 2.073992 2.769308 3.497472 1.784316 7 H 1.095036 2.095809 2.560145 3.671485 1.780951 8 H 2.599686 2.055115 1.105614 2.025264 3.502255 6 7 8 6 H 0.000000 7 H 1.788056 0.000000 8 H 3.135825 2.312334 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.3069690 4.8360328 4.7065534 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7952369918 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005174 0.001784 -0.000864 Rot= 1.000000 -0.000187 0.000929 -0.000208 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129001582 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003562167 -0.003688472 0.002849524 2 8 0.003588670 0.005829145 -0.001177784 3 6 0.003666491 -0.003289641 -0.007480759 4 8 -0.003830772 0.001176884 0.006118005 5 1 0.000005223 0.000001120 0.000000471 6 1 -0.000032785 0.000001666 -0.000014820 7 1 0.000003795 0.000019748 -0.000001739 8 1 0.000161545 -0.000050451 -0.000292898 ------------------------------------------------------------------- Cartesian Forces: Max 0.007480759 RMS 0.003003408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009082153 RMS 0.002360591 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 130 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00203 0.03681 0.09851 0.10282 0.15341 Eigenvalues --- 0.15979 0.16610 0.19237 0.23150 0.27667 Eigenvalues --- 0.33570 0.34754 0.34773 0.34864 0.35996 Eigenvalues --- 0.40268 0.923221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.76376851D-06 EMin= 2.03137916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00258637 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000801 RMS(Int)= 0.00000336 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000336 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70985 0.00004 0.00000 -0.00009 -0.00009 2.70976 R2 2.05411 -0.00001 0.00000 0.00001 0.00001 2.05412 R3 2.06233 -0.00001 0.00000 -0.00004 -0.00004 2.06229 R4 2.06932 -0.00002 0.00000 -0.00008 -0.00008 2.06924 R5 2.56251 -0.00018 0.00000 -0.00068 -0.00068 2.56183 R6 2.25268 -0.00002 0.00000 0.00009 0.00009 2.25276 R7 2.08931 0.00000 0.00000 0.00004 0.00004 2.08935 A1 1.86319 -0.00001 0.00000 0.00020 0.00020 1.86338 A2 1.91429 0.00004 0.00000 -0.00018 -0.00018 1.91411 A3 1.94124 -0.00000 0.00000 0.00002 0.00002 1.94126 A4 1.91975 -0.00002 0.00000 -0.00007 -0.00007 1.91968 A5 1.90957 0.00000 0.00000 0.00007 0.00007 1.90963 A6 1.91522 -0.00000 0.00000 -0.00002 -0.00002 1.91519 A7 2.01120 0.00016 0.00000 0.00100 0.00100 2.01220 A8 2.15711 -0.00011 0.00000 -0.00035 -0.00036 2.15675 A9 1.96887 0.00002 0.00000 0.00000 -0.00001 1.96886 A10 2.15704 0.00015 0.00000 0.00020 0.00019 2.15723 D1 2.85465 -0.00002 0.00000 -0.00667 -0.00667 2.84798 D2 -1.34922 -0.00003 0.00000 -0.00674 -0.00674 -1.35596 D3 0.77265 -0.00001 0.00000 -0.00688 -0.00688 0.76577 D4 2.25147 0.00908 0.00000 0.00000 0.00000 2.25147 D5 -0.87077 0.00529 0.00000 0.00778 0.00778 -0.86300 D6 -3.12019 -0.00419 0.00000 0.00861 0.00861 -3.11158 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004471 0.001800 NO RMS Displacement 0.002584 0.001200 NO Predicted change in Energy=-2.882701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027948 -0.077591 0.114170 2 8 0 0.277521 0.638729 1.331050 3 6 0 1.328645 0.191593 2.061136 4 8 0 2.199750 0.898642 2.464111 5 1 0 -0.981911 0.176382 -0.197662 6 1 0 0.743422 0.233853 -0.648770 7 1 0 0.099905 -1.159200 0.268948 8 1 0 1.306017 -0.902407 2.219516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433944 0.000000 3 C 2.356894 1.355662 0.000000 4 O 3.345441 2.246407 1.192112 0.000000 5 H 1.086995 2.033935 3.231264 4.210660 0.000000 6 H 1.091319 2.073807 2.772700 3.500409 1.784257 7 H 1.094994 2.095747 2.558590 3.669170 1.780963 8 H 2.597357 2.054818 1.105637 2.025429 3.498735 6 7 8 6 H 0.000000 7 H 1.787992 0.000000 8 H 3.136027 2.307675 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.3373400 4.8361423 4.7062336 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8025828567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001689 0.000802 -0.000545 Rot= 1.000000 0.000439 0.000381 0.000790 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129004465 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003577348 -0.003665118 0.002889678 2 8 0.003259293 0.005919599 -0.001060722 3 6 0.004265544 -0.003455460 -0.008303935 4 8 -0.003964315 0.001199884 0.006463458 5 1 -0.000001971 -0.000001735 -0.000002763 6 1 0.000000271 0.000000112 0.000002467 7 1 -0.000000510 0.000000942 0.000001236 8 1 0.000019037 0.000001776 0.000010581 ------------------------------------------------------------------- Cartesian Forces: Max 0.008303935 RMS 0.003158278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009294345 RMS 0.002413161 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 130 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.88D-06 DEPred=-2.88D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9634D-02 Trust test= 1.00D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03658 0.09857 0.10285 0.15342 Eigenvalues --- 0.15986 0.16619 0.19239 0.23126 0.27657 Eigenvalues --- 0.33568 0.34757 0.34773 0.34865 0.35995 Eigenvalues --- 0.40278 0.923251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.04276535D-03 Quartic linear search produced a step of 0.00022. Iteration 1 RMS(Cart)= 0.00014978 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70976 0.00000 -0.00000 0.00000 0.00000 2.70977 R2 2.05412 0.00000 0.00000 0.00001 0.00001 2.05413 R3 2.06229 -0.00000 -0.00000 -0.00001 -0.00001 2.06229 R4 2.06924 -0.00000 -0.00000 -0.00000 -0.00000 2.06924 R5 2.56183 0.00001 -0.00000 0.00001 0.00001 2.56184 R6 2.25276 -0.00000 0.00000 -0.00001 -0.00001 2.25276 R7 2.08935 -0.00000 0.00000 -0.00001 -0.00001 2.08934 A1 1.86338 0.00001 0.00000 0.00005 0.00005 1.86343 A2 1.91411 -0.00000 -0.00000 -0.00002 -0.00002 1.91409 A3 1.94126 -0.00000 0.00000 -0.00003 -0.00003 1.94123 A4 1.91968 0.00000 -0.00000 0.00001 0.00001 1.91969 A5 1.90963 -0.00000 0.00000 -0.00001 -0.00001 1.90962 A6 1.91519 0.00000 -0.00000 -0.00000 -0.00000 1.91519 A7 2.01220 0.00001 0.00000 0.00002 0.00002 2.01222 A8 2.15675 0.00003 -0.00000 0.00003 0.00003 2.15678 A9 1.96886 -0.00001 -0.00000 0.00013 0.00013 1.96899 A10 2.15723 0.00009 0.00000 -0.00016 -0.00016 2.15707 D1 2.84798 0.00000 -0.00000 0.00022 0.00022 2.84820 D2 -1.35596 0.00000 -0.00000 0.00026 0.00026 -1.35570 D3 0.76577 -0.00000 -0.00000 0.00023 0.00022 0.76600 D4 2.25147 0.00929 0.00000 0.00000 0.00000 2.25147 D5 -0.86300 0.00512 0.00000 0.00004 0.00004 -0.86296 D6 -3.11158 -0.00462 0.00000 0.00004 0.00004 -3.11154 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000457 0.001800 YES RMS Displacement 0.000150 0.001200 YES Predicted change in Energy=-4.565193D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4339 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3557 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7639 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6702 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2261 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9895 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.414 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7325 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2904 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5728 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8074 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6004 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 163.177 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -77.6909 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 43.8755 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 129.0 -DE/DX = 0.0093 ! ! D5 D(1,2,3,8) -49.4461 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.2802 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413262 RMS(Int)= 0.00216843 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00216837 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216837 Iteration 1 RMS(Cart)= 0.00146675 RMS(Int)= 0.00076983 Iteration 2 RMS(Cart)= 0.00052069 RMS(Int)= 0.00085343 Iteration 3 RMS(Cart)= 0.00018486 RMS(Int)= 0.00091750 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094357 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095320 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095666 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095789 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095833 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027238 -0.078136 0.114226 2 8 0 0.280345 0.640602 1.328951 3 6 0 1.330921 0.192206 2.059062 4 8 0 2.195644 0.900270 2.473831 5 1 0 -0.982109 0.178237 -0.197314 6 1 0 0.742972 0.228958 -0.650228 7 1 0 0.095866 -1.159552 0.271835 8 1 0 1.310420 -0.902586 2.212138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433947 0.000000 3 C 2.356918 1.355666 0.000000 4 O 3.350672 2.246452 1.192113 0.000000 5 H 1.086998 2.033975 3.231336 4.213604 0.000000 6 H 1.091316 2.073794 2.772595 3.510079 1.784266 7 H 1.094994 2.095730 2.558669 3.674333 1.780958 8 H 2.593744 2.054873 1.105632 2.025437 3.497045 6 7 8 6 H 0.000000 7 H 1.787989 0.000000 8 H 3.129781 2.303464 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.6251931 4.8301512 4.6945802 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7870182883 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005163 0.001769 -0.000896 Rot= 1.000000 -0.000183 0.000933 -0.000197 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129252917 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003583857 -0.003643686 0.002862826 2 8 0.003606447 0.005738259 -0.001212499 3 6 0.003706086 -0.003189368 -0.007435683 4 8 -0.003866936 0.001118013 0.006091476 5 1 0.000005303 0.000001553 0.000001161 6 1 -0.000033024 0.000001243 -0.000015695 7 1 0.000003329 0.000020619 -0.000001796 8 1 0.000162652 -0.000046633 -0.000289789 ------------------------------------------------------------------- Cartesian Forces: Max 0.007435683 RMS 0.002988455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009067127 RMS 0.002356712 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 131 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03658 0.09857 0.10285 0.15344 Eigenvalues --- 0.15986 0.16619 0.19239 0.23125 0.27656 Eigenvalues --- 0.33568 0.34757 0.34773 0.34865 0.35995 Eigenvalues --- 0.40278 0.923251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.67547695D-06 EMin= 2.04276623D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238304 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000735 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70977 0.00004 0.00000 -0.00008 -0.00008 2.70969 R2 2.05413 -0.00001 0.00000 0.00001 0.00001 2.05414 R3 2.06229 -0.00001 0.00000 -0.00004 -0.00004 2.06225 R4 2.06924 -0.00002 0.00000 -0.00008 -0.00008 2.06916 R5 2.56184 -0.00018 0.00000 -0.00066 -0.00066 2.56117 R6 2.25277 -0.00002 0.00000 0.00008 0.00008 2.25285 R7 2.08934 0.00000 0.00000 0.00004 0.00004 2.08938 A1 1.86343 -0.00001 0.00000 0.00023 0.00023 1.86366 A2 1.91409 0.00004 0.00000 -0.00018 -0.00018 1.91391 A3 1.94123 -0.00000 0.00000 -0.00002 -0.00002 1.94121 A4 1.91969 -0.00002 0.00000 -0.00006 -0.00006 1.91964 A5 1.90962 0.00000 0.00000 0.00005 0.00005 1.90967 A6 1.91519 -0.00000 0.00000 -0.00002 -0.00002 1.91517 A7 2.01222 0.00016 0.00000 0.00103 0.00103 2.01326 A8 2.15682 -0.00011 0.00000 -0.00034 -0.00035 2.15647 A9 1.96894 0.00002 0.00000 0.00001 0.00000 1.96894 A10 2.15725 0.00015 0.00000 0.00019 0.00018 2.15744 D1 2.84820 -0.00002 0.00000 -0.00620 -0.00620 2.84200 D2 -1.35570 -0.00003 0.00000 -0.00623 -0.00623 -1.36194 D3 0.76600 -0.00001 0.00000 -0.00639 -0.00639 0.75961 D4 2.26893 0.00907 0.00000 0.00000 0.00000 2.26893 D5 -0.85335 0.00528 0.00000 0.00775 0.00775 -0.84560 D6 -3.12022 -0.00419 0.00000 0.00858 0.00858 -3.11164 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.003857 0.001800 NO RMS Displacement 0.002381 0.001200 NO Predicted change in Energy=-2.838865D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027614 -0.078023 0.114167 2 8 0 0.282253 0.642493 1.327467 3 6 0 1.329569 0.192563 2.060660 4 8 0 2.195959 0.899055 2.474753 5 1 0 -0.982585 0.176719 -0.195964 6 1 0 0.741600 0.229024 -0.651905 7 1 0 0.097907 -1.159115 0.272972 8 1 0 1.308979 -0.902715 2.210350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433904 0.000000 3 C 2.357358 1.355315 0.000000 4 O 3.350935 2.245965 1.192157 0.000000 5 H 1.087004 2.034110 3.230891 4.213982 0.000000 6 H 1.091293 2.073613 2.775796 3.512847 1.784218 7 H 1.094952 2.095646 2.557313 3.672292 1.780960 8 H 2.591523 2.054584 1.105651 2.025591 3.493822 6 7 8 6 H 0.000000 7 H 1.787923 0.000000 8 H 3.129738 2.299102 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.6569549 4.8301618 4.6941828 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7938819251 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001624 0.000729 -0.000497 Rot= 1.000000 0.000413 0.000370 0.000730 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129255756 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003590740 -0.003629392 0.002909060 2 8 0.003273706 0.005835149 -0.001096891 3 6 0.004302421 -0.003351000 -0.008256866 4 8 -0.004001050 0.001140198 0.006433574 5 1 0.000000683 0.000002312 0.000002361 6 1 -0.000001743 0.000001680 -0.000002028 7 1 -0.000000295 0.000000331 -0.000001677 8 1 0.000017018 0.000000724 0.000012466 ------------------------------------------------------------------- Cartesian Forces: Max 0.008256866 RMS 0.003143203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009276187 RMS 0.002408483 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 131 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.84D-06 DEPred=-2.84D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7765D-02 Trust test= 1.00D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03702 0.09853 0.10281 0.15340 Eigenvalues --- 0.15982 0.16612 0.19239 0.23126 0.27634 Eigenvalues --- 0.33568 0.34754 0.34773 0.34864 0.35986 Eigenvalues --- 0.40278 0.923301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.10753733D-08 EMin= 2.02415478D-03 Quartic linear search produced a step of 0.00032. Iteration 1 RMS(Cart)= 0.00042411 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70969 0.00000 -0.00000 -0.00000 -0.00000 2.70968 R2 2.05414 -0.00000 0.00000 -0.00000 -0.00000 2.05414 R3 2.06225 0.00000 -0.00000 0.00001 0.00001 2.06225 R4 2.06916 -0.00000 -0.00000 -0.00001 -0.00001 2.06915 R5 2.56117 -0.00000 -0.00000 -0.00001 -0.00001 2.56116 R6 2.25285 0.00000 0.00000 0.00000 0.00000 2.25285 R7 2.08938 0.00000 0.00000 -0.00001 -0.00001 2.08937 A1 1.86366 -0.00000 0.00000 -0.00004 -0.00004 1.86362 A2 1.91391 0.00000 -0.00000 -0.00001 -0.00001 1.91390 A3 1.94121 0.00000 -0.00000 0.00005 0.00005 1.94126 A4 1.91964 -0.00000 -0.00000 -0.00003 -0.00003 1.91960 A5 1.90967 0.00000 0.00000 0.00002 0.00002 1.90970 A6 1.91517 -0.00000 -0.00000 0.00001 0.00001 1.91518 A7 2.01326 0.00000 0.00000 -0.00001 -0.00001 2.01325 A8 2.15647 0.00002 -0.00000 0.00000 0.00000 2.15647 A9 1.96894 -0.00001 0.00000 0.00014 0.00014 1.96908 A10 2.15744 0.00009 0.00000 -0.00014 -0.00014 2.15730 D1 2.84200 -0.00000 -0.00000 -0.00081 -0.00081 2.84119 D2 -1.36194 -0.00000 -0.00000 -0.00088 -0.00088 -1.36282 D3 0.75961 -0.00000 -0.00000 -0.00084 -0.00085 0.75876 D4 2.26893 0.00928 0.00000 0.00000 0.00000 2.26893 D5 -0.84560 0.00510 0.00000 -0.00006 -0.00006 -0.84566 D6 -3.11164 -0.00462 0.00000 -0.00007 -0.00007 -3.11170 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-5.093911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4339 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3553 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7797 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.659 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2233 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9871 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4161 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7313 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.351 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5566 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8121 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6119 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 162.8346 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -78.0332 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 43.5222 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 130.0 -DE/DX = 0.0093 ! ! D5 D(1,2,3,8) -48.4494 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.2837 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413182 RMS(Int)= 0.00216850 Iteration 2 RMS(Cart)= 0.00001535 RMS(Int)= 0.00216845 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216845 Iteration 1 RMS(Cart)= 0.00146656 RMS(Int)= 0.00076990 Iteration 2 RMS(Cart)= 0.00052065 RMS(Int)= 0.00085352 Iteration 3 RMS(Cart)= 0.00018486 RMS(Int)= 0.00091760 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094367 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095330 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095677 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095801 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095844 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027014 -0.078533 0.114171 2 8 0 0.285341 0.644607 1.325128 3 6 0 1.331790 0.193150 2.058607 4 8 0 2.191968 0.900305 2.484375 5 1 0 -0.982898 0.178208 -0.195242 6 1 0 0.740764 0.224456 -0.653740 7 1 0 0.094521 -1.159380 0.275804 8 1 0 1.312795 -0.902813 2.203397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433904 0.000000 3 C 2.357347 1.355309 0.000000 4 O 3.356042 2.245989 1.192163 0.000000 5 H 1.087003 2.034080 3.230765 4.216817 0.000000 6 H 1.091298 2.073609 2.776170 3.522858 1.784200 7 H 1.094949 2.095677 2.557061 3.676870 1.780972 8 H 2.587960 2.054636 1.105649 2.025618 3.491745 6 7 8 6 H 0.000000 7 H 1.787928 0.000000 8 H 3.124290 2.294697 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.9447196 4.8244333 4.6827884 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7791066677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005333 0.001859 -0.001077 Rot= 1.000000 -0.000130 0.000963 -0.000072 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129503610 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003611167 -0.003582035 0.002866155 2 8 0.003624952 0.005629203 -0.001249444 3 6 0.003744837 -0.003078478 -0.007368322 4 8 -0.003898235 0.001054603 0.006054460 5 1 0.000002268 -0.000002679 -0.000004051 6 1 -0.000030968 -0.000000907 -0.000011374 7 1 0.000002683 0.000022141 0.000001479 8 1 0.000165629 -0.000041847 -0.000288903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007368322 RMS 0.002967517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009040566 RMS 0.002349852 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 132 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03702 0.09853 0.10281 0.15342 Eigenvalues --- 0.15982 0.16611 0.19239 0.23125 0.27634 Eigenvalues --- 0.33568 0.34754 0.34773 0.34864 0.35986 Eigenvalues --- 0.40278 0.923301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.59795222D-06 EMin= 2.02415750D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00215735 RMS(Int)= 0.00000584 Iteration 2 RMS(Cart)= 0.00000668 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70969 0.00004 0.00000 -0.00007 -0.00007 2.70961 R2 2.05414 -0.00000 0.00000 0.00002 0.00002 2.05416 R3 2.06225 -0.00001 0.00000 -0.00005 -0.00005 2.06220 R4 2.06915 -0.00002 0.00000 -0.00008 -0.00008 2.06907 R5 2.56116 -0.00017 0.00000 -0.00065 -0.00065 2.56052 R6 2.25286 -0.00002 0.00000 0.00008 0.00008 2.25294 R7 2.08937 0.00000 0.00000 0.00003 0.00003 2.08940 A1 1.86362 0.00000 0.00000 0.00027 0.00027 1.86389 A2 1.91390 0.00003 0.00000 -0.00018 -0.00018 1.91372 A3 1.94126 -0.00001 0.00000 -0.00006 -0.00006 1.94120 A4 1.91961 -0.00002 0.00000 -0.00003 -0.00003 1.91957 A5 1.90970 -0.00000 0.00000 0.00003 0.00003 1.90972 A6 1.91518 0.00000 0.00000 -0.00002 -0.00002 1.91516 A7 2.01325 0.00017 0.00000 0.00107 0.00107 2.01432 A8 2.15651 -0.00010 0.00000 -0.00033 -0.00034 2.15617 A9 1.96903 0.00002 0.00000 0.00001 0.00000 1.96903 A10 2.15748 0.00015 0.00000 0.00018 0.00017 2.15765 D1 2.84119 -0.00002 0.00000 -0.00561 -0.00561 2.83558 D2 -1.36282 -0.00002 0.00000 -0.00559 -0.00559 -1.36840 D3 0.75876 -0.00001 0.00000 -0.00578 -0.00578 0.75299 D4 2.28638 0.00904 0.00000 0.00000 0.00000 2.28638 D5 -0.83605 0.00527 0.00000 0.00773 0.00773 -0.82832 D6 -3.12038 -0.00417 0.00000 0.00856 0.00856 -3.11182 Item Value Threshold Converged? Maximum Force 0.000322 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.003626 0.001800 NO RMS Displacement 0.002155 0.001200 NO Predicted change in Energy=-2.800371D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027326 -0.078440 0.114124 2 8 0 0.287134 0.646299 1.323761 3 6 0 1.330484 0.193500 2.060191 4 8 0 2.192150 0.899288 2.485329 5 1 0 -0.983306 0.176946 -0.194093 6 1 0 0.739590 0.224333 -0.655212 7 1 0 0.096167 -1.158985 0.276920 8 1 0 1.311752 -0.902940 2.201478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433865 0.000000 3 C 2.357827 1.354967 0.000000 4 O 3.356342 2.245514 1.192203 0.000000 5 H 1.087012 2.034254 3.230432 4.217180 0.000000 6 H 1.091270 2.073429 2.779123 3.525408 1.784165 7 H 1.094907 2.095566 2.555936 3.675147 1.780962 8 H 2.585846 2.054354 1.105665 2.025759 3.488868 6 7 8 6 H 0.000000 7 H 1.787858 0.000000 8 H 3.123907 2.290661 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.9780197 4.8243329 4.6823034 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7854224084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001536 0.000646 -0.000429 Rot= 1.000000 0.000380 0.000356 0.000658 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129506410 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003606961 -0.003579820 0.002919937 2 8 0.003287798 0.005735560 -0.001134198 3 6 0.004336640 -0.003238176 -0.008190271 4 8 -0.004032824 0.001077097 0.006393605 5 1 0.000001096 0.000002881 0.000003160 6 1 -0.000002052 0.000001795 -0.000002707 7 1 -0.000000330 0.000000185 -0.000002088 8 1 0.000016634 0.000000478 0.000012561 ------------------------------------------------------------------- Cartesian Forces: Max 0.008190271 RMS 0.003122627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009246572 RMS 0.002400834 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 132 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.80D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-02 DXNew= 8.4853D-01 4.5590D-02 Trust test= 1.00D+00 RLast= 1.52D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.03751 0.09850 0.10278 0.15338 Eigenvalues --- 0.15978 0.16604 0.19239 0.23132 0.27609 Eigenvalues --- 0.33569 0.34750 0.34773 0.34864 0.35975 Eigenvalues --- 0.40277 0.923341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27621928D-08 EMin= 2.00376553D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00049270 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70961 -0.00000 -0.00000 -0.00000 -0.00000 2.70961 R2 2.05416 -0.00000 0.00000 -0.00000 -0.00000 2.05415 R3 2.06220 0.00000 -0.00000 0.00001 0.00001 2.06221 R4 2.06907 -0.00000 -0.00000 -0.00001 -0.00001 2.06907 R5 2.56052 -0.00000 -0.00000 -0.00001 -0.00001 2.56050 R6 2.25294 0.00000 0.00000 0.00001 0.00001 2.25294 R7 2.08940 0.00000 0.00000 -0.00001 -0.00001 2.08940 A1 1.86389 -0.00001 0.00000 -0.00005 -0.00005 1.86384 A2 1.91372 0.00000 -0.00000 -0.00001 -0.00001 1.91372 A3 1.94120 0.00000 -0.00000 0.00006 0.00006 1.94126 A4 1.91957 -0.00000 -0.00000 -0.00004 -0.00004 1.91953 A5 1.90972 0.00000 0.00000 0.00003 0.00003 1.90975 A6 1.91516 -0.00000 -0.00000 0.00001 0.00001 1.91517 A7 2.01432 0.00000 0.00000 -0.00001 -0.00001 2.01431 A8 2.15617 0.00002 -0.00000 -0.00000 -0.00000 2.15617 A9 1.96903 -0.00001 0.00000 0.00014 0.00014 1.96917 A10 2.15765 0.00009 0.00000 -0.00013 -0.00013 2.15752 D1 2.83558 -0.00000 -0.00000 -0.00095 -0.00095 2.83463 D2 -1.36840 -0.00000 -0.00000 -0.00103 -0.00103 -1.36943 D3 0.75299 -0.00000 -0.00000 -0.00098 -0.00098 0.75200 D4 2.28638 0.00925 0.00000 0.00000 0.00000 2.28638 D5 -0.82832 0.00509 0.00000 -0.00005 -0.00005 -0.82837 D6 -3.11182 -0.00460 0.00000 -0.00007 -0.00006 -3.11189 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001043 0.001800 YES RMS Displacement 0.000493 0.001200 YES Predicted change in Energy=-5.944245D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4339 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.355 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7931 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6483 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2224 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9834 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4191 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7304 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4121 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5394 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8174 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6241 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 162.4665 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -78.4037 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 43.1429 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 131.0 -DE/DX = 0.0092 ! ! D5 D(1,2,3,8) -47.4591 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.2943 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413097 RMS(Int)= 0.00216857 Iteration 2 RMS(Cart)= 0.00001535 RMS(Int)= 0.00216852 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216852 Iteration 1 RMS(Cart)= 0.00146635 RMS(Int)= 0.00076998 Iteration 2 RMS(Cart)= 0.00052061 RMS(Int)= 0.00085360 Iteration 3 RMS(Cart)= 0.00018485 RMS(Int)= 0.00091769 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094377 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095341 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095687 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095811 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095855 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026743 -0.078940 0.114127 2 8 0 0.290271 0.648430 1.321377 3 6 0 1.332706 0.194090 2.058140 4 8 0 2.188099 0.900422 2.494904 5 1 0 -0.983625 0.178404 -0.193315 6 1 0 0.738692 0.219803 -0.657082 7 1 0 0.092868 -1.159222 0.279753 8 1 0 1.315542 -0.902986 2.194596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433864 0.000000 3 C 2.357811 1.354960 0.000000 4 O 3.361355 2.245533 1.192210 0.000000 5 H 1.087010 2.034214 3.230276 4.219913 0.000000 6 H 1.091276 2.073427 2.779558 3.535398 1.784145 7 H 1.094903 2.095603 2.555643 3.679541 1.780976 8 H 2.582326 2.054406 1.105663 2.025789 3.486789 6 7 8 6 H 0.000000 7 H 1.787864 0.000000 8 H 3.118570 2.286311 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.2666175 4.8187751 4.6710988 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7710547835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005346 0.001855 -0.001129 Rot= 1.000000 -0.000120 0.000970 -0.000047 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129753368 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003624806 -0.003526744 0.002871198 2 8 0.003634377 0.005523232 -0.001282397 3 6 0.003774438 -0.002970862 -0.007299541 4 8 -0.003924238 0.000993649 0.006010450 5 1 0.000001905 -0.000002840 -0.000004152 6 1 -0.000030855 -0.000001451 -0.000011552 7 1 0.000002263 0.000023044 0.000001801 8 1 0.000166916 -0.000038027 -0.000285807 ------------------------------------------------------------------- Cartesian Forces: Max 0.007299541 RMS 0.002945060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009003037 RMS 0.002340132 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 133 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.03751 0.09849 0.10278 0.15339 Eigenvalues --- 0.15978 0.16604 0.19239 0.23131 0.27609 Eigenvalues --- 0.33569 0.34750 0.34773 0.34864 0.35976 Eigenvalues --- 0.40277 0.923341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.51061536D-06 EMin= 2.00377529D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00232003 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000721 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70961 0.00005 0.00000 -0.00007 -0.00007 2.70954 R2 2.05415 -0.00000 0.00000 0.00001 0.00001 2.05417 R3 2.06221 -0.00001 0.00000 -0.00004 -0.00004 2.06217 R4 2.06907 -0.00002 0.00000 -0.00009 -0.00009 2.06898 R5 2.56050 -0.00017 0.00000 -0.00065 -0.00065 2.55985 R6 2.25295 -0.00002 0.00000 0.00008 0.00008 2.25303 R7 2.08940 -0.00000 0.00000 0.00003 0.00003 2.08943 A1 1.86384 0.00000 0.00000 0.00022 0.00022 1.86406 A2 1.91372 0.00003 0.00000 -0.00016 -0.00016 1.91355 A3 1.94126 -0.00001 0.00000 -0.00002 -0.00002 1.94123 A4 1.91954 -0.00002 0.00000 -0.00006 -0.00006 1.91947 A5 1.90975 -0.00000 0.00000 0.00005 0.00005 1.90980 A6 1.91517 0.00000 0.00000 -0.00001 -0.00001 1.91515 A7 2.01431 0.00017 0.00000 0.00108 0.00108 2.01538 A8 2.15620 -0.00010 0.00000 -0.00035 -0.00036 2.15584 A9 1.96912 0.00002 0.00000 0.00003 0.00002 1.96914 A10 2.15769 0.00015 0.00000 0.00019 0.00018 2.15787 D1 2.83463 -0.00002 0.00000 -0.00618 -0.00618 2.82845 D2 -1.36943 -0.00002 0.00000 -0.00622 -0.00622 -1.37565 D3 0.75200 -0.00001 0.00000 -0.00636 -0.00636 0.74564 D4 2.30383 0.00900 0.00000 0.00000 0.00000 2.30383 D5 -0.81876 0.00524 0.00000 0.00761 0.00761 -0.81115 D6 -3.12057 -0.00416 0.00000 0.00843 0.00843 -3.11214 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.003721 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-2.756694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027113 -0.078835 0.114029 2 8 0 0.292228 0.650211 1.319873 3 6 0 1.331369 0.194399 2.059741 4 8 0 2.188366 0.899279 2.495824 5 1 0 -0.984096 0.176976 -0.191952 6 1 0 0.737304 0.219853 -0.658789 7 1 0 0.094837 -1.158798 0.280778 8 1 0 1.314177 -0.903084 2.192996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433826 0.000000 3 C 2.358291 1.354616 0.000000 4 O 3.361647 2.245046 1.192253 0.000000 5 H 1.087018 2.034348 3.229830 4.220234 0.000000 6 H 1.091253 2.073260 2.782798 3.538190 1.784094 7 H 1.094857 2.095519 2.554381 3.677631 1.780973 8 H 2.580315 2.054130 1.105677 2.025938 3.483758 6 7 8 6 H 0.000000 7 H 1.787800 0.000000 8 H 3.118725 2.282270 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.2999508 4.8186774 4.6706381 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7773588433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001654 0.000681 -0.000530 Rot= 1.000000 0.000405 0.000372 0.000714 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129756124 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003631611 -0.003510827 0.002919404 2 8 0.003303718 0.005615755 -0.001174187 3 6 0.004371901 -0.003114261 -0.008100805 4 8 -0.004059977 0.001009078 0.006343779 5 1 -0.000002418 -0.000002349 -0.000003418 6 1 0.000000540 -0.000000101 0.000003102 7 1 -0.000000493 0.000000916 0.000001669 8 1 0.000018340 0.000001790 0.000010458 ------------------------------------------------------------------- Cartesian Forces: Max 0.008100805 RMS 0.003096021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009206204 RMS 0.002390396 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 133 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.76D-06 DEPred=-2.76D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-02 DXNew= 8.4853D-01 4.7265D-02 Trust test= 1.00D+00 RLast= 1.58D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03722 0.09855 0.10281 0.15341 Eigenvalues --- 0.15984 0.16614 0.19242 0.23103 0.27604 Eigenvalues --- 0.33566 0.34755 0.34773 0.34864 0.35977 Eigenvalues --- 0.40284 0.923361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.01770028D-03 Quartic linear search produced a step of 0.00036. Iteration 1 RMS(Cart)= 0.00020989 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70954 0.00000 -0.00000 0.00001 0.00001 2.70954 R2 2.05417 0.00000 0.00000 0.00001 0.00001 2.05417 R3 2.06217 -0.00000 -0.00000 -0.00001 -0.00001 2.06216 R4 2.06898 -0.00000 -0.00000 0.00000 0.00000 2.06898 R5 2.55985 0.00001 -0.00000 0.00001 0.00001 2.55986 R6 2.25303 -0.00000 0.00000 -0.00001 -0.00001 2.25302 R7 2.08943 -0.00000 0.00000 -0.00001 -0.00001 2.08942 A1 1.86406 0.00001 0.00000 0.00006 0.00006 1.86412 A2 1.91355 -0.00000 -0.00000 -0.00002 -0.00002 1.91353 A3 1.94123 -0.00000 -0.00000 -0.00004 -0.00004 1.94119 A4 1.91947 0.00000 -0.00000 0.00002 0.00002 1.91949 A5 1.90980 -0.00000 0.00000 -0.00002 -0.00002 1.90978 A6 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91515 A7 2.01538 0.00001 0.00000 0.00002 0.00002 2.01541 A8 2.15584 0.00003 -0.00000 0.00003 0.00003 2.15588 A9 1.96914 -0.00001 0.00000 0.00013 0.00013 1.96927 A10 2.15787 0.00009 0.00000 -0.00016 -0.00016 2.15772 D1 2.82845 0.00000 -0.00000 0.00035 0.00035 2.82879 D2 -1.37565 0.00000 -0.00000 0.00040 0.00039 -1.37525 D3 0.74564 -0.00000 -0.00000 0.00035 0.00035 0.74599 D4 2.30383 0.00921 0.00000 0.00000 0.00000 2.30383 D5 -0.81115 0.00507 0.00000 0.00004 0.00005 -0.81110 D6 -3.11214 -0.00458 0.00000 0.00004 0.00005 -3.11209 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000592 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-5.133854D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4338 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0913 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3546 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8027 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6384 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2244 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9778 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4234 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.473 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5208 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8234 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6371 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 162.058 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -78.8187 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 42.7221 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 132.0 -DE/DX = 0.0092 ! ! D5 D(1,2,3,8) -46.4755 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -178.3123 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413008 RMS(Int)= 0.00216863 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00216858 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216858 Iteration 1 RMS(Cart)= 0.00146611 RMS(Int)= 0.00077004 Iteration 2 RMS(Cart)= 0.00052056 RMS(Int)= 0.00085367 Iteration 3 RMS(Cart)= 0.00018484 RMS(Int)= 0.00091777 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094386 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095350 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095697 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095820 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095864 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026395 -0.079362 0.114107 2 8 0 0.295065 0.652008 1.317760 3 6 0 1.333689 0.195032 2.057648 4 8 0 2.183995 0.900682 2.505427 5 1 0 -0.984265 0.178909 -0.191632 6 1 0 0.736847 0.214926 -0.660151 7 1 0 0.090751 -1.159089 0.283700 8 1 0 1.318819 -0.903106 2.185642 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433829 0.000000 3 C 2.358317 1.354622 0.000000 4 O 3.366620 2.245094 1.192254 0.000000 5 H 1.087021 2.034398 3.229928 4.222908 0.000000 6 H 1.091249 2.073246 2.782633 3.547588 1.784107 7 H 1.094858 2.095495 2.554492 3.682445 1.780966 8 H 2.576852 2.054184 1.105672 2.025943 3.482296 6 7 8 6 H 0.000000 7 H 1.787796 0.000000 8 H 3.112431 2.278390 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.5909197 4.8131432 4.6595018 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7627140079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005098 0.001708 -0.000974 Rot= 1.000000 -0.000181 0.000939 -0.000179 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130001877 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003619252 -0.003483911 0.002880843 2 8 0.003633114 0.005426071 -0.001309667 3 6 0.003790306 -0.002870074 -0.007232393 4 8 -0.003944221 0.000937405 0.005959386 5 1 0.000005935 0.000003416 0.000003925 6 1 -0.000033887 0.000000172 -0.000018921 7 1 0.000001959 0.000022940 -0.000002463 8 1 0.000166046 -0.000036020 -0.000280711 ------------------------------------------------------------------- Cartesian Forces: Max 0.007232393 RMS 0.002921642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008954134 RMS 0.002327457 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 134 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03722 0.09856 0.10281 0.15343 Eigenvalues --- 0.15984 0.16614 0.19242 0.23102 0.27604 Eigenvalues --- 0.33566 0.34755 0.34773 0.34864 0.35977 Eigenvalues --- 0.40284 0.923361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.45009773D-06 EMin= 2.01771126D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00261147 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70954 0.00004 0.00000 -0.00007 -0.00007 2.70947 R2 2.05417 -0.00001 0.00000 0.00001 0.00001 2.05418 R3 2.06216 -0.00001 0.00000 -0.00003 -0.00003 2.06213 R4 2.06898 -0.00002 0.00000 -0.00009 -0.00009 2.06889 R5 2.55986 -0.00018 0.00000 -0.00066 -0.00066 2.55921 R6 2.25303 -0.00002 0.00000 0.00009 0.00009 2.25312 R7 2.08942 0.00000 0.00000 0.00003 0.00003 2.08944 A1 1.86412 -0.00002 0.00000 0.00014 0.00014 1.86426 A2 1.91353 0.00004 0.00000 -0.00015 -0.00015 1.91338 A3 1.94119 -0.00000 0.00000 0.00004 0.00004 1.94123 A4 1.91949 -0.00002 0.00000 -0.00010 -0.00010 1.91939 A5 1.90978 0.00000 0.00000 0.00007 0.00007 1.90985 A6 1.91515 -0.00000 0.00000 -0.00000 -0.00000 1.91515 A7 2.01541 0.00016 0.00000 0.00107 0.00107 2.01647 A8 2.15591 -0.00011 0.00000 -0.00038 -0.00039 2.15553 A9 1.96922 0.00002 0.00000 0.00004 0.00003 1.96925 A10 2.15789 0.00015 0.00000 0.00021 0.00020 2.15809 D1 2.82879 -0.00002 0.00000 -0.00701 -0.00701 2.82178 D2 -1.37525 -0.00003 0.00000 -0.00713 -0.00713 -1.38238 D3 0.74599 -0.00000 0.00000 -0.00721 -0.00721 0.73879 D4 2.32129 0.00895 0.00000 0.00000 0.00000 2.32129 D5 -0.80149 0.00521 0.00000 0.00748 0.00748 -0.79401 D6 -3.12077 -0.00414 0.00000 0.00829 0.00829 -3.11248 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.004626 0.001800 NO RMS Displacement 0.002609 0.001200 NO Predicted change in Energy=-2.726417D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026853 -0.079239 0.113945 2 8 0 0.297248 0.653943 1.316062 3 6 0 1.332301 0.195294 2.059273 4 8 0 2.184388 0.899352 2.506297 5 1 0 -0.984823 0.177231 -0.189962 6 1 0 0.735158 0.215222 -0.662190 7 1 0 0.093199 -1.158625 0.284619 8 1 0 1.316972 -0.903177 2.184455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433791 0.000000 3 C 2.358784 1.354273 0.000000 4 O 3.366890 2.244589 1.192301 0.000000 5 H 1.087025 2.034470 3.229310 4.223170 0.000000 6 H 1.091232 2.073095 2.786276 3.550720 1.784034 7 H 1.094808 2.095451 2.553011 3.680244 1.780974 8 H 2.574936 2.053915 1.105686 2.026105 3.478994 6 7 8 6 H 0.000000 7 H 1.787739 0.000000 8 H 3.113312 2.274259 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.6238272 4.8130827 4.6590963 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7691615454 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001821 0.000741 -0.000669 Rot= 1.000000 0.000444 0.000395 0.000798 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130004603 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003642761 -0.003448366 0.002920333 2 8 0.003311622 0.005498829 -0.001210157 3 6 0.004396713 -0.002993469 -0.008008358 4 8 -0.004081481 0.000943818 0.006286488 5 1 -0.000003255 -0.000003539 -0.000004954 6 1 0.000001117 -0.000000432 0.000004433 7 1 -0.000000430 0.000001121 0.000002542 8 1 0.000018475 0.000002039 0.000009674 ------------------------------------------------------------------- Cartesian Forces: Max 0.008008358 RMS 0.003067662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009154759 RMS 0.002377079 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 134 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.73D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 5.0058D-02 Trust test= 1.00D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03666 0.09866 0.10286 0.15346 Eigenvalues --- 0.16000 0.16635 0.19245 0.23068 0.27604 Eigenvalues --- 0.33562 0.34761 0.34772 0.34865 0.35982 Eigenvalues --- 0.40299 0.923361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15059950D-08 EMin= 2.04237776D-03 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00034202 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70947 0.00000 -0.00000 0.00001 0.00001 2.70948 R2 2.05418 0.00000 0.00000 0.00001 0.00001 2.05419 R3 2.06213 -0.00000 -0.00000 -0.00001 -0.00001 2.06212 R4 2.06889 -0.00000 -0.00000 0.00000 0.00000 2.06889 R5 2.55921 0.00001 -0.00000 0.00002 0.00002 2.55922 R6 2.25312 -0.00000 0.00000 -0.00001 -0.00001 2.25311 R7 2.08944 -0.00000 0.00000 -0.00001 -0.00001 2.08943 A1 1.86426 0.00001 0.00000 0.00009 0.00009 1.86435 A2 1.91338 -0.00001 -0.00000 -0.00002 -0.00002 1.91336 A3 1.94123 -0.00001 0.00000 -0.00006 -0.00006 1.94117 A4 1.91939 0.00000 -0.00000 0.00003 0.00003 1.91943 A5 1.90985 -0.00000 0.00000 -0.00003 -0.00003 1.90983 A6 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A7 2.01647 0.00001 0.00000 0.00003 0.00003 2.01651 A8 2.15553 0.00003 -0.00000 0.00004 0.00004 2.15557 A9 1.96925 -0.00001 0.00000 0.00012 0.00012 1.96937 A10 2.15809 0.00009 0.00000 -0.00016 -0.00016 2.15793 D1 2.82178 0.00000 -0.00000 0.00059 0.00059 2.82237 D2 -1.38238 0.00001 -0.00000 0.00067 0.00067 -1.38172 D3 0.73879 -0.00000 -0.00000 0.00060 0.00060 0.73939 D4 2.32129 0.00915 0.00000 0.00000 0.00000 2.32129 D5 -0.79401 0.00504 0.00000 0.00008 0.00008 -0.79393 D6 -3.11248 -0.00455 0.00000 0.00009 0.00009 -3.11239 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000888 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-6.832356D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4338 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3543 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8142 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6288 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2245 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9732 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4265 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7298 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5354 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5025 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8298 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6494 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 161.6762 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -79.2047 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 42.3293 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 133.0 -DE/DX = 0.0092 ! ! D5 D(1,2,3,8) -45.4935 -DE/DX = 0.005 ! ! D6 D(2,3,4,8) -178.332 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412920 RMS(Int)= 0.00216869 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00216864 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216864 Iteration 1 RMS(Cart)= 0.00146589 RMS(Int)= 0.00077010 Iteration 2 RMS(Cart)= 0.00052051 RMS(Int)= 0.00085374 Iteration 3 RMS(Cart)= 0.00018484 RMS(Int)= 0.00091786 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094395 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095359 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095706 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095830 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095874 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026110 -0.079765 0.114043 2 8 0 0.300040 0.655665 1.313990 3 6 0 1.334648 0.195940 2.057171 4 8 0 2.179891 0.900736 2.515872 5 1 0 -0.984960 0.179262 -0.189729 6 1 0 0.734774 0.210219 -0.663440 7 1 0 0.088967 -1.158906 0.287570 8 1 0 1.321827 -0.903151 2.177022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433795 0.000000 3 C 2.358820 1.354282 0.000000 4 O 3.371785 2.244642 1.192300 0.000000 5 H 1.087030 2.034541 3.229462 4.225764 0.000000 6 H 1.091226 2.073076 2.785997 3.559943 1.784053 7 H 1.094810 2.095414 2.553198 3.685026 1.780963 8 H 2.571523 2.053967 1.105681 2.026106 3.477700 6 7 8 6 H 0.000000 7 H 1.787733 0.000000 8 H 3.106839 2.270547 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.9158616 4.8076587 4.6481289 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7547212450 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005038 0.001668 -0.000969 Rot= 1.000000 -0.000191 0.000936 -0.000195 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130248871 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003619244 -0.003425024 0.002880753 2 8 0.003631711 0.005312473 -0.001338543 3 6 0.003806658 -0.002760524 -0.007146384 4 8 -0.003959570 0.000877408 0.005899544 5 1 0.000006863 0.000005055 0.000006190 6 1 -0.000034596 0.000000121 -0.000021113 7 1 0.000001493 0.000023414 -0.000003443 8 1 0.000166686 -0.000032924 -0.000277006 ------------------------------------------------------------------- Cartesian Forces: Max 0.007146384 RMS 0.002893055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008895052 RMS 0.002312141 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 135 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03666 0.09867 0.10286 0.15347 Eigenvalues --- 0.16001 0.16635 0.19245 0.23067 0.27604 Eigenvalues --- 0.33562 0.34761 0.34772 0.34865 0.35982 Eigenvalues --- 0.40300 0.923361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.36868018D-06 EMin= 2.04238194D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00236783 RMS(Int)= 0.00000621 Iteration 2 RMS(Cart)= 0.00000744 RMS(Int)= 0.00000311 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000311 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70948 0.00004 0.00000 -0.00006 -0.00006 2.70941 R2 2.05419 -0.00001 0.00000 0.00001 0.00001 2.05420 R3 2.06212 -0.00001 0.00000 -0.00004 -0.00004 2.06208 R4 2.06889 -0.00002 0.00000 -0.00009 -0.00009 2.06880 R5 2.55922 -0.00018 0.00000 -0.00064 -0.00064 2.55858 R6 2.25312 -0.00002 0.00000 0.00008 0.00008 2.25320 R7 2.08943 0.00000 0.00000 0.00002 0.00002 2.08945 A1 1.86435 -0.00002 0.00000 0.00018 0.00018 1.86453 A2 1.91336 0.00005 0.00000 -0.00015 -0.00015 1.91321 A3 1.94117 -0.00000 0.00000 -0.00000 -0.00000 1.94117 A4 1.91943 -0.00002 0.00000 -0.00008 -0.00008 1.91935 A5 1.90983 0.00000 0.00000 0.00005 0.00005 1.90988 A6 1.91514 -0.00000 0.00000 -0.00000 -0.00000 1.91514 A7 2.01651 0.00016 0.00000 0.00110 0.00110 2.01760 A8 2.15560 -0.00011 0.00000 -0.00037 -0.00038 2.15523 A9 1.96932 0.00003 0.00000 0.00005 0.00004 1.96936 A10 2.15810 0.00015 0.00000 0.00019 0.00018 2.15828 D1 2.82237 -0.00002 0.00000 -0.00645 -0.00645 2.81592 D2 -1.38172 -0.00003 0.00000 -0.00652 -0.00652 -1.38823 D3 0.73939 -0.00000 0.00000 -0.00662 -0.00662 0.73277 D4 2.33874 0.00890 0.00000 0.00000 0.00000 2.33874 D5 -0.78432 0.00518 0.00000 0.00747 0.00747 -0.77684 D6 -3.12107 -0.00411 0.00000 0.00828 0.00828 -3.11280 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.003920 0.001800 NO RMS Displacement 0.002366 0.001200 NO Predicted change in Energy=-2.686048D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026505 -0.079659 0.113894 2 8 0 0.302108 0.657416 1.312407 3 6 0 1.333302 0.196195 2.058781 4 8 0 2.180160 0.899588 2.516769 5 1 0 -0.985454 0.177822 -0.188254 6 1 0 0.733273 0.210339 -0.665279 7 1 0 0.091042 -1.158480 0.288476 8 1 0 1.320361 -0.903221 2.175706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433760 0.000000 3 C 2.359322 1.353944 0.000000 4 O 3.372086 2.244151 1.192343 0.000000 5 H 1.087038 2.034652 3.228953 4.226015 0.000000 6 H 1.091206 2.072926 2.789398 3.562861 1.783994 7 H 1.094760 2.095343 2.551928 3.683117 1.780960 8 H 2.569706 2.053708 1.105692 2.026253 3.474729 6 7 8 6 H 0.000000 7 H 1.787673 0.000000 8 H 3.107392 2.266720 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.9500822 4.8075011 4.6476488 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7606507366 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001731 0.000663 -0.000603 Rot= 1.000000 0.000413 0.000381 0.000731 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130251559 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003632146 -0.003401130 0.002927320 2 8 0.003306718 0.005393797 -0.001238731 3 6 0.004408535 -0.002881940 -0.007923369 4 8 -0.004097290 0.000884628 0.006223948 5 1 0.000001075 0.000002766 0.000003081 6 1 -0.000001913 0.000001593 -0.000002596 7 1 -0.000000364 0.000000053 -0.000001905 8 1 0.000015385 0.000000232 0.000012253 ------------------------------------------------------------------- Cartesian Forces: Max 0.007923369 RMS 0.003039463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009092976 RMS 0.002361063 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 135 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.69D-06 DEPred=-2.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 8.4853D-01 4.7830D-02 Trust test= 1.00D+00 RLast= 1.59D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03719 0.09861 0.10282 0.15344 Eigenvalues --- 0.15992 0.16622 0.19245 0.23079 0.27583 Eigenvalues --- 0.33563 0.34758 0.34772 0.34864 0.35972 Eigenvalues --- 0.40297 0.923391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15151078D-08 EMin= 2.01908839D-03 Quartic linear search produced a step of 0.00090. Iteration 1 RMS(Cart)= 0.00046614 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70941 -0.00000 -0.00000 -0.00000 -0.00000 2.70941 R2 2.05420 -0.00000 0.00000 -0.00000 -0.00000 2.05420 R3 2.06208 0.00000 -0.00000 0.00001 0.00001 2.06209 R4 2.06880 -0.00000 -0.00000 -0.00001 -0.00001 2.06879 R5 2.55858 -0.00000 -0.00000 -0.00001 -0.00001 2.55857 R6 2.25320 0.00000 0.00000 0.00000 0.00000 2.25321 R7 2.08945 0.00000 0.00000 -0.00000 -0.00000 2.08945 A1 1.86453 -0.00001 0.00000 -0.00005 -0.00005 1.86448 A2 1.91321 0.00000 -0.00000 -0.00001 -0.00001 1.91321 A3 1.94117 0.00000 -0.00000 0.00005 0.00005 1.94122 A4 1.91935 -0.00000 -0.00000 -0.00004 -0.00004 1.91931 A5 1.90988 0.00000 0.00000 0.00003 0.00003 1.90990 A6 1.91514 -0.00000 -0.00000 0.00001 0.00001 1.91515 A7 2.01760 -0.00000 0.00000 -0.00002 -0.00002 2.01759 A8 2.15523 0.00002 -0.00000 -0.00000 -0.00000 2.15522 A9 1.96936 -0.00001 0.00000 0.00013 0.00013 1.96949 A10 2.15828 0.00009 0.00000 -0.00013 -0.00013 2.15816 D1 2.81592 -0.00000 -0.00001 -0.00089 -0.00090 2.81503 D2 -1.38823 -0.00000 -0.00001 -0.00096 -0.00097 -1.38920 D3 0.73277 -0.00000 -0.00001 -0.00092 -0.00093 0.73184 D4 2.33874 0.00909 0.00000 0.00000 0.00000 2.33874 D5 -0.77684 0.00501 0.00001 -0.00007 -0.00006 -0.77691 D6 -3.11280 -0.00452 0.00001 -0.00008 -0.00007 -3.11287 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-5.504996D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4338 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3539 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8297 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.619 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2209 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9706 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4279 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7293 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6002 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4854 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8362 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6606 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 161.3404 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -79.54 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 41.9844 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 134.0 -DE/DX = 0.0091 ! ! D5 D(1,2,3,8) -44.5099 -DE/DX = 0.005 ! ! D6 D(2,3,4,8) -178.3501 -DE/DX = -0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412837 RMS(Int)= 0.00216876 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00216871 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216871 Iteration 1 RMS(Cart)= 0.00146568 RMS(Int)= 0.00077017 Iteration 2 RMS(Cart)= 0.00052047 RMS(Int)= 0.00085382 Iteration 3 RMS(Cart)= 0.00018483 RMS(Int)= 0.00091795 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094405 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095369 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095716 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095840 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095884 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025928 -0.080142 0.113915 2 8 0 0.305282 0.659479 1.309989 3 6 0 1.335562 0.196803 2.056714 4 8 0 2.175847 0.900503 2.526211 5 1 0 -0.985744 0.179347 -0.187468 6 1 0 0.732347 0.205792 -0.667081 7 1 0 0.087736 -1.158657 0.291329 8 1 0 1.324338 -0.903125 2.168891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433760 0.000000 3 C 2.359302 1.353937 0.000000 4 O 3.376831 2.244171 1.192350 0.000000 5 H 1.087036 2.034613 3.228796 4.228449 0.000000 6 H 1.091211 2.072926 2.789805 3.572594 1.783975 7 H 1.094757 2.095379 2.551652 3.687146 1.780973 8 H 2.566338 2.053757 1.105690 2.026282 3.472845 6 7 8 6 H 0.000000 7 H 1.787679 0.000000 8 H 3.102077 2.262679 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.2404459 4.8023625 4.6370311 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7472597190 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005298 0.001798 -0.001224 Rot= 1.000000 -0.000115 0.000979 -0.000025 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130494050 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003632930 -0.003341808 0.002866263 2 8 0.003635617 0.005174161 -0.001372254 3 6 0.003824747 -0.002636766 -0.007030591 4 8 -0.003969972 0.000810845 0.005828641 5 1 0.000002179 -0.000001401 -0.000001873 6 1 -0.000031505 -0.000002429 -0.000014282 7 1 0.000001069 0.000025236 0.000001255 8 1 0.000170795 -0.000027838 -0.000277160 ------------------------------------------------------------------- Cartesian Forces: Max 0.007030591 RMS 0.002857478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008825233 RMS 0.002294058 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 136 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03719 0.09860 0.10282 0.15345 Eigenvalues --- 0.15992 0.16622 0.19245 0.23078 0.27583 Eigenvalues --- 0.33563 0.34758 0.34773 0.34864 0.35972 Eigenvalues --- 0.40297 0.923391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31604256D-06 EMin= 2.01909307D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00202953 RMS(Int)= 0.00000557 Iteration 2 RMS(Cart)= 0.00000644 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000314 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70941 0.00005 0.00000 -0.00006 -0.00006 2.70936 R2 2.05420 -0.00000 0.00000 0.00002 0.00002 2.05422 R3 2.06209 -0.00001 0.00000 -0.00005 -0.00005 2.06204 R4 2.06879 -0.00002 0.00000 -0.00009 -0.00009 2.06870 R5 2.55857 -0.00016 0.00000 -0.00061 -0.00061 2.55796 R6 2.25322 -0.00002 0.00000 0.00007 0.00007 2.25329 R7 2.08945 -0.00000 0.00000 0.00001 0.00001 2.08946 A1 1.86448 -0.00000 0.00000 0.00027 0.00027 1.86475 A2 1.91321 0.00004 0.00000 -0.00015 -0.00015 1.91305 A3 1.94123 -0.00001 0.00000 -0.00008 -0.00008 1.94115 A4 1.91931 -0.00002 0.00000 -0.00004 -0.00004 1.91928 A5 1.90990 -0.00000 0.00000 0.00002 0.00002 1.90992 A6 1.91514 0.00000 0.00000 -0.00001 -0.00001 1.91514 A7 2.01759 0.00018 0.00000 0.00114 0.00114 2.01873 A8 2.15526 -0.00010 0.00000 -0.00034 -0.00035 2.15491 A9 1.96945 0.00002 0.00000 0.00005 0.00004 1.96948 A10 2.15833 0.00014 0.00000 0.00017 0.00016 2.15849 D1 2.81503 -0.00002 0.00000 -0.00554 -0.00554 2.80948 D2 -1.38920 -0.00002 0.00000 -0.00552 -0.00552 -1.39472 D3 0.73184 -0.00000 0.00000 -0.00568 -0.00568 0.72615 D4 2.35619 0.00883 0.00000 0.00000 0.00000 2.35619 D5 -0.76729 0.00514 0.00000 0.00751 0.00751 -0.75979 D6 -3.12155 -0.00408 0.00000 0.00831 0.00831 -3.11323 Item Value Threshold Converged? Maximum Force 0.000313 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003522 0.001800 NO RMS Displacement 0.002027 0.001200 NO Predicted change in Energy=-2.660039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026219 -0.080058 0.113800 2 8 0 0.307146 0.660966 1.308600 3 6 0 1.334283 0.197062 2.058301 4 8 0 2.175934 0.899620 2.527157 5 1 0 -0.986140 0.178260 -0.186322 6 1 0 0.731158 0.205631 -0.668585 7 1 0 0.089223 -1.158285 0.292253 8 1 0 1.323474 -0.903196 2.167296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433731 0.000000 3 C 2.359854 1.353613 0.000000 4 O 3.377178 2.243703 1.192388 0.000000 5 H 1.087048 2.034794 3.228475 4.228716 0.000000 6 H 1.091184 2.072770 2.792801 3.575159 1.783939 7 H 1.094709 2.095262 2.550699 3.685665 1.780953 8 H 2.564620 2.053505 1.105696 2.026409 3.470358 6 7 8 6 H 0.000000 7 H 1.787612 0.000000 8 H 3.102025 2.259255 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.2765844 4.8020659 4.6364379 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7524770045 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001574 0.000554 -0.000482 Rot= 1.000000 0.000366 0.000357 0.000628 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130496708 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003627071 -0.003338294 0.002924459 2 8 0.003302942 0.005272859 -0.001268995 3 6 0.004418563 -0.002762352 -0.007817861 4 8 -0.004108102 0.000821996 0.006151979 5 1 0.000002328 0.000004470 0.000005341 6 1 -0.000002757 0.000001977 -0.000004556 7 1 -0.000000449 -0.000000307 -0.000003106 8 1 0.000014546 -0.000000350 0.000012740 ------------------------------------------------------------------- Cartesian Forces: Max 0.007817861 RMS 0.003005882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009020806 RMS 0.002342360 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 136 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.66D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 8.4853D-01 4.4593D-02 Trust test= 9.99D-01 RLast= 1.49D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.03791 0.09853 0.10278 0.15339 Eigenvalues --- 0.15984 0.16608 0.19243 0.23107 0.27556 Eigenvalues --- 0.33568 0.34751 0.34774 0.34863 0.35958 Eigenvalues --- 0.40294 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.83708469D-08 EMin= 1.98901659D-03 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00066624 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70936 -0.00000 0.00000 -0.00000 -0.00000 2.70936 R2 2.05422 -0.00000 -0.00000 -0.00001 -0.00001 2.05421 R3 2.06204 0.00000 0.00000 0.00001 0.00001 2.06205 R4 2.06870 0.00000 0.00000 -0.00001 -0.00001 2.06869 R5 2.55796 -0.00000 0.00000 -0.00002 -0.00002 2.55794 R6 2.25329 0.00000 -0.00000 0.00001 0.00001 2.25330 R7 2.08946 0.00000 -0.00000 -0.00000 -0.00000 2.08946 A1 1.86475 -0.00001 -0.00000 -0.00009 -0.00009 1.86466 A2 1.91305 0.00000 0.00000 0.00000 0.00000 1.91305 A3 1.94115 0.00001 0.00000 0.00008 0.00008 1.94123 A4 1.91928 -0.00000 0.00000 -0.00005 -0.00005 1.91923 A5 1.90992 0.00000 -0.00000 0.00004 0.00004 1.90996 A6 1.91514 -0.00000 0.00000 0.00001 0.00001 1.91515 A7 2.01873 -0.00001 -0.00000 -0.00003 -0.00003 2.01870 A8 2.15491 0.00002 0.00000 -0.00002 -0.00002 2.15489 A9 1.96948 -0.00001 -0.00000 0.00013 0.00013 1.96962 A10 2.15849 0.00009 -0.00000 -0.00011 -0.00011 2.15838 D1 2.80948 -0.00000 0.00000 -0.00128 -0.00128 2.80820 D2 -1.39472 -0.00001 0.00000 -0.00139 -0.00139 -1.39612 D3 0.72615 0.00000 0.00000 -0.00133 -0.00132 0.72483 D4 2.35619 0.00902 -0.00000 0.00000 0.00000 2.35619 D5 -0.75979 0.00497 -0.00000 -0.00007 -0.00007 -0.75986 D6 -3.11323 -0.00449 -0.00000 -0.00008 -0.00008 -3.11332 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001421 0.001800 YES RMS Displacement 0.000666 0.001200 YES Predicted change in Energy=-8.762562D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.087 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3536 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8422 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6098 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2196 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9665 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4303 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7292 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6646 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4671 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8431 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6724 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 160.9714 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -79.9117 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 41.6055 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 135.0 -DE/DX = 0.009 ! ! D5 D(1,2,3,8) -43.5326 -DE/DX = 0.005 ! ! D6 D(2,3,4,8) -178.375 -DE/DX = -0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412751 RMS(Int)= 0.00216882 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00216877 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216877 Iteration 1 RMS(Cart)= 0.00146546 RMS(Int)= 0.00077024 Iteration 2 RMS(Cart)= 0.00052042 RMS(Int)= 0.00085390 Iteration 3 RMS(Cart)= 0.00018482 RMS(Int)= 0.00091803 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094414 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095378 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095726 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095849 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095893 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095909 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025689 -0.080526 0.113806 2 8 0 0.310435 0.663102 1.306080 3 6 0 1.336524 0.197665 2.056245 4 8 0 2.171600 0.900363 2.536531 5 1 0 -0.986459 0.179674 -0.185387 6 1 0 0.730084 0.201194 -0.670516 7 1 0 0.086154 -1.158421 0.295088 8 1 0 1.327270 -0.903051 2.160652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433729 0.000000 3 C 2.359819 1.353602 0.000000 4 O 3.381816 2.243711 1.192398 0.000000 5 H 1.087044 2.034726 3.228233 4.231025 0.000000 6 H 1.091192 2.072775 2.793386 3.584963 1.783910 7 H 1.094704 2.095317 2.550308 3.689410 1.780970 8 H 2.561297 2.053554 1.105695 2.026445 3.468362 6 7 8 6 H 0.000000 7 H 1.787622 0.000000 8 H 3.097015 2.255197 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.5666376 4.7970985 4.6260682 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7396293675 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005358 0.001817 -0.001316 Rot= 1.000000 -0.000093 0.000993 0.000025 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130737165 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003630393 -0.003268371 0.002855045 2 8 0.003628604 0.005043414 -0.001400140 3 6 0.003833342 -0.002519918 -0.006919334 4 8 -0.003974982 0.000748772 0.005752977 5 1 0.000001001 -0.000002710 -0.000003415 6 1 -0.000030756 -0.000003256 -0.000013141 7 1 0.000000719 0.000026140 0.000002299 8 1 0.000172465 -0.000024070 -0.000274292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006919334 RMS 0.002821520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008745942 RMS 0.002273495 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 137 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.03791 0.09852 0.10278 0.15340 Eigenvalues --- 0.15985 0.16607 0.19243 0.23106 0.27556 Eigenvalues --- 0.33568 0.34751 0.34774 0.34863 0.35958 Eigenvalues --- 0.40294 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23288111D-06 EMin= 1.98903035D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00223347 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000708 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70936 0.00005 0.00000 -0.00005 -0.00005 2.70930 R2 2.05422 -0.00000 0.00000 0.00002 0.00002 2.05423 R3 2.06205 -0.00001 0.00000 -0.00004 -0.00004 2.06201 R4 2.06869 -0.00003 0.00000 -0.00010 -0.00010 2.06859 R5 2.55794 -0.00016 0.00000 -0.00062 -0.00062 2.55732 R6 2.25331 -0.00003 0.00000 0.00008 0.00008 2.25338 R7 2.08946 -0.00000 0.00000 0.00001 0.00001 2.08947 A1 1.86466 -0.00000 0.00000 0.00020 0.00020 1.86487 A2 1.91305 0.00004 0.00000 -0.00014 -0.00014 1.91291 A3 1.94123 -0.00002 0.00000 -0.00003 -0.00003 1.94121 A4 1.91923 -0.00002 0.00000 -0.00007 -0.00007 1.91916 A5 1.90996 -0.00000 0.00000 0.00004 0.00004 1.90999 A6 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A7 2.01870 0.00018 0.00000 0.00113 0.00113 2.01983 A8 2.15493 -0.00010 0.00000 -0.00036 -0.00037 2.15455 A9 1.96957 0.00002 0.00000 0.00006 0.00005 1.96962 A10 2.15854 0.00014 0.00000 0.00019 0.00018 2.15872 D1 2.80820 -0.00002 0.00000 -0.00622 -0.00622 2.80198 D2 -1.39612 -0.00002 0.00000 -0.00626 -0.00626 -1.40237 D3 0.72483 -0.00000 0.00000 -0.00637 -0.00637 0.71846 D4 2.37365 0.00875 0.00000 0.00000 0.00000 2.37365 D5 -0.75025 0.00510 0.00000 0.00739 0.00739 -0.74286 D6 -3.12200 -0.00404 0.00000 0.00819 0.00819 -3.11381 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.003876 0.001800 NO RMS Displacement 0.002231 0.001200 NO Predicted change in Energy=-2.618370D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026052 -0.080429 0.113637 2 8 0 0.312486 0.664703 1.304532 3 6 0 1.335203 0.197884 2.057849 4 8 0 2.171784 0.899341 2.537433 5 1 0 -0.986922 0.178393 -0.183987 6 1 0 0.728651 0.201230 -0.672287 7 1 0 0.088025 -1.158018 0.295916 8 1 0 1.326017 -0.903104 2.159407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433701 0.000000 3 C 2.360359 1.353276 0.000000 4 O 3.382144 2.243232 1.192439 0.000000 5 H 1.087053 2.034858 3.227766 4.231231 0.000000 6 H 1.091170 2.072634 2.796704 3.587797 1.783857 7 H 1.094653 2.095233 2.549183 3.687706 1.780958 8 H 2.559664 2.053309 1.105701 2.026582 3.465663 6 7 8 6 H 0.000000 7 H 1.787561 0.000000 8 H 3.097562 2.251711 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.6023365 4.7968321 4.6255217 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7449228930 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001709 0.000599 -0.000598 Rot= 1.000000 0.000397 0.000376 0.000694 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130739784 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003638238 -0.003249158 0.002906170 2 8 0.003304798 0.005125739 -0.001304405 3 6 0.004433227 -0.002628588 -0.007683857 4 8 -0.004114496 0.000752470 0.006070278 5 1 -0.000002792 -0.000002868 -0.000003980 6 1 0.000000778 -0.000000214 0.000003620 7 1 -0.000000344 0.000000877 0.000002036 8 1 0.000017067 0.000001741 0.000010138 ------------------------------------------------------------------- Cartesian Forces: Max 0.007683857 RMS 0.002965669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008939049 RMS 0.002321169 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 137 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.62D-06 DEPred=-2.62D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 8.4853D-01 4.6654D-02 Trust test= 1.00D+00 RLast= 1.56D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.03754 0.09860 0.10281 0.15343 Eigenvalues --- 0.15993 0.16621 0.19246 0.23076 0.27556 Eigenvalues --- 0.33562 0.34757 0.34773 0.34864 0.35962 Eigenvalues --- 0.40300 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.00473480D-03 Quartic linear search produced a step of 0.00076. Iteration 1 RMS(Cart)= 0.00023284 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70930 0.00000 -0.00000 0.00001 0.00001 2.70931 R2 2.05423 0.00000 0.00000 0.00001 0.00001 2.05424 R3 2.06201 -0.00000 -0.00000 -0.00001 -0.00001 2.06200 R4 2.06859 -0.00000 -0.00000 0.00000 0.00000 2.06860 R5 2.55732 0.00001 -0.00000 0.00002 0.00001 2.55734 R6 2.25338 -0.00000 0.00000 -0.00001 -0.00001 2.25337 R7 2.08947 -0.00000 0.00000 -0.00001 -0.00001 2.08946 A1 1.86487 0.00001 0.00000 0.00007 0.00007 1.86494 A2 1.91291 -0.00000 -0.00000 -0.00002 -0.00002 1.91289 A3 1.94121 -0.00001 -0.00000 -0.00005 -0.00005 1.94116 A4 1.91916 0.00000 -0.00000 0.00002 0.00002 1.91918 A5 1.90999 -0.00000 0.00000 -0.00002 -0.00002 1.90998 A6 1.91515 0.00000 -0.00000 -0.00000 -0.00000 1.91514 A7 2.01983 0.00001 0.00000 0.00002 0.00002 2.01985 A8 2.15455 0.00003 -0.00000 0.00004 0.00004 2.15459 A9 1.96962 -0.00001 0.00000 0.00012 0.00012 1.96974 A10 2.15872 0.00008 0.00000 -0.00015 -0.00015 2.15857 D1 2.80198 0.00000 -0.00000 0.00040 0.00039 2.80238 D2 -1.40237 0.00000 -0.00000 0.00045 0.00045 -1.40192 D3 0.71846 -0.00000 -0.00000 0.00040 0.00040 0.71886 D4 2.37365 0.00894 0.00000 0.00000 0.00000 2.37365 D5 -0.74286 0.00492 0.00001 0.00005 0.00005 -0.74281 D6 -3.11381 -0.00444 0.00001 0.00005 0.00005 -3.11375 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000641 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-5.330375D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3533 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8489 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.6018 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2229 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9596 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4346 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7298 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7275 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4468 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8509 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6856 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 160.5419 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -80.3499 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 41.1648 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 136.0 -DE/DX = 0.0089 ! ! D5 D(1,2,3,8) -42.5627 -DE/DX = 0.0049 ! ! D6 D(2,3,4,8) -178.4081 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412657 RMS(Int)= 0.00216887 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00216882 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216882 Iteration 1 RMS(Cart)= 0.00146520 RMS(Int)= 0.00077029 Iteration 2 RMS(Cart)= 0.00052035 RMS(Int)= 0.00085396 Iteration 3 RMS(Cart)= 0.00018481 RMS(Int)= 0.00091810 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094421 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095386 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095733 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095857 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095901 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025337 -0.080927 0.113741 2 8 0 0.315367 0.666424 1.302378 3 6 0 1.337575 0.198538 2.055738 4 8 0 2.167080 0.900421 2.546850 5 1 0 -0.987063 0.180392 -0.183667 6 1 0 0.728148 0.196298 -0.673562 7 1 0 0.083944 -1.158219 0.298880 8 1 0 1.330909 -0.902927 2.152141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433704 0.000000 3 C 2.360386 1.353284 0.000000 4 O 3.386757 2.243280 1.192438 0.000000 5 H 1.087058 2.034915 3.227879 4.233531 0.000000 6 H 1.091166 2.072617 2.796513 3.596855 1.783872 7 H 1.094654 2.095206 2.549300 3.691994 1.780951 8 H 2.556418 2.053360 1.105696 2.026584 3.464473 6 7 8 6 H 0.000000 7 H 1.787556 0.000000 8 H 3.091313 2.248260 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.8946392 4.7918141 4.6152039 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7315391736 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.41D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005025 0.001640 -0.001098 Rot= 1.000000 -0.000174 0.000950 -0.000144 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130977915 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003601470 -0.003215551 0.002852266 2 8 0.003608163 0.004930277 -0.001419080 3 6 0.003823198 -0.002416275 -0.006817166 4 8 -0.003973126 0.000695344 0.005671910 5 1 0.000006559 0.000005433 0.000007167 6 1 -0.000034559 -0.000001478 -0.000022639 7 1 0.000000130 0.000025447 -0.000003230 8 1 0.000171105 -0.000023197 -0.000269229 ------------------------------------------------------------------- Cartesian Forces: Max 0.006817166 RMS 0.002785824 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008655972 RMS 0.002250162 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 138 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.03755 0.09860 0.10281 0.15344 Eigenvalues --- 0.15993 0.16621 0.19246 0.23075 0.27556 Eigenvalues --- 0.33562 0.34757 0.34773 0.34864 0.35962 Eigenvalues --- 0.40300 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.19651668D-06 EMin= 2.00475186D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00265239 RMS(Int)= 0.00000699 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70931 0.00005 0.00000 -0.00006 -0.00006 2.70925 R2 2.05424 -0.00001 0.00000 0.00001 0.00001 2.05425 R3 2.06200 -0.00001 0.00000 -0.00003 -0.00003 2.06198 R4 2.06860 -0.00003 0.00000 -0.00011 -0.00011 2.06849 R5 2.55734 -0.00017 0.00000 -0.00063 -0.00063 2.55671 R6 2.25338 -0.00002 0.00000 0.00009 0.00009 2.25347 R7 2.08946 -0.00000 0.00000 0.00001 0.00001 2.08947 A1 1.86493 -0.00003 0.00000 0.00009 0.00009 1.86503 A2 1.91289 0.00005 0.00000 -0.00012 -0.00012 1.91277 A3 1.94116 -0.00000 0.00000 0.00006 0.00006 1.94122 A4 1.91918 -0.00002 0.00000 -0.00012 -0.00012 1.91906 A5 1.90998 0.00000 0.00000 0.00007 0.00007 1.91004 A6 1.91514 -0.00000 0.00000 0.00001 0.00001 1.91515 A7 2.01985 0.00016 0.00000 0.00110 0.00110 2.02094 A8 2.15462 -0.00011 0.00000 -0.00040 -0.00041 2.15421 A9 1.96969 0.00003 0.00000 0.00008 0.00007 1.96976 A10 2.15873 0.00014 0.00000 0.00021 0.00020 2.15893 D1 2.80238 -0.00002 0.00000 -0.00732 -0.00732 2.79505 D2 -1.40192 -0.00003 0.00000 -0.00747 -0.00747 -1.40940 D3 0.71886 -0.00000 0.00000 -0.00750 -0.00750 0.71136 D4 2.39110 0.00866 0.00000 0.00000 0.00000 2.39110 D5 -0.73319 0.00504 0.00000 0.00726 0.00726 -0.72594 D6 -3.12243 -0.00400 0.00000 0.00804 0.00804 -3.11439 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004754 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-2.600052D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025825 -0.080808 0.113496 2 8 0 0.317718 0.668243 1.300569 3 6 0 1.336177 0.198707 2.057375 4 8 0 2.167428 0.899163 2.547683 5 1 0 -0.987630 0.178777 -0.181847 6 1 0 0.726322 0.196653 -0.675765 7 1 0 0.086460 -1.157767 0.299582 8 1 0 1.328997 -0.902967 2.151407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433674 0.000000 3 C 2.360893 1.352951 0.000000 4 O 3.387045 2.242776 1.192485 0.000000 5 H 1.087062 2.034962 3.227164 4.233637 0.000000 6 H 1.091152 2.072499 2.800353 3.600128 1.783790 7 H 1.094598 2.095177 2.547871 3.689898 1.780953 8 H 2.554855 2.053122 1.105702 2.026740 3.461359 6 7 8 6 H 0.000000 7 H 1.787507 0.000000 8 H 3.092779 2.244566 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9291673 4.7916351 4.6147537 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7371845779 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.42D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001931 0.000683 -0.000782 Rot= 0.999999 0.000450 0.000407 0.000806 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130980513 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003632958 -0.003170440 0.002891005 2 8 0.003297281 0.004986120 -0.001334046 3 6 0.004435700 -0.002501486 -0.007551448 4 8 -0.004114860 0.000687815 0.005982681 5 1 -0.000004264 -0.000004905 -0.000006629 6 1 0.000001746 -0.000000692 0.000005898 7 1 -0.000000179 0.000001271 0.000003470 8 1 0.000017536 0.000002316 0.000009069 ------------------------------------------------------------------- Cartesian Forces: Max 0.007551448 RMS 0.002924583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008847248 RMS 0.002297369 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 138 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.60D-06 DEPred=-2.60D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0640D-02 Trust test= 9.99D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.03673 0.09876 0.10289 0.15348 Eigenvalues --- 0.16019 0.16656 0.19251 0.23034 0.27564 Eigenvalues --- 0.33557 0.34765 0.34774 0.34866 0.35972 Eigenvalues --- 0.40319 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48740875D-08 EMin= 2.03852684D-03 Quartic linear search produced a step of -0.00022. Iteration 1 RMS(Cart)= 0.00044661 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70925 0.00000 0.00000 0.00001 0.00001 2.70926 R2 2.05425 0.00000 -0.00000 0.00001 0.00001 2.05426 R3 2.06198 -0.00000 0.00000 -0.00002 -0.00002 2.06196 R4 2.06849 -0.00000 0.00000 0.00000 0.00000 2.06849 R5 2.55671 0.00001 0.00000 0.00002 0.00002 2.55673 R6 2.25347 -0.00000 -0.00000 -0.00001 -0.00001 2.25346 R7 2.08947 -0.00000 -0.00000 -0.00001 -0.00001 2.08946 A1 1.86503 0.00002 -0.00000 0.00011 0.00011 1.86514 A2 1.91277 -0.00001 0.00000 -0.00003 -0.00003 1.91274 A3 1.94122 -0.00001 -0.00000 -0.00008 -0.00008 1.94114 A4 1.91906 0.00000 0.00000 0.00004 0.00004 1.91910 A5 1.91004 -0.00000 -0.00000 -0.00003 -0.00003 1.91001 A6 1.91515 0.00000 -0.00000 -0.00001 -0.00001 1.91515 A7 2.02094 0.00001 -0.00000 0.00004 0.00004 2.02099 A8 2.15421 0.00003 0.00000 0.00005 0.00005 2.15426 A9 1.96976 -0.00001 -0.00000 0.00011 0.00011 1.96987 A10 2.15893 0.00008 -0.00000 -0.00016 -0.00016 2.15877 D1 2.79505 0.00000 0.00000 0.00079 0.00079 2.79584 D2 -1.40940 0.00001 0.00000 0.00089 0.00089 -1.40851 D3 0.71136 -0.00000 0.00000 0.00080 0.00080 0.71217 D4 2.39110 0.00885 -0.00000 0.00000 0.00000 2.39110 D5 -0.72594 0.00488 -0.00000 0.00011 0.00011 -0.72582 D6 -3.11439 -0.00440 -0.00000 0.00012 0.00012 -3.11428 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001123 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-8.803677D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0912 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.353 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8583 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5939 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2236 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9541 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4375 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7302 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7916 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4273 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.859 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6977 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 160.1448 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -80.7524 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 40.758 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 137.0 -DE/DX = 0.0088 ! ! D5 D(1,2,3,8) -41.593 -DE/DX = 0.0049 ! ! D6 D(2,3,4,8) -178.4416 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412568 RMS(Int)= 0.00216892 Iteration 2 RMS(Cart)= 0.00001539 RMS(Int)= 0.00216887 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216887 Iteration 1 RMS(Cart)= 0.00146495 RMS(Int)= 0.00077035 Iteration 2 RMS(Cart)= 0.00052029 RMS(Int)= 0.00085402 Iteration 3 RMS(Cart)= 0.00018480 RMS(Int)= 0.00091818 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094429 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095394 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095741 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095865 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095909 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025065 -0.081307 0.113629 2 8 0 0.320514 0.669854 1.298493 3 6 0 1.338586 0.199376 2.055254 4 8 0 2.162574 0.900257 2.557076 5 1 0 -0.987727 0.180923 -0.181676 6 1 0 0.725944 0.191603 -0.676868 7 1 0 0.082141 -1.157962 0.302590 8 1 0 1.334199 -0.902744 2.144004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433679 0.000000 3 C 2.360938 1.352963 0.000000 4 O 3.391585 2.242834 1.192482 0.000000 5 H 1.087069 2.035055 3.227372 4.235871 0.000000 6 H 1.091144 2.072474 2.799979 3.608946 1.783816 7 H 1.094600 2.095127 2.548108 3.694208 1.780940 8 H 2.551669 2.053171 1.105697 2.026732 3.460414 6 7 8 6 H 0.000000 7 H 1.787497 0.000000 8 H 3.086241 2.241337 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.2220001 4.7866877 4.6046083 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7239025872 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004933 0.001587 -0.001069 Rot= 1.000000 -0.000191 0.000942 -0.000176 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131216077 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003580992 -0.003144991 0.002838555 2 8 0.003588535 0.004799808 -0.001440215 3 6 0.003815790 -0.002303934 -0.006696466 4 8 -0.003966916 0.000637897 0.005583341 5 1 0.000008089 0.000007836 0.000010459 6 1 -0.000035528 -0.000001410 -0.000025648 7 1 -0.000000400 0.000025556 -0.000004751 8 1 0.000171422 -0.000020763 -0.000265275 ------------------------------------------------------------------- Cartesian Forces: Max 0.006696466 RMS 0.002745397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008557234 RMS 0.002224550 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 139 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00204 0.03673 0.09877 0.10289 0.15350 Eigenvalues --- 0.16019 0.16656 0.19251 0.23033 0.27564 Eigenvalues --- 0.33557 0.34765 0.34774 0.34866 0.35972 Eigenvalues --- 0.40319 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.12117858D-06 EMin= 2.03853599D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238345 RMS(Int)= 0.00000631 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70926 0.00005 0.00000 -0.00005 -0.00005 2.70921 R2 2.05426 -0.00001 0.00000 0.00002 0.00002 2.05428 R3 2.06196 -0.00000 0.00000 -0.00003 -0.00003 2.06193 R4 2.06850 -0.00003 0.00000 -0.00010 -0.00010 2.06839 R5 2.55673 -0.00017 0.00000 -0.00061 -0.00061 2.55612 R6 2.25346 -0.00002 0.00000 0.00008 0.00008 2.25355 R7 2.08946 -0.00000 0.00000 0.00001 0.00001 2.08947 A1 1.86514 -0.00003 0.00000 0.00015 0.00015 1.86529 A2 1.91274 0.00006 0.00000 -0.00012 -0.00012 1.91262 A3 1.94114 0.00000 0.00000 0.00001 0.00001 1.94115 A4 1.91910 -0.00002 0.00000 -0.00009 -0.00009 1.91901 A5 1.91001 0.00000 0.00000 0.00005 0.00005 1.91006 A6 1.91515 -0.00000 0.00000 0.00001 0.00001 1.91516 A7 2.02099 0.00016 0.00000 0.00112 0.00112 2.02211 A8 2.15430 -0.00011 0.00000 -0.00038 -0.00039 2.15390 A9 1.96983 0.00003 0.00000 0.00008 0.00007 1.96990 A10 2.15893 0.00014 0.00000 0.00019 0.00018 2.15912 D1 2.79584 -0.00002 0.00000 -0.00672 -0.00672 2.78913 D2 -1.40851 -0.00004 0.00000 -0.00681 -0.00681 -1.41531 D3 0.71217 0.00000 0.00000 -0.00687 -0.00687 0.70530 D4 2.40855 0.00856 0.00000 0.00000 0.00000 2.40855 D5 -0.71621 0.00499 0.00000 0.00726 0.00726 -0.70895 D6 -3.12296 -0.00395 0.00000 0.00804 0.00804 -3.11491 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004184 0.001800 NO RMS Displacement 0.002382 0.001200 NO Predicted change in Energy=-2.562727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025482 -0.081203 0.113402 2 8 0 0.322728 0.671488 1.296815 3 6 0 1.337234 0.199540 2.056871 4 8 0 2.162798 0.899179 2.557935 5 1 0 -0.988230 0.179549 -0.180079 6 1 0 0.724325 0.191774 -0.678848 7 1 0 0.084261 -1.157546 0.303296 8 1 0 1.332699 -0.902782 2.143107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433654 0.000000 3 C 2.361478 1.352643 0.000000 4 O 3.391903 2.242349 1.192525 0.000000 5 H 1.087077 2.035149 3.226783 4.235985 0.000000 6 H 1.091127 2.072353 2.803547 3.611979 1.783751 7 H 1.094545 2.095068 2.546891 3.692402 1.780930 8 H 2.550198 2.052943 1.105699 2.026871 3.457650 6 7 8 6 H 0.000000 7 H 1.787443 0.000000 8 H 3.087329 2.237947 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.2577757 4.7864111 4.6040836 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7289920236 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001823 0.000606 -0.000704 Rot= 1.000000 0.000418 0.000391 0.000737 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131218642 A.U. after 7 cycles NFock= 7 Conv=0.80D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003599901 -0.003113456 0.002885106 2 8 0.003274077 0.004865964 -0.001353120 3 6 0.004422178 -0.002389280 -0.007434364 4 8 -0.004109077 0.000632794 0.005891952 5 1 0.000001429 0.000003030 0.000003545 6 1 -0.000001957 0.000001357 -0.000002968 7 1 -0.000000449 -0.000000210 -0.000001987 8 1 0.000013701 -0.000000198 0.000011836 ------------------------------------------------------------------- Cartesian Forces: Max 0.007434364 RMS 0.002884870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008746168 RMS 0.002271138 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 139 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-06 DEPred=-2.56D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8188D-02 Trust test= 1.00D+00 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.03732 0.09869 0.10284 0.15346 Eigenvalues --- 0.16008 0.16639 0.19249 0.23052 0.27546 Eigenvalues --- 0.33559 0.34762 0.34773 0.34865 0.35962 Eigenvalues --- 0.40314 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12810771D-08 EMin= 2.01197881D-03 Quartic linear search produced a step of 0.00144. Iteration 1 RMS(Cart)= 0.00047703 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70921 -0.00000 -0.00000 -0.00000 -0.00000 2.70921 R2 2.05428 -0.00000 0.00000 -0.00000 -0.00000 2.05427 R3 2.06193 0.00000 -0.00000 0.00001 0.00001 2.06194 R4 2.06839 0.00000 -0.00000 -0.00001 -0.00001 2.06838 R5 2.55612 -0.00000 -0.00000 -0.00001 -0.00001 2.55611 R6 2.25355 0.00000 0.00000 0.00001 0.00001 2.25355 R7 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A1 1.86529 -0.00001 0.00000 -0.00006 -0.00006 1.86524 A2 1.91262 0.00000 -0.00000 -0.00000 -0.00000 1.91262 A3 1.94115 0.00000 0.00000 0.00006 0.00006 1.94120 A4 1.91901 -0.00000 -0.00000 -0.00004 -0.00004 1.91898 A5 1.91006 0.00000 0.00000 0.00003 0.00003 1.91008 A6 1.91516 -0.00000 0.00000 0.00001 0.00001 1.91516 A7 2.02211 -0.00000 0.00000 -0.00003 -0.00003 2.02208 A8 2.15390 0.00002 -0.00000 -0.00001 -0.00001 2.15390 A9 1.96990 -0.00001 0.00000 0.00012 0.00012 1.97002 A10 2.15912 0.00008 0.00000 -0.00011 -0.00011 2.15900 D1 2.78913 -0.00000 -0.00001 -0.00091 -0.00092 2.78820 D2 -1.41531 -0.00000 -0.00001 -0.00099 -0.00100 -1.41631 D3 0.70530 0.00000 -0.00001 -0.00094 -0.00095 0.70434 D4 2.40855 0.00875 0.00000 0.00000 0.00000 2.40855 D5 -0.70895 0.00482 0.00001 -0.00007 -0.00006 -0.70901 D6 -3.11491 -0.00435 0.00001 -0.00008 -0.00007 -3.11498 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001010 0.001800 YES RMS Displacement 0.000477 0.001200 YES Predicted change in Energy=-5.604590D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3526 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8734 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5851 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2195 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9513 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4382 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7303 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8584 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4096 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8668 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7082 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 159.8051 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -81.0915 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 40.4104 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 138.0 -DE/DX = 0.0087 ! ! D5 D(1,2,3,8) -40.6199 -DE/DX = 0.0048 ! ! D6 D(2,3,4,8) -178.4713 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412485 RMS(Int)= 0.00216898 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00216893 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216893 Iteration 1 RMS(Cart)= 0.00146474 RMS(Int)= 0.00077041 Iteration 2 RMS(Cart)= 0.00052024 RMS(Int)= 0.00085409 Iteration 3 RMS(Cart)= 0.00018479 RMS(Int)= 0.00091826 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094438 Iteration 5 RMS(Cart)= 0.00002332 RMS(Int)= 0.00095403 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095750 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095874 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095918 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024924 -0.081659 0.113445 2 8 0 0.325976 0.673479 1.294333 3 6 0 1.339535 0.200168 2.054792 4 8 0 2.158148 0.899789 2.567173 5 1 0 -0.988485 0.181140 -0.179250 6 1 0 0.723332 0.187231 -0.680591 7 1 0 0.080995 -1.157639 0.306173 8 1 0 1.336871 -0.902510 2.136425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433653 0.000000 3 C 2.361452 1.352636 0.000000 4 O 3.396273 2.242364 1.192532 0.000000 5 H 1.087075 2.035105 3.226605 4.237995 0.000000 6 H 1.091132 2.072355 2.803960 3.621383 1.783731 7 H 1.094542 2.095106 2.546611 3.695903 1.780942 8 H 2.547047 2.052990 1.105698 2.026900 3.455999 6 7 8 6 H 0.000000 7 H 1.787450 0.000000 8 H 3.082134 2.234309 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.5473529 4.7817782 4.5943403 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7169536620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005245 0.001729 -0.001368 Rot= 1.000000 -0.000104 0.000992 0.000012 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131451369 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003579288 -0.003046631 0.002808007 2 8 0.003577230 0.004641349 -0.001468142 3 6 0.003811527 -0.002175606 -0.006541677 4 8 -0.003955683 0.000572492 0.005483655 5 1 0.000002323 0.000000149 0.000000792 6 1 -0.000031941 -0.000003849 -0.000017400 7 1 -0.000000442 0.000027565 0.000000629 8 1 0.000176273 -0.000015469 -0.000265863 ------------------------------------------------------------------- Cartesian Forces: Max 0.006541677 RMS 0.002697812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008448577 RMS 0.002196382 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 140 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00201 0.03732 0.09869 0.10285 0.15347 Eigenvalues --- 0.16008 0.16638 0.19249 0.23051 0.27546 Eigenvalues --- 0.33559 0.34762 0.34773 0.34865 0.35962 Eigenvalues --- 0.40315 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.08809962D-06 EMin= 2.01198728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00200506 RMS(Int)= 0.00000553 Iteration 2 RMS(Cart)= 0.00000651 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70921 0.00005 0.00000 -0.00004 -0.00004 2.70917 R2 2.05427 -0.00000 0.00000 0.00003 0.00003 2.05430 R3 2.06194 -0.00001 0.00000 -0.00005 -0.00005 2.06189 R4 2.06839 -0.00003 0.00000 -0.00010 -0.00010 2.06829 R5 2.55611 -0.00015 0.00000 -0.00057 -0.00057 2.55554 R6 2.25356 -0.00002 0.00000 0.00007 0.00007 2.25363 R7 2.08947 -0.00000 0.00000 -0.00000 -0.00000 2.08946 A1 1.86524 -0.00001 0.00000 0.00025 0.00025 1.86549 A2 1.91262 0.00005 0.00000 -0.00014 -0.00014 1.91248 A3 1.94120 -0.00001 0.00000 -0.00008 -0.00008 1.94113 A4 1.91898 -0.00002 0.00000 -0.00005 -0.00005 1.91893 A5 1.91008 -0.00000 0.00000 0.00001 0.00001 1.91009 A6 1.91516 -0.00000 0.00000 0.00000 0.00000 1.91516 A7 2.02208 0.00018 0.00000 0.00117 0.00117 2.02325 A8 2.15393 -0.00011 0.00000 -0.00035 -0.00036 2.15357 A9 1.96998 0.00003 0.00000 0.00007 0.00007 1.97004 A10 2.15916 0.00013 0.00000 0.00017 0.00016 2.15931 D1 2.78820 -0.00002 0.00000 -0.00574 -0.00574 2.78246 D2 -1.41631 -0.00002 0.00000 -0.00572 -0.00572 -1.42203 D3 0.70434 -0.00000 0.00000 -0.00586 -0.00586 0.69848 D4 2.42601 0.00845 0.00000 0.00000 0.00000 2.42601 D5 -0.69940 0.00493 0.00000 0.00732 0.00732 -0.69207 D6 -3.12366 -0.00390 0.00000 0.00811 0.00811 -3.11555 Item Value Threshold Converged? Maximum Force 0.000306 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.003744 0.001800 NO RMS Displacement 0.002003 0.001200 NO Predicted change in Energy=-2.546489D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025222 -0.081574 0.113260 2 8 0 0.327957 0.674844 1.292873 3 6 0 1.338255 0.200339 2.056384 4 8 0 2.158191 0.898969 2.568085 5 1 0 -0.988892 0.180124 -0.178025 6 1 0 0.722049 0.187110 -0.682198 7 1 0 0.082490 -1.157271 0.306920 8 1 0 1.336025 -0.902542 2.135202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433633 0.000000 3 C 2.362045 1.352333 0.000000 4 O 3.396643 2.241909 1.192568 0.000000 5 H 1.087089 2.035284 3.226237 4.238159 0.000000 6 H 1.091106 2.072221 2.807083 3.624029 1.783693 7 H 1.094489 2.094994 2.545716 3.694526 1.780915 8 H 2.545671 2.052770 1.105696 2.027014 3.453755 6 7 8 6 H 0.000000 7 H 1.787387 0.000000 8 H 3.082540 2.231333 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.5852112 4.7813501 4.5936929 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7212498064 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.45D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001641 0.000498 -0.000564 Rot= 1.000000 0.000368 0.000364 0.000630 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131453913 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003575958 -0.003038520 0.002867729 2 8 0.003253783 0.004728271 -0.001374924 3 6 0.004408426 -0.002268551 -0.007295156 4 8 -0.004098412 0.000573731 0.005792425 5 1 0.000002900 0.000004941 0.000006093 6 1 -0.000002882 0.000001669 -0.000005166 7 1 -0.000000631 -0.000000645 -0.000003294 8 1 0.000012773 -0.000000896 0.000012293 ------------------------------------------------------------------- Cartesian Forces: Max 0.007295156 RMS 0.002839870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008635781 RMS 0.002242505 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 140 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-06 DEPred=-2.55D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.49D-02 DXNew= 8.4853D-01 4.4652D-02 Trust test= 9.99D-01 RLast= 1.49D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03813 0.09858 0.10279 0.15341 Eigenvalues --- 0.15996 0.16618 0.19246 0.23094 0.27521 Eigenvalues --- 0.33566 0.34754 0.34774 0.34864 0.35947 Eigenvalues --- 0.40311 0.923461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.90154455D-08 EMin= 1.97823852D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.00068300 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70917 -0.00000 0.00000 -0.00000 -0.00000 2.70917 R2 2.05430 -0.00000 -0.00000 -0.00001 -0.00001 2.05429 R3 2.06189 0.00000 0.00000 0.00001 0.00002 2.06191 R4 2.06829 0.00000 0.00000 -0.00001 -0.00001 2.06828 R5 2.55554 -0.00001 0.00000 -0.00002 -0.00002 2.55551 R6 2.25363 0.00000 -0.00000 0.00001 0.00001 2.25364 R7 2.08946 0.00000 0.00000 -0.00000 -0.00000 2.08946 A1 1.86549 -0.00001 -0.00000 -0.00010 -0.00010 1.86539 A2 1.91248 0.00001 0.00000 0.00001 0.00001 1.91249 A3 1.94113 0.00001 0.00000 0.00009 0.00009 1.94122 A4 1.91893 -0.00000 0.00000 -0.00005 -0.00005 1.91888 A5 1.91009 0.00000 -0.00000 0.00004 0.00004 1.91013 A6 1.91516 -0.00000 -0.00000 0.00001 0.00001 1.91518 A7 2.02325 -0.00001 -0.00000 -0.00004 -0.00004 2.02321 A8 2.15357 0.00001 0.00000 -0.00002 -0.00002 2.15355 A9 1.97004 -0.00001 -0.00000 0.00013 0.00013 1.97017 A10 2.15931 0.00008 -0.00000 -0.00010 -0.00010 2.15921 D1 2.78246 -0.00000 0.00000 -0.00132 -0.00132 2.78114 D2 -1.42203 -0.00001 0.00000 -0.00144 -0.00144 -1.42347 D3 0.69848 0.00000 0.00000 -0.00136 -0.00136 0.69712 D4 2.42601 0.00864 -0.00000 0.00000 0.00000 2.42601 D5 -0.69207 0.00476 -0.00000 -0.00007 -0.00007 -0.69214 D6 -3.11555 -0.00430 -0.00000 -0.00008 -0.00008 -3.11563 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001454 0.001800 YES RMS Displacement 0.000683 0.001200 YES Predicted change in Energy=-9.317109D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3523 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8847 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5772 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2184 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9467 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4402 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7308 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9239 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3906 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8751 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7196 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 159.4234 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -81.4766 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 40.02 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 139.0 -DE/DX = 0.0086 ! ! D5 D(1,2,3,8) -39.6528 -DE/DX = 0.0048 ! ! D6 D(2,3,4,8) -178.5077 -DE/DX = -0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412398 RMS(Int)= 0.00216903 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00216898 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216898 Iteration 1 RMS(Cart)= 0.00146450 RMS(Int)= 0.00077046 Iteration 2 RMS(Cart)= 0.00052018 RMS(Int)= 0.00085415 Iteration 3 RMS(Cart)= 0.00018478 RMS(Int)= 0.00091833 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094445 Iteration 5 RMS(Cart)= 0.00002332 RMS(Int)= 0.00095411 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095758 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095882 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095926 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024714 -0.082015 0.113287 2 8 0 0.331325 0.676906 1.290286 3 6 0 1.340535 0.200961 2.054316 4 8 0 2.153516 0.899419 2.577249 5 1 0 -0.989172 0.181609 -0.177036 6 1 0 0.720905 0.182677 -0.684077 7 1 0 0.079467 -1.157326 0.309773 8 1 0 1.340007 -0.902230 2.128703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433631 0.000000 3 C 2.362002 1.352320 0.000000 4 O 3.400900 2.241911 1.192578 0.000000 5 H 1.087084 2.035207 3.225964 4.240027 0.000000 6 H 1.091115 2.072232 2.807681 3.633503 1.783663 7 H 1.094485 2.095053 2.545322 3.697746 1.780933 8 H 2.542567 2.052816 1.105696 2.027050 3.451987 6 7 8 6 H 0.000000 7 H 1.787397 0.000000 8 H 3.077668 2.227675 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.8734300 4.7768832 4.5842173 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7097791191 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.45D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005310 0.001747 -0.001465 Rot= 0.999999 -0.000082 0.001007 0.000062 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131683578 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003558642 -0.002961369 0.002782322 2 8 0.003553461 0.004494864 -0.001488333 3 6 0.003796866 -0.002057676 -0.006396823 4 8 -0.003938937 0.000513727 0.005381173 5 1 0.000001034 -0.000001258 -0.000000853 6 1 -0.000031121 -0.000004593 -0.000016109 7 1 -0.000000687 0.000028319 0.000001670 8 1 0.000178026 -0.000012015 -0.000263047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006396823 RMS 0.002650706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008331687 RMS 0.002166056 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 141 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03813 0.09857 0.10280 0.15342 Eigenvalues --- 0.15996 0.16618 0.19245 0.23093 0.27521 Eigenvalues --- 0.33566 0.34754 0.34774 0.34864 0.35947 Eigenvalues --- 0.40312 0.923461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.01562384D-06 EMin= 1.97825625D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00225369 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000726 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000290 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70917 0.00005 0.00000 -0.00004 -0.00004 2.70913 R2 2.05429 -0.00000 0.00000 0.00002 0.00002 2.05431 R3 2.06191 -0.00001 0.00000 -0.00004 -0.00004 2.06187 R4 2.06828 -0.00003 0.00000 -0.00011 -0.00011 2.06817 R5 2.55551 -0.00015 0.00000 -0.00058 -0.00058 2.55494 R6 2.25365 -0.00002 0.00000 0.00007 0.00007 2.25372 R7 2.08946 -0.00001 0.00000 -0.00000 -0.00000 2.08946 A1 1.86539 -0.00001 0.00000 0.00018 0.00018 1.86557 A2 1.91249 0.00005 0.00000 -0.00012 -0.00012 1.91237 A3 1.94122 -0.00002 0.00000 -0.00002 -0.00002 1.94120 A4 1.91888 -0.00002 0.00000 -0.00008 -0.00008 1.91880 A5 1.91013 -0.00000 0.00000 0.00003 0.00003 1.91016 A6 1.91518 0.00000 0.00000 0.00001 0.00001 1.91519 A7 2.02321 0.00018 0.00000 0.00114 0.00114 2.02435 A8 2.15358 -0.00010 0.00000 -0.00037 -0.00038 2.15320 A9 1.97013 0.00003 0.00000 0.00009 0.00008 1.97021 A10 2.15936 0.00012 0.00000 0.00018 0.00017 2.15954 D1 2.78114 -0.00002 0.00000 -0.00649 -0.00649 2.77466 D2 -1.42347 -0.00002 0.00000 -0.00654 -0.00654 -1.43001 D3 0.69712 -0.00000 0.00000 -0.00662 -0.00662 0.69050 D4 2.44346 0.00833 0.00000 0.00000 0.00000 2.44346 D5 -0.68253 0.00486 0.00000 0.00721 0.00721 -0.67532 D6 -3.12431 -0.00384 0.00000 0.00799 0.00799 -3.11632 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.004137 0.001800 NO RMS Displacement 0.002252 0.001200 NO Predicted change in Energy=-2.510095D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025098 -0.081917 0.113047 2 8 0 0.333515 0.678400 1.288648 3 6 0 1.339203 0.201094 2.055926 4 8 0 2.153661 0.898459 2.578109 5 1 0 -0.989645 0.180383 -0.175523 6 1 0 0.719357 0.182767 -0.685974 7 1 0 0.081388 -1.156929 0.310419 8 1 0 1.338720 -0.902258 2.127848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433611 0.000000 3 C 2.362573 1.352016 0.000000 4 O 3.401243 2.241443 1.192617 0.000000 5 H 1.087095 2.035330 3.225420 4.240106 0.000000 6 H 1.091095 2.072115 2.811150 3.636438 1.783607 7 H 1.094429 2.094977 2.544233 3.696127 1.780914 8 H 2.541257 2.052602 1.105694 2.027177 3.449480 6 7 8 6 H 0.000000 7 H 1.787341 0.000000 8 H 3.078716 2.224587 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.9104105 4.7765093 4.5836339 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7142357897 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001792 0.000548 -0.000693 Rot= 1.000000 0.000403 0.000385 0.000703 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131686090 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003571356 -0.002936097 0.002833780 2 8 0.003240655 0.004563260 -0.001403095 3 6 0.004400759 -0.002133105 -0.007126194 4 8 -0.004083426 0.000506976 0.005683843 5 1 -0.000003096 -0.000003291 -0.000004431 6 1 0.000000968 -0.000000287 0.000004030 7 1 -0.000000151 0.000000834 0.000002314 8 1 0.000015647 0.000001710 0.000009753 ------------------------------------------------------------------- Cartesian Forces: Max 0.007126194 RMS 0.002788643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008516872 RMS 0.002211658 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 141 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.51D-06 DEPred=-2.51D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 8.4853D-01 4.7102D-02 Trust test= 1.00D+00 RLast= 1.57D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.03770 0.09867 0.10283 0.15345 Eigenvalues --- 0.16008 0.16636 0.19249 0.23062 0.27525 Eigenvalues --- 0.33559 0.34761 0.34773 0.34865 0.35953 Eigenvalues --- 0.40317 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99492710D-03 Quartic linear search produced a step of 0.00118. Iteration 1 RMS(Cart)= 0.00023175 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70913 0.00000 -0.00000 0.00001 0.00001 2.70914 R2 2.05431 0.00000 0.00000 0.00001 0.00001 2.05432 R3 2.06187 -0.00000 -0.00000 -0.00001 -0.00001 2.06186 R4 2.06817 -0.00000 -0.00000 0.00000 0.00000 2.06817 R5 2.55494 0.00001 -0.00000 0.00002 0.00002 2.55496 R6 2.25372 -0.00000 0.00000 -0.00001 -0.00001 2.25371 R7 2.08946 -0.00000 -0.00000 -0.00001 -0.00001 2.08945 A1 1.86557 0.00001 0.00000 0.00008 0.00008 1.86565 A2 1.91237 -0.00001 -0.00000 -0.00003 -0.00003 1.91234 A3 1.94120 -0.00001 -0.00000 -0.00005 -0.00005 1.94115 A4 1.91880 0.00000 -0.00000 0.00002 0.00002 1.91883 A5 1.91016 -0.00000 0.00000 -0.00002 -0.00002 1.91014 A6 1.91519 0.00000 0.00000 -0.00000 -0.00000 1.91518 A7 2.02435 0.00001 0.00000 0.00002 0.00002 2.02438 A8 2.15320 0.00002 -0.00000 0.00004 0.00004 2.15324 A9 1.97021 -0.00001 0.00000 0.00011 0.00011 1.97031 A10 2.15954 0.00007 0.00000 -0.00014 -0.00014 2.15939 D1 2.77466 -0.00000 -0.00001 0.00040 0.00039 2.77505 D2 -1.43001 0.00000 -0.00001 0.00046 0.00045 -1.42956 D3 0.69050 -0.00000 -0.00001 0.00040 0.00040 0.69090 D4 2.44346 0.00852 0.00000 0.00000 0.00000 2.44346 D5 -0.67532 0.00469 0.00001 0.00005 0.00006 -0.67526 D6 -3.11632 -0.00423 0.00001 0.00005 0.00006 -3.11626 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-5.254918D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.352 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8894 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5708 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2225 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9392 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4441 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.732 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9869 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3693 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8845 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7324 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 158.9761 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -81.9337 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 39.5627 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 140.0 -DE/DX = 0.0085 ! ! D5 D(1,2,3,8) -38.6928 -DE/DX = 0.0047 ! ! D6 D(2,3,4,8) -178.5519 -DE/DX = -0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412304 RMS(Int)= 0.00216907 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00216902 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216902 Iteration 1 RMS(Cart)= 0.00146423 RMS(Int)= 0.00077050 Iteration 2 RMS(Cart)= 0.00052010 RMS(Int)= 0.00085420 Iteration 3 RMS(Cart)= 0.00018475 RMS(Int)= 0.00091838 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094451 Iteration 5 RMS(Cart)= 0.00002332 RMS(Int)= 0.00095417 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095764 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095888 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095932 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024390 -0.082383 0.113175 2 8 0 0.336452 0.680053 1.286444 3 6 0 1.341622 0.201764 2.053805 4 8 0 2.148630 0.899216 2.587313 5 1 0 -0.989761 0.182438 -0.175188 6 1 0 0.718793 0.177847 -0.687177 7 1 0 0.077339 -1.157035 0.313421 8 1 0 1.343831 -0.901898 2.120708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433615 0.000000 3 C 2.362601 1.352025 0.000000 4 O 3.405479 2.241491 1.192615 0.000000 5 H 1.087100 2.035394 3.225543 4.242013 0.000000 6 H 1.091090 2.072095 2.810956 3.645147 1.783623 7 H 1.094431 2.094947 2.544343 3.699865 1.780907 8 H 2.538250 2.052651 1.105690 2.027173 3.448561 6 7 8 6 H 0.000000 7 H 1.787335 0.000000 8 H 3.072579 2.221572 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.2002852 4.7719578 4.5742070 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7021104112 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004955 0.001575 -0.001233 Rot= 1.000000 -0.000165 0.000961 -0.000107 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131912428 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003510304 -0.002898057 0.002765639 2 8 0.003515848 0.004368768 -0.001497952 3 6 0.003762350 -0.001955750 -0.006264319 4 8 -0.003915064 0.000465592 0.005274760 5 1 0.000007113 0.000007253 0.000010292 6 1 -0.000034954 -0.000003210 -0.000026007 7 1 -0.000001621 0.000027258 -0.000003967 8 1 0.000176633 -0.000011854 -0.000258445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006264319 RMS 0.002604095 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008205136 RMS 0.002133230 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 142 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00199 0.03770 0.09867 0.10283 0.15346 Eigenvalues --- 0.16008 0.16636 0.19249 0.23061 0.27525 Eigenvalues --- 0.33559 0.34761 0.34773 0.34865 0.35953 Eigenvalues --- 0.40317 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.99170670D-06 EMin= 1.99494920D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00266862 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000878 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70914 0.00005 0.00000 -0.00004 -0.00004 2.70910 R2 2.05432 -0.00001 0.00000 0.00001 0.00001 2.05433 R3 2.06186 -0.00000 0.00000 -0.00002 -0.00002 2.06184 R4 2.06817 -0.00003 0.00000 -0.00011 -0.00011 2.06806 R5 2.55496 -0.00016 0.00000 -0.00059 -0.00059 2.55437 R6 2.25372 -0.00002 0.00000 0.00008 0.00008 2.25380 R7 2.08945 -0.00000 0.00000 -0.00000 -0.00000 2.08945 A1 1.86565 -0.00003 0.00000 0.00007 0.00007 1.86572 A2 1.91234 0.00006 0.00000 -0.00009 -0.00009 1.91225 A3 1.94115 -0.00000 0.00000 0.00006 0.00006 1.94121 A4 1.91883 -0.00002 0.00000 -0.00012 -0.00012 1.91870 A5 1.91014 0.00000 0.00000 0.00006 0.00006 1.91020 A6 1.91518 -0.00000 0.00000 0.00002 0.00002 1.91520 A7 2.02438 0.00016 0.00000 0.00110 0.00110 2.02548 A8 2.15327 -0.00011 0.00000 -0.00041 -0.00042 2.15285 A9 1.97027 0.00003 0.00000 0.00010 0.00010 1.97037 A10 2.15954 0.00013 0.00000 0.00021 0.00020 2.15974 D1 2.77505 -0.00002 0.00000 -0.00754 -0.00754 2.76751 D2 -1.42956 -0.00003 0.00000 -0.00770 -0.00770 -1.43726 D3 0.69090 0.00000 0.00000 -0.00769 -0.00769 0.68321 D4 2.46091 0.00821 0.00000 0.00000 0.00000 2.46091 D5 -0.66564 0.00479 0.00000 0.00710 0.00710 -0.65854 D6 -3.12494 -0.00378 0.00000 0.00787 0.00787 -3.11707 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.004774 0.001800 NO RMS Displacement 0.002667 0.001200 NO Predicted change in Energy=-2.497972D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024898 -0.082266 0.112864 2 8 0 0.338932 0.681745 1.284555 3 6 0 1.340212 0.201852 2.055445 4 8 0 2.148918 0.898060 2.588105 5 1 0 -0.990321 0.180912 -0.173264 6 1 0 0.716878 0.178227 -0.689482 7 1 0 0.079866 -1.156600 0.313942 8 1 0 1.341914 -0.901930 2.120336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433594 0.000000 3 C 2.363132 1.351714 0.000000 4 O 3.405778 2.241000 1.192660 0.000000 5 H 1.087106 2.035432 3.224742 4.241966 0.000000 6 H 1.091079 2.072003 2.814912 3.648490 1.783540 7 H 1.094370 2.094927 2.542970 3.697894 1.780900 8 H 2.536992 2.052445 1.105689 2.027321 3.445644 6 7 8 6 H 0.000000 7 H 1.787290 0.000000 8 H 3.074490 2.218261 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.2357870 4.7716844 4.5737260 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7069533850 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002007 0.000623 -0.000872 Rot= 0.999999 0.000454 0.000416 0.000807 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131914926 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003546758 -0.002848207 0.002804891 2 8 0.003216551 0.004410867 -0.001423335 3 6 0.004378910 -0.002008281 -0.006964145 4 8 -0.004062104 0.000447565 0.005571078 5 1 -0.000004205 -0.000004746 -0.000006343 6 1 0.000001632 -0.000000536 0.000005655 7 1 0.000000051 0.000001159 0.000003310 8 1 0.000015922 0.000002178 0.000008889 ------------------------------------------------------------------- Cartesian Forces: Max 0.006964145 RMS 0.002737340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008388919 RMS 0.002178461 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 142 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.50D-06 DEPred=-2.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1038D-02 Trust test= 1.00D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.03690 0.09884 0.10291 0.15349 Eigenvalues --- 0.16036 0.16676 0.19255 0.23022 0.27535 Eigenvalues --- 0.33552 0.34766 0.34777 0.34867 0.35963 Eigenvalues --- 0.40335 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22075974D-08 EMin= 2.02443228D-03 Quartic linear search produced a step of 0.00065. Iteration 1 RMS(Cart)= 0.00036322 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70910 0.00000 -0.00000 0.00001 0.00001 2.70911 R2 2.05433 0.00000 0.00000 0.00001 0.00001 2.05434 R3 2.06184 -0.00000 -0.00000 -0.00001 -0.00001 2.06183 R4 2.06806 -0.00000 -0.00000 0.00000 0.00000 2.06806 R5 2.55437 0.00001 -0.00000 0.00002 0.00002 2.55439 R6 2.25380 -0.00000 0.00000 -0.00001 -0.00001 2.25379 R7 2.08945 -0.00000 -0.00000 -0.00001 -0.00001 2.08944 A1 1.86572 0.00002 0.00000 0.00011 0.00011 1.86583 A2 1.91225 -0.00001 -0.00000 -0.00004 -0.00004 1.91222 A3 1.94121 -0.00001 0.00000 -0.00007 -0.00007 1.94114 A4 1.91870 0.00000 -0.00000 0.00004 0.00004 1.91874 A5 1.91020 -0.00000 0.00000 -0.00003 -0.00003 1.91017 A6 1.91520 0.00000 0.00000 -0.00001 -0.00001 1.91519 A7 2.02548 0.00001 0.00000 0.00004 0.00004 2.02552 A8 2.15285 0.00003 -0.00000 0.00005 0.00005 2.15290 A9 1.97037 -0.00001 0.00000 0.00010 0.00010 1.97047 A10 2.15974 0.00006 0.00000 -0.00015 -0.00015 2.15959 D1 2.76751 0.00000 -0.00000 0.00064 0.00064 2.76815 D2 -1.43726 0.00001 -0.00001 0.00073 0.00072 -1.43653 D3 0.68321 -0.00000 -0.00001 0.00065 0.00064 0.68385 D4 2.46091 0.00839 0.00000 0.00000 0.00000 2.46091 D5 -0.65854 0.00462 0.00000 0.00010 0.00010 -0.65844 D6 -3.11707 -0.00417 0.00001 0.00010 0.00011 -3.11696 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000936 0.001800 YES RMS Displacement 0.000363 0.001200 YES Predicted change in Energy=-7.383221D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3517 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.8979 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.564 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2233 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9334 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4464 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.733 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0513 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3493 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8938 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7439 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 158.5666 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -82.3488 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 39.1448 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 141.0 -DE/DX = 0.0084 ! ! D5 D(1,2,3,8) -37.7318 -DE/DX = 0.0046 ! ! D6 D(2,3,4,8) -178.595 -DE/DX = -0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412216 RMS(Int)= 0.00216912 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00216907 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216907 Iteration 1 RMS(Cart)= 0.00146398 RMS(Int)= 0.00077055 Iteration 2 RMS(Cart)= 0.00052003 RMS(Int)= 0.00085425 Iteration 3 RMS(Cart)= 0.00018474 RMS(Int)= 0.00091844 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094457 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095423 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095771 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095895 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095939 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024161 -0.082729 0.113012 2 8 0 0.341821 0.683325 1.282395 3 6 0 1.342659 0.202532 2.053318 4 8 0 2.143766 0.898791 2.597269 5 1 0 -0.990409 0.183061 -0.173023 6 1 0 0.716384 0.173237 -0.690572 7 1 0 0.075674 -1.156692 0.316977 8 1 0 1.347240 -0.901524 2.113124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433598 0.000000 3 C 2.363175 1.351725 0.000000 4 O 3.409932 2.241054 1.192657 0.000000 5 H 1.087113 2.035521 3.224931 4.243801 0.000000 6 H 1.091072 2.071976 2.814607 3.657013 1.783563 7 H 1.094373 2.094881 2.543152 3.701587 1.780890 8 H 2.534050 2.052492 1.105684 2.027309 3.444909 6 7 8 6 H 0.000000 7 H 1.787281 0.000000 8 H 3.068191 2.215431 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.5249947 4.7672092 4.5644955 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6949859933 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004890 0.001538 -0.001228 Rot= 1.000000 -0.000175 0.000957 -0.000123 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132137726 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003473275 -0.002815698 0.002736902 2 8 0.003480586 0.004224292 -0.001510767 3 6 0.003731836 -0.001844615 -0.006112146 4 8 -0.003886966 0.000412800 0.005161518 5 1 0.000008201 0.000008970 0.000012738 6 1 -0.000035567 -0.000003398 -0.000028206 7 1 -0.000002151 0.000027297 -0.000004991 8 1 0.000177336 -0.000009649 -0.000255047 ------------------------------------------------------------------- Cartesian Forces: Max 0.006112146 RMS 0.002553033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008070846 RMS 0.002098388 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 143 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00202 0.03690 0.09885 0.10291 0.15350 Eigenvalues --- 0.16036 0.16676 0.19255 0.23021 0.27535 Eigenvalues --- 0.33552 0.34766 0.34777 0.34867 0.35963 Eigenvalues --- 0.40335 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.93118640D-06 EMin= 2.02444778D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00239914 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70911 0.00005 0.00000 -0.00003 -0.00003 2.70907 R2 2.05435 -0.00001 0.00000 0.00002 0.00002 2.05436 R3 2.06183 -0.00000 0.00000 -0.00003 -0.00003 2.06180 R4 2.06806 -0.00003 0.00000 -0.00011 -0.00011 2.06795 R5 2.55439 -0.00016 0.00000 -0.00056 -0.00056 2.55383 R6 2.25380 -0.00002 0.00000 0.00007 0.00007 2.25387 R7 2.08944 -0.00000 0.00000 -0.00001 -0.00001 2.08943 A1 1.86583 -0.00004 0.00000 0.00014 0.00014 1.86597 A2 1.91222 0.00006 0.00000 -0.00010 -0.00010 1.91212 A3 1.94114 0.00000 0.00000 0.00001 0.00001 1.94115 A4 1.91874 -0.00002 0.00000 -0.00010 -0.00010 1.91864 A5 1.91017 0.00000 0.00000 0.00003 0.00003 1.91021 A6 1.91519 -0.00000 0.00000 0.00002 0.00002 1.91521 A7 2.02552 0.00015 0.00000 0.00112 0.00112 2.02664 A8 2.15293 -0.00011 0.00000 -0.00038 -0.00039 2.15254 A9 1.97043 0.00004 0.00000 0.00010 0.00010 1.97053 A10 2.15973 0.00012 0.00000 0.00019 0.00018 2.15991 D1 2.76815 -0.00002 0.00000 -0.00695 -0.00695 2.76120 D2 -1.43653 -0.00004 0.00000 -0.00704 -0.00704 -1.44357 D3 0.68385 0.00000 0.00000 -0.00708 -0.00708 0.67677 D4 2.47837 0.00807 0.00000 0.00000 0.00000 2.47837 D5 -0.64883 0.00472 0.00000 0.00712 0.00712 -0.64171 D6 -3.12564 -0.00372 0.00000 0.00789 0.00789 -3.11775 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004419 0.001800 NO RMS Displacement 0.002398 0.001200 NO Predicted change in Energy=-2.468020D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024594 -0.082622 0.112722 2 8 0 0.344160 0.684843 1.280639 3 6 0 1.341294 0.202617 2.054939 4 8 0 2.143940 0.897797 2.598087 5 1 0 -0.990913 0.181759 -0.171330 6 1 0 0.714673 0.173443 -0.692648 7 1 0 0.077814 -1.156285 0.317514 8 1 0 1.345734 -0.901550 2.112577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433581 0.000000 3 C 2.363740 1.351429 0.000000 4 O 3.410263 2.240587 1.192697 0.000000 5 H 1.087123 2.035614 3.224267 4.243782 0.000000 6 H 1.091055 2.071876 2.818287 3.660114 1.783498 7 H 1.094314 2.094827 2.541976 3.699884 1.780872 8 H 2.532878 2.052295 1.105679 2.027437 3.442341 6 7 8 6 H 0.000000 7 H 1.787230 0.000000 8 H 3.069713 2.212411 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.5617438 4.7668349 4.5639377 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6992409086 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001893 0.000553 -0.000791 Rot= 1.000000 0.000423 0.000399 0.000741 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132140198 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003495746 -0.002780529 0.002784447 2 8 0.003177409 0.004278088 -0.001432350 3 6 0.004341751 -0.001899381 -0.006818490 4 8 -0.004034686 0.000398711 0.005456426 5 1 0.000001671 0.000003092 0.000003761 6 1 -0.000001928 0.000001008 -0.000003113 7 1 -0.000000569 -0.000000437 -0.000001912 8 1 0.000012098 -0.000000553 0.000011230 ------------------------------------------------------------------- Cartesian Forces: Max 0.006818490 RMS 0.002687278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008252804 RMS 0.002143125 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 143 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-06 DEPred=-2.47D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8613D-02 Trust test= 1.00D+00 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.03751 0.09876 0.10287 0.15347 Eigenvalues --- 0.16023 0.16655 0.19252 0.23047 0.27519 Eigenvalues --- 0.33556 0.34765 0.34774 0.34866 0.35953 Eigenvalues --- 0.40330 0.923421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04266093D-08 EMin= 1.99648410D-03 Quartic linear search produced a step of 0.00196. Iteration 1 RMS(Cart)= 0.00046451 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70907 -0.00000 -0.00000 -0.00000 -0.00000 2.70907 R2 2.05436 -0.00000 0.00000 -0.00001 -0.00001 2.05436 R3 2.06180 0.00000 -0.00000 0.00001 0.00001 2.06180 R4 2.06795 0.00000 -0.00000 -0.00001 -0.00001 2.06795 R5 2.55383 -0.00000 -0.00000 -0.00001 -0.00001 2.55382 R6 2.25387 0.00000 0.00000 0.00001 0.00001 2.25388 R7 2.08943 0.00000 -0.00000 -0.00000 -0.00000 2.08943 A1 1.86597 -0.00001 0.00000 -0.00006 -0.00006 1.86591 A2 1.91212 0.00000 -0.00000 0.00000 0.00000 1.91212 A3 1.94115 0.00000 0.00000 0.00006 0.00006 1.94121 A4 1.91864 -0.00000 -0.00000 -0.00003 -0.00003 1.91861 A5 1.91021 0.00000 0.00000 0.00003 0.00003 1.91023 A6 1.91521 -0.00000 0.00000 0.00001 0.00001 1.91522 A7 2.02664 -0.00001 0.00000 -0.00003 -0.00003 2.02661 A8 2.15254 0.00001 -0.00000 -0.00001 -0.00001 2.15253 A9 1.97053 -0.00001 0.00000 0.00011 0.00011 1.97064 A10 2.15991 0.00007 0.00000 -0.00010 -0.00010 2.15981 D1 2.76120 -0.00000 -0.00001 -0.00089 -0.00090 2.76030 D2 -1.44357 -0.00000 -0.00001 -0.00096 -0.00098 -1.44455 D3 0.67677 0.00000 -0.00001 -0.00092 -0.00093 0.67584 D4 2.47837 0.00825 0.00000 0.00000 0.00000 2.47837 D5 -0.64171 0.00455 0.00001 -0.00007 -0.00005 -0.64176 D6 -3.11775 -0.00411 0.00002 -0.00008 -0.00006 -3.11781 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000981 0.001800 YES RMS Displacement 0.000465 0.001200 YES Predicted change in Energy=-5.392209D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0911 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3514 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9121 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5562 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2196 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9301 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4468 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7335 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.118 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3312 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9028 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7537 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 158.2051 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -82.7104 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 38.7761 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 142.0 -DE/DX = 0.0083 ! ! D5 D(1,2,3,8) -36.7672 -DE/DX = 0.0045 ! ! D6 D(2,3,4,8) -178.6341 -DE/DX = -0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412134 RMS(Int)= 0.00216917 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00216912 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216912 Iteration 1 RMS(Cart)= 0.00146376 RMS(Int)= 0.00077060 Iteration 2 RMS(Cart)= 0.00051998 RMS(Int)= 0.00085431 Iteration 3 RMS(Cart)= 0.00018473 RMS(Int)= 0.00091851 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094464 Iteration 5 RMS(Cart)= 0.00002332 RMS(Int)= 0.00095430 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095778 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095902 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095946 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024049 -0.083051 0.112790 2 8 0 0.347469 0.686746 1.278108 3 6 0 1.343639 0.203260 2.052850 4 8 0 2.138943 0.898129 2.607099 5 1 0 -0.991123 0.183439 -0.170475 6 1 0 0.713629 0.168894 -0.694314 7 1 0 0.074560 -1.156297 0.320416 8 1 0 1.350130 -0.901121 2.106027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433580 0.000000 3 C 2.363710 1.351421 0.000000 4 O 3.414245 2.240598 1.192704 0.000000 5 H 1.087120 2.035568 3.224078 4.245352 0.000000 6 H 1.091061 2.071881 2.818689 3.669146 1.783479 7 H 1.094311 2.094865 2.541708 3.702872 1.780884 8 H 2.529965 2.052340 1.105679 2.027461 3.440958 6 7 8 6 H 0.000000 7 H 1.787237 0.000000 8 H 3.064633 2.209207 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.8465415 4.7626702 4.5551132 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6885174454 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005179 0.001654 -0.001509 Rot= 0.999999 -0.000097 0.001002 0.000042 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132359220 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003452420 -0.002710344 0.002693364 2 8 0.003452220 0.004056545 -0.001529462 3 6 0.003703565 -0.001720647 -0.005930777 4 8 -0.003853826 0.000353271 0.005038914 5 1 0.000002663 0.000001925 0.000003882 6 1 -0.000032338 -0.000005241 -0.000020616 7 1 -0.000001876 0.000029123 -0.000000222 8 1 0.000182013 -0.000004632 -0.000255084 ------------------------------------------------------------------- Cartesian Forces: Max 0.005930777 RMS 0.002496257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007927848 RMS 0.002061298 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 144 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.03751 0.09875 0.10287 0.15348 Eigenvalues --- 0.16023 0.16655 0.19252 0.23046 0.27519 Eigenvalues --- 0.33556 0.34765 0.34774 0.34866 0.35953 Eigenvalues --- 0.40330 0.923421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.90423581D-06 EMin= 1.99649897D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00210904 RMS(Int)= 0.00000580 Iteration 2 RMS(Cart)= 0.00000696 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70907 0.00005 0.00000 -0.00002 -0.00002 2.70905 R2 2.05436 -0.00000 0.00000 0.00003 0.00003 2.05439 R3 2.06181 -0.00001 0.00000 -0.00004 -0.00004 2.06176 R4 2.06795 -0.00003 0.00000 -0.00011 -0.00011 2.06784 R5 2.55382 -0.00014 0.00000 -0.00053 -0.00053 2.55329 R6 2.25388 -0.00002 0.00000 0.00006 0.00006 2.25395 R7 2.08943 -0.00001 0.00000 -0.00002 -0.00002 2.08941 A1 1.86591 -0.00002 0.00000 0.00023 0.00023 1.86613 A2 1.91212 0.00005 0.00000 -0.00012 -0.00012 1.91200 A3 1.94121 -0.00001 0.00000 -0.00006 -0.00006 1.94115 A4 1.91861 -0.00002 0.00000 -0.00006 -0.00006 1.91855 A5 1.91023 -0.00000 0.00000 0.00001 0.00001 1.91024 A6 1.91522 -0.00000 0.00000 0.00001 0.00001 1.91523 A7 2.02661 0.00017 0.00000 0.00116 0.00116 2.02777 A8 2.15255 -0.00010 0.00000 -0.00035 -0.00036 2.15219 A9 1.97060 0.00003 0.00000 0.00010 0.00009 1.97069 A10 2.15994 0.00011 0.00000 0.00017 0.00016 2.16010 D1 2.76030 -0.00002 0.00000 -0.00625 -0.00625 2.75405 D2 -1.44455 -0.00003 0.00000 -0.00626 -0.00626 -1.45080 D3 0.67584 0.00000 0.00000 -0.00636 -0.00636 0.66948 D4 2.49582 0.00793 0.00000 0.00000 0.00000 2.49582 D5 -0.63214 0.00464 0.00000 0.00717 0.00717 -0.62498 D6 -3.12649 -0.00364 0.00000 0.00794 0.00794 -3.11855 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004099 0.001800 NO RMS Displacement 0.002107 0.001200 NO Predicted change in Energy=-2.454757D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024390 -0.082955 0.112528 2 8 0 0.349638 0.688069 1.276509 3 6 0 1.342327 0.203346 2.054453 4 8 0 2.138993 0.897309 2.607952 5 1 0 -0.991565 0.182388 -0.169061 6 1 0 0.712158 0.168896 -0.696119 7 1 0 0.076252 -1.155918 0.320984 8 1 0 1.349105 -0.901135 2.105253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433568 0.000000 3 C 2.364317 1.351141 0.000000 4 O 3.414616 2.240159 1.192738 0.000000 5 H 1.087136 2.035734 3.223585 4.245386 0.000000 6 H 1.091038 2.071768 2.822046 3.671966 1.783436 7 H 1.094254 2.094769 2.540760 3.701468 1.780854 8 H 2.528881 2.052150 1.105670 2.027568 3.438788 6 7 8 6 H 0.000000 7 H 1.787179 0.000000 8 H 3.065673 2.206510 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.8849439 4.7621703 4.5544581 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6920813586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001757 0.000477 -0.000689 Rot= 1.000000 0.000387 0.000380 0.000667 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132361677 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003457105 -0.002693328 0.002751249 2 8 0.003142878 0.004126380 -0.001445311 3 6 0.004305778 -0.001781221 -0.006649165 4 8 -0.004002506 0.000344970 0.005333598 5 1 0.000002212 0.000003702 0.000004645 6 1 -0.000002250 0.000000982 -0.000003849 7 1 -0.000000703 -0.000000630 -0.000002306 8 1 0.000011696 -0.000000855 0.000011142 ------------------------------------------------------------------- Cartesian Forces: Max 0.006649165 RMS 0.002632166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008108414 RMS 0.002105651 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 144 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.45D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-02 DXNew= 8.4853D-01 4.5989D-02 Trust test= 1.00D+00 RLast= 1.53D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03816 0.09866 0.10283 0.15343 Eigenvalues --- 0.16011 0.16637 0.19249 0.23083 0.27501 Eigenvalues --- 0.33562 0.34760 0.34774 0.34865 0.35941 Eigenvalues --- 0.40327 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23143112D-08 EMin= 1.96782323D-03 Quartic linear search produced a step of 0.00131. Iteration 1 RMS(Cart)= 0.00052281 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70905 -0.00000 -0.00000 -0.00000 -0.00000 2.70905 R2 2.05439 -0.00000 0.00000 -0.00001 -0.00001 2.05438 R3 2.06176 0.00000 -0.00000 0.00001 0.00001 2.06177 R4 2.06784 0.00000 -0.00000 -0.00001 -0.00001 2.06783 R5 2.55329 -0.00000 -0.00000 -0.00002 -0.00002 2.55327 R6 2.25395 0.00000 0.00000 0.00001 0.00001 2.25395 R7 2.08941 0.00000 -0.00000 -0.00000 -0.00000 2.08941 A1 1.86613 -0.00001 0.00000 -0.00007 -0.00007 1.86606 A2 1.91200 0.00000 -0.00000 0.00001 0.00001 1.91200 A3 1.94115 0.00001 -0.00000 0.00007 0.00007 1.94121 A4 1.91855 -0.00000 -0.00000 -0.00004 -0.00004 1.91851 A5 1.91024 0.00000 0.00000 0.00003 0.00003 1.91027 A6 1.91523 -0.00000 0.00000 0.00001 0.00001 1.91524 A7 2.02777 -0.00001 0.00000 -0.00004 -0.00004 2.02773 A8 2.15219 0.00001 -0.00000 -0.00002 -0.00002 2.15218 A9 1.97069 -0.00001 0.00000 0.00011 0.00011 1.97081 A10 2.16010 0.00006 0.00000 -0.00010 -0.00010 2.16000 D1 2.75405 -0.00000 -0.00001 -0.00101 -0.00102 2.75302 D2 -1.45080 -0.00001 -0.00001 -0.00110 -0.00111 -1.45191 D3 0.66948 0.00000 -0.00001 -0.00104 -0.00105 0.66843 D4 2.49582 0.00811 0.00000 0.00000 0.00000 2.49582 D5 -0.62498 0.00447 0.00001 -0.00006 -0.00005 -0.62502 D6 -3.11855 -0.00403 0.00001 -0.00006 -0.00005 -3.11861 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001105 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-6.367050D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3511 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9216 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5494 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2195 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9247 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4486 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7345 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1827 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3116 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9124 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7646 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 157.7953 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -83.1248 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 38.3583 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 143.0 -DE/DX = 0.0081 ! ! D5 D(1,2,3,8) -35.8085 -DE/DX = 0.0045 ! ! D6 D(2,3,4,8) -178.6798 -DE/DX = -0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412048 RMS(Int)= 0.00216921 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00216916 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216916 Iteration 1 RMS(Cart)= 0.00146351 RMS(Int)= 0.00077064 Iteration 2 RMS(Cart)= 0.00051991 RMS(Int)= 0.00085435 Iteration 3 RMS(Cart)= 0.00018471 RMS(Int)= 0.00091856 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094470 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095436 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095784 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095908 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095952 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095968 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023864 -0.083374 0.112595 2 8 0 0.352997 0.689977 1.273937 3 6 0 1.344671 0.203989 2.052368 4 8 0 2.133925 0.897551 2.616898 5 1 0 -0.991774 0.184056 -0.168151 6 1 0 0.711059 0.164377 -0.697812 7 1 0 0.073070 -1.155905 0.323883 8 1 0 1.353484 -0.900671 2.098782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433567 0.000000 3 C 2.364281 1.351131 0.000000 4 O 3.418494 2.240164 1.192746 0.000000 5 H 1.087133 2.035677 3.223364 4.246830 0.000000 6 H 1.091044 2.071776 2.822503 3.680950 1.783415 7 H 1.094251 2.094813 2.540461 3.704285 1.780866 8 H 2.526025 2.052195 1.105670 2.027593 3.437419 6 7 8 6 H 0.000000 7 H 1.787187 0.000000 8 H 3.060715 2.203377 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.1676745 4.7581360 4.5458806 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6817669298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005188 0.001645 -0.001565 Rot= 0.999999 -0.000089 0.001009 0.000061 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132576719 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003411017 -0.002620033 0.002655542 2 8 0.003411173 0.003903793 -0.001539017 3 6 0.003663261 -0.001609656 -0.005762041 4 8 -0.003814951 0.000302225 0.004914674 5 1 0.000002325 0.000001809 0.000003941 6 1 -0.000032128 -0.000005671 -0.000020749 7 1 -0.000002156 0.000029482 -0.000000079 8 1 0.000183492 -0.000001948 -0.000252271 ------------------------------------------------------------------- Cartesian Forces: Max 0.005762041 RMS 0.002440170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007777428 RMS 0.002022268 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 145 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03816 0.09865 0.10283 0.15345 Eigenvalues --- 0.16011 0.16636 0.19248 0.23082 0.27501 Eigenvalues --- 0.33562 0.34760 0.34774 0.34865 0.35941 Eigenvalues --- 0.40328 0.923431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.85298640D-06 EMin= 1.96784574D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00238655 RMS(Int)= 0.00000650 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70905 0.00005 0.00000 -0.00002 -0.00002 2.70902 R2 2.05438 -0.00000 0.00000 0.00002 0.00002 2.05441 R3 2.06178 -0.00001 0.00000 -0.00003 -0.00003 2.06174 R4 2.06784 -0.00003 0.00000 -0.00011 -0.00011 2.06772 R5 2.55327 -0.00014 0.00000 -0.00053 -0.00053 2.55274 R6 2.25396 -0.00002 0.00000 0.00007 0.00007 2.25403 R7 2.08941 -0.00001 0.00000 -0.00001 -0.00001 2.08940 A1 1.86606 -0.00002 0.00000 0.00015 0.00015 1.86621 A2 1.91200 0.00005 0.00000 -0.00010 -0.00010 1.91190 A3 1.94121 -0.00001 0.00000 -0.00000 -0.00000 1.94121 A4 1.91851 -0.00002 0.00000 -0.00009 -0.00009 1.91842 A5 1.91027 -0.00000 0.00000 0.00003 0.00003 1.91029 A6 1.91524 -0.00000 0.00000 0.00002 0.00002 1.91525 A7 2.02773 0.00017 0.00000 0.00112 0.00112 2.02886 A8 2.15220 -0.00010 0.00000 -0.00038 -0.00038 2.15182 A9 1.97077 0.00004 0.00000 0.00011 0.00010 1.97087 A10 2.16013 0.00011 0.00000 0.00018 0.00018 2.16031 D1 2.75302 -0.00002 0.00000 -0.00700 -0.00700 2.74602 D2 -1.45191 -0.00002 0.00000 -0.00708 -0.00708 -1.45899 D3 0.66843 0.00000 0.00000 -0.00712 -0.00712 0.66131 D4 2.51327 0.00778 0.00000 0.00000 0.00000 2.51327 D5 -0.61541 0.00456 0.00000 0.00708 0.00708 -0.60833 D6 -3.12729 -0.00357 0.00000 0.00784 0.00784 -3.11944 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004505 0.001800 NO RMS Displacement 0.002385 0.001200 NO Predicted change in Energy=-2.428946D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024294 -0.083266 0.112281 2 8 0 0.355381 0.691425 1.272156 3 6 0 1.343302 0.204041 2.053990 4 8 0 2.134068 0.896611 2.617699 5 1 0 -0.992272 0.182805 -0.166439 6 1 0 0.709326 0.164582 -0.699904 7 1 0 0.075184 -1.155503 0.324348 8 1 0 1.352015 -0.900696 2.098368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433554 0.000000 3 C 2.364860 1.350850 0.000000 4 O 3.418834 2.239712 1.192783 0.000000 5 H 1.087145 2.035784 3.222679 4.246756 0.000000 6 H 1.091028 2.071681 2.826201 3.684053 1.783354 7 H 1.094192 2.094754 2.539320 3.702652 1.780844 8 H 2.524991 2.052012 1.105662 2.027714 3.434968 6 7 8 6 H 0.000000 7 H 1.787136 0.000000 8 H 3.062383 2.200539 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.2049219 4.7577038 4.5452967 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6855409672 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001913 0.000524 -0.000821 Rot= 1.000000 0.000424 0.000402 0.000739 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132579151 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003432516 -0.002586136 0.002704951 2 8 0.003112918 0.003954603 -0.001462745 3 6 0.004273562 -0.001652844 -0.006457116 4 8 -0.003965870 0.000285691 0.005203644 5 1 -0.000003174 -0.000003375 -0.000004432 6 1 0.000000967 -0.000000281 0.000004067 7 1 0.000000023 0.000000742 0.000002343 8 1 0.000014089 0.000001600 0.000009288 ------------------------------------------------------------------- Cartesian Forces: Max 0.006457116 RMS 0.002572559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007956565 RMS 0.002066243 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 145 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-06 DEPred=-2.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8673D-02 Trust test= 1.00D+00 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03769 0.09876 0.10287 0.15346 Eigenvalues --- 0.16027 0.16660 0.19253 0.23052 0.27508 Eigenvalues --- 0.33555 0.34766 0.34775 0.34867 0.35948 Eigenvalues --- 0.40333 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98291810D-03 Quartic linear search produced a step of 0.00188. Iteration 1 RMS(Cart)= 0.00018768 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70902 0.00000 -0.00000 0.00001 0.00001 2.70903 R2 2.05441 0.00000 0.00000 0.00001 0.00001 2.05442 R3 2.06174 -0.00000 -0.00000 -0.00001 -0.00001 2.06173 R4 2.06772 -0.00000 -0.00000 0.00000 0.00000 2.06772 R5 2.55274 0.00001 -0.00000 0.00002 0.00002 2.55275 R6 2.25403 -0.00000 0.00000 -0.00001 -0.00001 2.25402 R7 2.08940 -0.00000 -0.00000 -0.00001 -0.00001 2.08939 A1 1.86621 0.00001 0.00000 0.00008 0.00008 1.86629 A2 1.91190 -0.00001 -0.00000 -0.00003 -0.00003 1.91187 A3 1.94121 -0.00001 -0.00000 -0.00005 -0.00005 1.94116 A4 1.91842 0.00000 -0.00000 0.00002 0.00002 1.91844 A5 1.91029 -0.00000 0.00000 -0.00002 -0.00002 1.91028 A6 1.91525 0.00000 0.00000 -0.00001 -0.00001 1.91525 A7 2.02886 0.00001 0.00000 0.00002 0.00002 2.02888 A8 2.15182 0.00002 -0.00000 0.00004 0.00004 2.15186 A9 1.97087 -0.00001 0.00000 0.00010 0.00010 1.97097 A10 2.16031 0.00005 0.00000 -0.00013 -0.00013 2.16017 D1 2.74602 -0.00000 -0.00001 0.00032 0.00031 2.74633 D2 -1.45899 0.00000 -0.00001 0.00038 0.00036 -1.45862 D3 0.66131 -0.00000 -0.00001 0.00032 0.00031 0.66161 D4 2.51327 0.00796 0.00000 0.00000 0.00000 2.51327 D5 -0.60833 0.00439 0.00001 0.00005 0.00006 -0.60827 D6 -3.11944 -0.00396 0.00001 0.00005 0.00006 -3.11938 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000527 0.001800 YES RMS Displacement 0.000188 0.001200 YES Predicted change in Energy=-4.651371D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0871 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3508 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9259 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5441 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2233 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9173 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4516 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.736 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.245 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2902 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9227 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7765 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 157.3356 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -83.5938 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 37.8901 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 144.0 -DE/DX = 0.008 ! ! D5 D(1,2,3,8) -34.8547 -DE/DX = 0.0044 ! ! D6 D(2,3,4,8) -178.7309 -DE/DX = -0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411957 RMS(Int)= 0.00216924 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00216919 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216919 Iteration 1 RMS(Cart)= 0.00146323 RMS(Int)= 0.00077067 Iteration 2 RMS(Cart)= 0.00051982 RMS(Int)= 0.00085439 Iteration 3 RMS(Cart)= 0.00018468 RMS(Int)= 0.00091860 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094475 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095441 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095789 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095913 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095957 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023605 -0.083698 0.112428 2 8 0 0.358396 0.693021 1.269886 3 6 0 1.345761 0.204720 2.051865 4 8 0 2.128721 0.897044 2.626660 5 1 0 -0.992366 0.184899 -0.166055 6 1 0 0.708673 0.159700 -0.701065 7 1 0 0.071215 -1.155514 0.327378 8 1 0 1.357291 -0.900171 2.091404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433557 0.000000 3 C 2.364888 1.350858 0.000000 4 O 3.422679 2.239757 1.192782 0.000000 5 H 1.087150 2.035848 3.222794 4.248246 0.000000 6 H 1.091023 2.071659 2.826045 3.692420 1.783369 7 H 1.094193 2.094726 2.539401 3.705809 1.780839 8 H 2.522239 2.052058 1.105658 2.027704 3.434296 6 7 8 6 H 0.000000 7 H 1.787129 0.000000 8 H 3.056454 2.197949 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.4879146 4.7536059 4.5368016 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6746951909 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004897 0.001516 -0.001386 Rot= 1.000000 -0.000153 0.000972 -0.000065 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132789989 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003348733 -0.002544800 0.002623151 2 8 0.003359063 0.003766200 -0.001539417 3 6 0.003607503 -0.001512097 -0.005602701 4 8 -0.003769590 0.000260398 0.004787524 5 1 0.000007422 0.000008691 0.000013063 6 1 -0.000035092 -0.000005012 -0.000028770 7 1 -0.000003223 0.000028434 -0.000004467 8 1 0.000182650 -0.000001815 -0.000248383 ------------------------------------------------------------------- Cartesian Forces: Max 0.005602701 RMS 0.002383934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007618830 RMS 0.001981127 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 146 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03769 0.09877 0.10287 0.15348 Eigenvalues --- 0.16027 0.16660 0.19253 0.23051 0.27508 Eigenvalues --- 0.33555 0.34766 0.34775 0.34867 0.35948 Eigenvalues --- 0.40333 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.82918012D-06 EMin= 1.98294461D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00267021 RMS(Int)= 0.00000733 Iteration 2 RMS(Cart)= 0.00000890 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70903 0.00005 0.00000 -0.00003 -0.00003 2.70901 R2 2.05442 -0.00001 0.00000 0.00002 0.00002 2.05443 R3 2.06173 -0.00000 0.00000 -0.00002 -0.00002 2.06171 R4 2.06773 -0.00003 0.00000 -0.00012 -0.00012 2.06761 R5 2.55275 -0.00015 0.00000 -0.00054 -0.00054 2.55222 R6 2.25403 -0.00002 0.00000 0.00008 0.00008 2.25411 R7 2.08939 -0.00001 0.00000 -0.00001 -0.00001 2.08938 A1 1.86629 -0.00004 0.00000 0.00008 0.00008 1.86636 A2 1.91187 0.00006 0.00000 -0.00008 -0.00008 1.91180 A3 1.94117 -0.00000 0.00000 0.00005 0.00005 1.94122 A4 1.91844 -0.00002 0.00000 -0.00012 -0.00012 1.91832 A5 1.91028 0.00000 0.00000 0.00004 0.00004 1.91032 A6 1.91525 -0.00000 0.00000 0.00003 0.00003 1.91527 A7 2.02888 0.00015 0.00000 0.00109 0.00109 2.02997 A8 2.15188 -0.00011 0.00000 -0.00040 -0.00041 2.15147 A9 1.97094 0.00004 0.00000 0.00012 0.00011 1.97105 A10 2.16030 0.00011 0.00000 0.00020 0.00019 2.16049 D1 2.74633 -0.00002 0.00000 -0.00771 -0.00771 2.73863 D2 -1.45862 -0.00003 0.00000 -0.00785 -0.00785 -1.46647 D3 0.66161 0.00001 0.00000 -0.00783 -0.00783 0.65378 D4 2.53073 0.00762 0.00000 0.00000 0.00000 2.53073 D5 -0.59865 0.00447 0.00000 0.00700 0.00700 -0.59165 D6 -3.12806 -0.00349 0.00000 0.00776 0.00776 -3.12030 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004890 0.001800 NO RMS Displacement 0.002669 0.001200 NO Predicted change in Energy=-2.416937D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024120 -0.083578 0.112064 2 8 0 0.360984 0.694583 1.267934 3 6 0 1.344336 0.204738 2.053505 4 8 0 2.128945 0.896003 2.627410 5 1 0 -0.992913 0.183469 -0.164060 6 1 0 0.706696 0.160089 -0.703425 7 1 0 0.073721 -1.155093 0.327745 8 1 0 1.355407 -0.900210 2.091329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433544 0.000000 3 C 2.365436 1.350574 0.000000 4 O 3.422986 2.239293 1.192822 0.000000 5 H 1.087159 2.035898 3.221922 4.248059 0.000000 6 H 1.091012 2.071583 2.830060 3.695785 1.783292 7 H 1.094131 2.094703 2.538081 3.703971 1.780822 8 H 2.521250 2.051883 1.105651 2.027837 3.431581 6 7 8 6 H 0.000000 7 H 1.787086 0.000000 8 H 3.058711 2.194975 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.5239613 4.7532432 4.5362887 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6786859293 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002062 0.000566 -0.000947 Rot= 0.999999 0.000458 0.000423 0.000805 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132792410 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003386618 -0.002494948 0.002664446 2 8 0.003071461 0.003798311 -0.001470762 3 6 0.004226432 -0.001537784 -0.006275491 4 8 -0.003922886 0.000235559 0.005071065 5 1 -0.000003038 -0.000003174 -0.000004183 6 1 0.000000858 -0.000000209 0.000003826 7 1 0.000000078 0.000000731 0.000002207 8 1 0.000013712 0.000001515 0.000008892 ------------------------------------------------------------------- Cartesian Forces: Max 0.006275491 RMS 0.002513192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007796744 RMS 0.002024756 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 146 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.42D-06 DEPred=-2.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.71D-02 DXNew= 8.4853D-01 5.1375D-02 Trust test= 1.00D+00 RLast= 1.71D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.03718 0.09889 0.10293 0.15349 Eigenvalues --- 0.16047 0.16690 0.19258 0.23027 0.27515 Eigenvalues --- 0.33549 0.34767 0.34780 0.34869 0.35955 Eigenvalues --- 0.40345 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.99697385D-03 Quartic linear search produced a step of 0.00247. Iteration 1 RMS(Cart)= 0.00015197 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70901 0.00000 -0.00000 0.00001 0.00001 2.70901 R2 2.05443 0.00000 0.00000 0.00001 0.00001 2.05444 R3 2.06171 -0.00000 -0.00000 -0.00001 -0.00001 2.06170 R4 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R5 2.55222 0.00001 -0.00000 0.00002 0.00001 2.55223 R6 2.25411 -0.00000 0.00000 -0.00001 -0.00001 2.25410 R7 2.08938 -0.00000 -0.00000 -0.00001 -0.00001 2.08937 A1 1.86636 0.00001 0.00000 0.00007 0.00007 1.86644 A2 1.91180 -0.00000 -0.00000 -0.00003 -0.00003 1.91177 A3 1.94122 -0.00001 0.00000 -0.00004 -0.00004 1.94117 A4 1.91832 0.00000 -0.00000 0.00002 0.00002 1.91834 A5 1.91032 -0.00000 0.00000 -0.00001 -0.00001 1.91031 A6 1.91527 0.00000 0.00000 -0.00001 -0.00001 1.91527 A7 2.02997 0.00001 0.00000 0.00002 0.00003 2.02999 A8 2.15147 0.00002 -0.00000 0.00004 0.00003 2.15151 A9 1.97105 -0.00001 0.00000 0.00009 0.00009 1.97114 A10 2.16049 0.00005 0.00000 -0.00013 -0.00013 2.16036 D1 2.73863 -0.00000 -0.00002 0.00025 0.00023 2.73886 D2 -1.46647 0.00000 -0.00002 0.00030 0.00028 -1.46619 D3 0.65378 -0.00000 -0.00002 0.00025 0.00023 0.65401 D4 2.53073 0.00780 0.00000 0.00000 0.00000 2.53073 D5 -0.59165 0.00430 0.00002 0.00005 0.00007 -0.59159 D6 -3.12030 -0.00388 0.00002 0.00005 0.00007 -3.12023 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000152 0.001200 YES Predicted change in Energy=-4.219006D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3506 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9347 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5378 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2236 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9118 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4532 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7372 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3086 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2704 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9329 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7869 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 156.9118 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -84.0226 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 37.4588 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 145.0 -DE/DX = 0.0078 ! ! D5 D(1,2,3,8) -33.8992 -DE/DX = 0.0043 ! ! D6 D(2,3,4,8) -178.7802 -DE/DX = -0.0039 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411873 RMS(Int)= 0.00216927 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00216922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216922 Iteration 1 RMS(Cart)= 0.00146298 RMS(Int)= 0.00077071 Iteration 2 RMS(Cart)= 0.00051975 RMS(Int)= 0.00085443 Iteration 3 RMS(Cart)= 0.00018466 RMS(Int)= 0.00091865 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094480 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095446 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095794 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095918 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095962 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023442 -0.084001 0.112213 2 8 0 0.364035 0.696175 1.265634 3 6 0 1.346800 0.205417 2.051383 4 8 0 2.123526 0.896348 2.636306 5 1 0 -0.993005 0.185558 -0.163645 6 1 0 0.706003 0.155230 -0.704595 7 1 0 0.069801 -1.155078 0.330776 8 1 0 1.360695 -0.899648 2.084428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433547 0.000000 3 C 2.365464 1.350582 0.000000 4 O 3.426730 2.239334 1.192821 0.000000 5 H 1.087164 2.035959 3.222023 4.249437 0.000000 6 H 1.091007 2.071561 2.829939 3.704085 1.783305 7 H 1.094132 2.094677 2.538141 3.706966 1.780818 8 H 2.518563 2.051927 1.105647 2.027827 3.430949 6 7 8 6 H 0.000000 7 H 1.787080 0.000000 8 H 3.052874 2.192475 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.8044901 4.7492607 4.5280321 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6681840194 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004894 0.001504 -0.001433 Rot= 1.000000 -0.000148 0.000977 -0.000049 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132998849 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003298041 -0.002452142 0.002579013 2 8 0.003310154 0.003611674 -0.001543353 3 6 0.003554759 -0.001406049 -0.005423738 4 8 -0.003719837 0.000213956 0.004654069 5 1 0.000007348 0.000008850 0.000013532 6 1 -0.000035022 -0.000005476 -0.000029191 7 1 -0.000003564 0.000028639 -0.000004468 8 1 0.000184203 0.000000548 -0.000245865 ------------------------------------------------------------------- Cartesian Forces: Max 0.005423738 RMS 0.002323753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007453211 RMS 0.001938155 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 147 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00200 0.03718 0.09889 0.10293 0.15350 Eigenvalues --- 0.16047 0.16690 0.19258 0.23026 0.27515 Eigenvalues --- 0.33549 0.34767 0.34780 0.34869 0.35955 Eigenvalues --- 0.40345 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.78956193D-06 EMin= 1.99699662D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245608 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000820 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70901 0.00005 0.00000 -0.00002 -0.00002 2.70899 R2 2.05444 -0.00001 0.00000 0.00003 0.00003 2.05447 R3 2.06170 -0.00000 0.00000 -0.00003 -0.00003 2.06167 R4 2.06761 -0.00003 0.00000 -0.00011 -0.00011 2.06750 R5 2.55223 -0.00014 0.00000 -0.00051 -0.00051 2.55172 R6 2.25411 -0.00002 0.00000 0.00007 0.00007 2.25417 R7 2.08937 -0.00001 0.00000 -0.00002 -0.00002 2.08935 A1 1.86644 -0.00004 0.00000 0.00014 0.00014 1.86658 A2 1.91177 0.00007 0.00000 -0.00009 -0.00009 1.91167 A3 1.94117 -0.00000 0.00000 0.00000 0.00000 1.94118 A4 1.91834 -0.00002 0.00000 -0.00009 -0.00009 1.91825 A5 1.91030 0.00000 0.00000 0.00002 0.00002 1.91033 A6 1.91527 -0.00000 0.00000 0.00002 0.00002 1.91529 A7 2.02999 0.00015 0.00000 0.00111 0.00111 2.03110 A8 2.15153 -0.00011 0.00000 -0.00037 -0.00038 2.15115 A9 1.97111 0.00004 0.00000 0.00012 0.00011 1.97122 A10 2.16048 0.00010 0.00000 0.00018 0.00017 2.16065 D1 2.73886 -0.00002 0.00000 -0.00725 -0.00725 2.73161 D2 -1.46619 -0.00003 0.00000 -0.00733 -0.00733 -1.47352 D3 0.65401 0.00001 0.00000 -0.00737 -0.00737 0.64664 D4 2.54818 0.00745 0.00000 0.00000 0.00000 2.54818 D5 -0.58197 0.00437 0.00000 0.00703 0.00703 -0.57494 D6 -3.12891 -0.00341 0.00000 0.00779 0.00779 -3.12112 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004681 0.001800 NO RMS Displacement 0.002455 0.001200 NO Predicted change in Energy=-2.397348D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023893 -0.083887 0.111864 2 8 0 0.366513 0.697599 1.263785 3 6 0 1.345410 0.205432 2.053010 4 8 0 2.123665 0.895426 2.637075 5 1 0 -0.993514 0.184298 -0.161839 6 1 0 0.704184 0.155486 -0.706773 7 1 0 0.072004 -1.154675 0.331158 8 1 0 1.359141 -0.899679 2.084219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433537 0.000000 3 C 2.366042 1.350313 0.000000 4 O 3.427067 2.238894 1.192857 0.000000 5 H 1.087177 2.036063 3.221268 4.249286 0.000000 6 H 1.090991 2.071475 2.833737 3.707257 1.783245 7 H 1.094072 2.094624 2.536972 3.705332 1.780793 8 H 2.517655 2.051760 1.105637 2.027942 3.428523 6 7 8 6 H 0.000000 7 H 1.787030 0.000000 8 H 3.054828 2.189741 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.8416549 4.7488038 4.5274493 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6716148338 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001970 0.000513 -0.000882 Rot= 1.000000 0.000434 0.000410 0.000756 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133001251 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003323237 -0.002415276 0.002627722 2 8 0.003019362 0.003654336 -0.001470190 3 6 0.004168259 -0.001434512 -0.006103690 4 8 -0.003874345 0.000193537 0.004936670 5 1 0.000001459 0.000002543 0.000003244 6 1 -0.000001678 0.000000601 -0.000002586 7 1 -0.000000605 -0.000000541 -0.000001481 8 1 0.000010785 -0.000000688 0.000010311 ------------------------------------------------------------------- Cartesian Forces: Max 0.006103690 RMS 0.002453915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007629882 RMS 0.001981433 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 147 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-06 DEPred=-2.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9513D-02 Trust test= 1.00D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03771 0.09881 0.10289 0.15347 Eigenvalues --- 0.16035 0.16671 0.19255 0.23051 0.27502 Eigenvalues --- 0.33553 0.34767 0.34777 0.34868 0.35946 Eigenvalues --- 0.40341 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97128473D-03 Quartic linear search produced a step of 0.00272. Iteration 1 RMS(Cart)= 0.00040360 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70899 -0.00000 -0.00000 -0.00000 -0.00000 2.70899 R2 2.05447 -0.00000 0.00000 -0.00000 -0.00000 2.05446 R3 2.06167 0.00000 -0.00000 0.00001 0.00001 2.06168 R4 2.06750 0.00000 -0.00000 -0.00000 -0.00000 2.06749 R5 2.55172 -0.00000 -0.00000 -0.00001 -0.00001 2.55171 R6 2.25417 0.00000 0.00000 0.00000 0.00000 2.25418 R7 2.08935 0.00000 -0.00000 -0.00000 -0.00000 2.08935 A1 1.86658 -0.00001 0.00000 -0.00005 -0.00005 1.86653 A2 1.91167 0.00000 -0.00000 0.00000 0.00000 1.91167 A3 1.94118 0.00000 0.00000 0.00005 0.00005 1.94123 A4 1.91825 -0.00000 -0.00000 -0.00003 -0.00003 1.91822 A5 1.91033 0.00000 0.00000 0.00002 0.00002 1.91035 A6 1.91529 -0.00000 0.00000 0.00001 0.00001 1.91530 A7 2.03110 -0.00001 0.00000 -0.00003 -0.00003 2.03107 A8 2.15115 0.00001 -0.00000 -0.00001 -0.00001 2.15114 A9 1.97122 -0.00000 0.00000 0.00010 0.00010 1.97133 A10 2.16065 0.00005 0.00000 -0.00009 -0.00009 2.16056 D1 2.73161 -0.00000 -0.00002 -0.00078 -0.00080 2.73082 D2 -1.47352 -0.00000 -0.00002 -0.00084 -0.00086 -1.47437 D3 0.64664 0.00000 -0.00002 -0.00080 -0.00082 0.64583 D4 2.54818 0.00763 0.00000 0.00000 0.00000 2.54818 D5 -0.57494 0.00420 0.00002 -0.00005 -0.00004 -0.57497 D6 -3.12112 -0.00380 0.00002 -0.00006 -0.00004 -3.12116 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000848 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-4.464590D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3503 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.947 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5308 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2213 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9076 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4537 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3736 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.252 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9428 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7962 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 156.5098 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -84.4263 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 37.0499 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 146.0 -DE/DX = 0.0076 ! ! D5 D(1,2,3,8) -32.9415 -DE/DX = 0.0042 ! ! D6 D(2,3,4,8) -178.827 -DE/DX = -0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411793 RMS(Int)= 0.00216931 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00216926 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216926 Iteration 1 RMS(Cart)= 0.00146275 RMS(Int)= 0.00077074 Iteration 2 RMS(Cart)= 0.00051969 RMS(Int)= 0.00085447 Iteration 3 RMS(Cart)= 0.00018465 RMS(Int)= 0.00091870 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094485 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095451 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095799 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095924 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095968 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023351 -0.084286 0.111962 2 8 0 0.369859 0.699388 1.261230 3 6 0 1.347805 0.206086 2.050913 4 8 0 2.118308 0.895513 2.645841 5 1 0 -0.993671 0.186102 -0.160995 6 1 0 0.703121 0.150912 -0.708323 7 1 0 0.068705 -1.154609 0.334092 8 1 0 1.363819 -0.899107 2.077779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433537 0.000000 3 C 2.366015 1.350306 0.000000 4 O 3.430655 2.238903 1.192864 0.000000 5 H 1.087175 2.036025 3.221094 4.250412 0.000000 6 H 1.090996 2.071479 2.834086 3.715858 1.783229 7 H 1.094070 2.094656 2.536743 3.707837 1.780803 8 H 2.514999 2.051804 1.105636 2.027958 3.427469 6 7 8 6 H 0.000000 7 H 1.787036 0.000000 8 H 3.049824 2.187018 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.1172325 4.7450808 4.5195553 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6621206800 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005089 0.001568 -0.001639 Rot= 0.999999 -0.000095 0.001009 0.000059 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133203094 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003254742 -0.002347083 0.002525465 2 8 0.003263363 0.003444781 -0.001549462 3 6 0.003501201 -0.001294406 -0.005227685 4 8 -0.003665047 0.000164630 0.004514379 5 1 0.000003418 0.000004137 0.000007708 6 1 -0.000032860 -0.000006560 -0.000024158 7 1 -0.000003231 0.000029873 -0.000001399 8 1 0.000187899 0.000004628 -0.000244847 ------------------------------------------------------------------- Cartesian Forces: Max 0.005227685 RMS 0.002260133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007280302 RMS 0.001893296 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 148 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03771 0.09880 0.10289 0.15348 Eigenvalues --- 0.16035 0.16671 0.19255 0.23050 0.27502 Eigenvalues --- 0.33553 0.34767 0.34777 0.34868 0.35946 Eigenvalues --- 0.40341 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.76340158D-06 EMin= 1.97130772D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00233616 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000785 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70899 0.00005 0.00000 -0.00001 -0.00001 2.70898 R2 2.05446 -0.00000 0.00000 0.00003 0.00003 2.05449 R3 2.06168 -0.00000 0.00000 -0.00004 -0.00004 2.06165 R4 2.06749 -0.00003 0.00000 -0.00011 -0.00011 2.06738 R5 2.55171 -0.00013 0.00000 -0.00049 -0.00049 2.55122 R6 2.25419 -0.00002 0.00000 0.00006 0.00006 2.25424 R7 2.08935 -0.00001 0.00000 -0.00002 -0.00002 2.08932 A1 1.86653 -0.00003 0.00000 0.00019 0.00019 1.86672 A2 1.91167 0.00006 0.00000 -0.00010 -0.00010 1.91157 A3 1.94123 -0.00001 0.00000 -0.00003 -0.00003 1.94120 A4 1.91822 -0.00002 0.00000 -0.00008 -0.00008 1.91815 A5 1.91035 -0.00000 0.00000 0.00001 0.00001 1.91035 A6 1.91530 -0.00000 0.00000 0.00002 0.00002 1.91531 A7 2.03107 0.00016 0.00000 0.00112 0.00112 2.03219 A8 2.15117 -0.00010 0.00000 -0.00035 -0.00036 2.15081 A9 1.97130 0.00004 0.00000 0.00012 0.00011 1.97141 A10 2.16067 0.00009 0.00000 0.00017 0.00016 2.16083 D1 2.73082 -0.00002 0.00000 -0.00700 -0.00700 2.72381 D2 -1.47437 -0.00003 0.00000 -0.00704 -0.00704 -1.48142 D3 0.64583 0.00001 0.00000 -0.00711 -0.00711 0.63872 D4 2.56563 0.00728 0.00000 0.00000 0.00000 2.56563 D5 -0.56535 0.00428 0.00000 0.00705 0.00705 -0.55831 D6 -3.12984 -0.00333 0.00000 0.00781 0.00781 -3.12203 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.004579 0.001800 NO RMS Displacement 0.002335 0.001200 NO Predicted change in Energy=-2.384347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023763 -0.084174 0.111618 2 8 0 0.372282 0.700720 1.259435 3 6 0 1.346434 0.206093 2.052534 4 8 0 2.118395 0.894668 2.646619 5 1 0 -0.994159 0.184946 -0.159297 6 1 0 0.701387 0.151094 -0.710396 7 1 0 0.070732 -1.154215 0.334470 8 1 0 1.362462 -0.899132 2.077517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433530 0.000000 3 C 2.366615 1.350049 0.000000 4 O 3.431012 2.238483 1.192895 0.000000 5 H 1.087192 2.036169 3.220406 4.250278 0.000000 6 H 1.090977 2.071384 2.837761 3.718919 1.783180 7 H 1.094010 2.094583 2.535665 3.706330 1.780772 8 H 2.514166 2.051643 1.105623 2.028061 3.425233 6 7 8 6 H 0.000000 7 H 1.786982 0.000000 8 H 3.051631 2.184456 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.1551869 4.7445518 4.5189224 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6650983302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001919 0.000478 -0.000850 Rot= 1.000000 0.000421 0.000403 0.000729 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133205484 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003271553 -0.002318709 0.002579224 2 8 0.002971539 0.003493912 -0.001473345 3 6 0.004111187 -0.001323391 -0.005910820 4 8 -0.003821098 0.000147051 0.004795453 5 1 0.000000735 0.000001535 0.000002046 6 1 -0.000001275 0.000000392 -0.000001506 7 1 -0.000000501 -0.000000395 -0.000000858 8 1 0.000010965 -0.000000395 0.000009805 ------------------------------------------------------------------- Cartesian Forces: Max 0.005910820 RMS 0.002390520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007455852 RMS 0.001936252 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 148 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.39D-06 DEPred=-2.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8515D-02 Trust test= 1.00D+00 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03805 0.09876 0.10288 0.15345 Eigenvalues --- 0.16029 0.16662 0.19253 0.23069 0.27493 Eigenvalues --- 0.33556 0.34766 0.34775 0.34868 0.35940 Eigenvalues --- 0.40340 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95255293D-03 Quartic linear search produced a step of 0.00300. Iteration 1 RMS(Cart)= 0.00031437 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 0.00000 -0.00000 -0.00000 -0.00000 2.70898 R2 2.05449 -0.00000 0.00000 -0.00000 -0.00000 2.05449 R3 2.06165 0.00000 -0.00000 0.00000 0.00000 2.06165 R4 2.06738 0.00000 -0.00000 -0.00000 -0.00000 2.06738 R5 2.55122 -0.00000 -0.00000 -0.00001 -0.00001 2.55121 R6 2.25424 0.00000 0.00000 0.00000 0.00000 2.25425 R7 2.08932 0.00000 -0.00000 -0.00000 -0.00000 2.08932 A1 1.86672 -0.00000 0.00000 -0.00003 -0.00003 1.86669 A2 1.91157 0.00000 -0.00000 -0.00000 -0.00000 1.91157 A3 1.94120 0.00000 -0.00000 0.00003 0.00003 1.94123 A4 1.91815 -0.00000 -0.00000 -0.00002 -0.00002 1.91813 A5 1.91035 0.00000 0.00000 0.00001 0.00001 1.91037 A6 1.91531 -0.00000 0.00000 0.00000 0.00000 1.91532 A7 2.03219 -0.00000 0.00000 -0.00002 -0.00002 2.03217 A8 2.15081 0.00001 -0.00000 -0.00000 -0.00000 2.15080 A9 1.97141 -0.00000 0.00000 0.00010 0.00010 1.97151 A10 2.16083 0.00005 0.00000 -0.00010 -0.00010 2.16073 D1 2.72381 -0.00000 -0.00002 -0.00061 -0.00063 2.72318 D2 -1.48142 -0.00000 -0.00002 -0.00065 -0.00067 -1.48209 D3 0.63872 0.00000 -0.00002 -0.00063 -0.00065 0.63807 D4 2.56563 0.00746 0.00000 0.00000 0.00000 2.56563 D5 -0.55831 0.00411 0.00002 -0.00003 -0.00001 -0.55832 D6 -3.12203 -0.00371 0.00002 -0.00004 -0.00002 -3.12205 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000656 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-3.509369D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.35 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9549 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5249 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2224 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9017 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4552 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7393 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4362 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2321 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9533 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8063 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 156.063 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -84.8788 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 36.5957 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 147.0 -DE/DX = 0.0075 ! ! D5 D(1,2,3,8) -31.9888 -DE/DX = 0.0041 ! ! D6 D(2,3,4,8) -178.8794 -DE/DX = -0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411710 RMS(Int)= 0.00216934 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00216929 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216929 Iteration 1 RMS(Cart)= 0.00146250 RMS(Int)= 0.00077077 Iteration 2 RMS(Cart)= 0.00051961 RMS(Int)= 0.00085451 Iteration 3 RMS(Cart)= 0.00018462 RMS(Int)= 0.00091873 Iteration 4 RMS(Cart)= 0.00006560 RMS(Int)= 0.00094489 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095455 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095804 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095928 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095972 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023203 -0.084568 0.111731 2 8 0 0.375599 0.702451 1.256907 3 6 0 1.348852 0.206753 2.050433 4 8 0 2.112928 0.894721 2.655329 5 1 0 -0.994293 0.186823 -0.158514 6 1 0 0.700367 0.146477 -0.711862 7 1 0 0.067337 -1.154132 0.337427 8 1 0 1.367302 -0.898523 2.071048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433531 0.000000 3 C 2.366596 1.350045 0.000000 4 O 3.434508 2.238496 1.192901 0.000000 5 H 1.087191 2.036147 3.220275 4.251312 0.000000 6 H 1.090980 2.071384 2.838034 3.727355 1.783170 7 H 1.094008 2.094605 2.535484 3.708762 1.780779 8 H 2.511583 2.051687 1.105622 2.028069 3.424333 6 7 8 6 H 0.000000 7 H 1.786985 0.000000 8 H 3.046542 2.181901 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.4279976 4.7409174 4.5112450 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6558105445 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005037 0.001535 -0.001649 Rot= 0.999999 -0.000101 0.001007 0.000050 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133402543 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003193201 -0.002255081 0.002476413 2 8 0.003205787 0.003291906 -0.001546678 3 6 0.003435564 -0.001195663 -0.005042667 4 8 -0.003604508 0.000124001 0.004373449 5 1 0.000004192 0.000005384 0.000009590 6 1 -0.000033273 -0.000006793 -0.000025805 7 1 -0.000003643 0.000029793 -0.000002148 8 1 0.000189082 0.000006452 -0.000242154 ------------------------------------------------------------------- Cartesian Forces: Max 0.005042667 RMS 0.002196720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007100653 RMS 0.001846684 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 149 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03805 0.09875 0.10288 0.15346 Eigenvalues --- 0.16029 0.16661 0.19252 0.23068 0.27493 Eigenvalues --- 0.33556 0.34766 0.34775 0.34868 0.35940 Eigenvalues --- 0.40340 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.73342161D-06 EMin= 1.95258135D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00258650 RMS(Int)= 0.00000721 Iteration 2 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 0.00005 0.00000 -0.00001 -0.00001 2.70897 R2 2.05449 -0.00001 0.00000 0.00003 0.00003 2.05452 R3 2.06165 -0.00000 0.00000 -0.00003 -0.00003 2.06163 R4 2.06738 -0.00003 0.00000 -0.00012 -0.00012 2.06726 R5 2.55121 -0.00013 0.00000 -0.00049 -0.00049 2.55073 R6 2.25426 -0.00002 0.00000 0.00006 0.00006 2.25432 R7 2.08932 -0.00001 0.00000 -0.00002 -0.00002 2.08930 A1 1.86669 -0.00003 0.00000 0.00013 0.00013 1.86681 A2 1.91157 0.00006 0.00000 -0.00009 -0.00009 1.91148 A3 1.94123 -0.00001 0.00000 0.00002 0.00002 1.94124 A4 1.91813 -0.00002 0.00000 -0.00010 -0.00010 1.91803 A5 1.91037 -0.00000 0.00000 0.00002 0.00002 1.91039 A6 1.91532 -0.00000 0.00000 0.00002 0.00002 1.91534 A7 2.03217 0.00016 0.00000 0.00109 0.00109 2.03326 A8 2.15083 -0.00010 0.00000 -0.00037 -0.00038 2.15045 A9 1.97148 0.00004 0.00000 0.00013 0.00012 1.97160 A10 2.16084 0.00009 0.00000 0.00018 0.00018 2.16101 D1 2.72318 -0.00002 0.00000 -0.00763 -0.00763 2.71555 D2 -1.48209 -0.00003 0.00000 -0.00773 -0.00773 -1.48981 D3 0.63807 0.00001 0.00000 -0.00775 -0.00775 0.63032 D4 2.58309 0.00710 0.00000 0.00000 0.00000 2.58309 D5 -0.54870 0.00418 0.00000 0.00698 0.00698 -0.54172 D6 -3.13073 -0.00324 0.00000 0.00774 0.00774 -3.12299 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.004933 0.001800 NO RMS Displacement 0.002585 0.001200 NO Predicted change in Energy=-2.369194D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023691 -0.084445 0.111341 2 8 0 0.378210 0.703874 1.254958 3 6 0 1.347429 0.206730 2.052070 4 8 0 2.113083 0.893798 2.656061 5 1 0 -0.994819 0.185515 -0.156561 6 1 0 0.698417 0.146820 -0.714169 7 1 0 0.069707 -1.153725 0.337711 8 1 0 1.365578 -0.898567 2.071089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433523 0.000000 3 C 2.367170 1.349788 0.000000 4 O 3.434838 2.238067 1.192935 0.000000 5 H 1.087205 2.036245 3.219415 4.251067 0.000000 6 H 1.090966 2.071305 2.841987 3.730644 1.783108 7 H 1.093947 2.094562 2.534253 3.707085 1.780754 8 H 2.510790 2.051533 1.105610 2.028184 3.421862 6 7 8 6 H 0.000000 7 H 1.786937 0.000000 8 H 3.048869 2.179217 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.4648260 4.7404470 4.5106721 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6589494514 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002054 0.000512 -0.000964 Rot= 0.999999 0.000452 0.000422 0.000787 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133404918 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003224064 -0.002213484 0.002523345 2 8 0.002923744 0.003324994 -0.001476939 3 6 0.004053005 -0.001209597 -0.005706459 4 8 -0.003763065 0.000099355 0.004649582 5 1 -0.000002754 -0.000002875 -0.000003584 6 1 0.000000670 -0.000000129 0.000003410 7 1 0.000000163 0.000000491 0.000001879 8 1 0.000012302 0.000001245 0.000008767 ------------------------------------------------------------------- Cartesian Forces: Max 0.005706459 RMS 0.002324594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275276 RMS 0.001889375 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 149 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-06 DEPred=-2.37D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.0942D-02 Trust test= 1.00D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03766 0.09886 0.10292 0.15347 Eigenvalues --- 0.16045 0.16685 0.19257 0.23046 0.27499 Eigenvalues --- 0.33550 0.34768 0.34779 0.34870 0.35946 Eigenvalues --- 0.40346 0.923331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96092927D-03 Quartic linear search produced a step of 0.00298. Iteration 1 RMS(Cart)= 0.00008827 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 -0.00000 0.00000 0.00000 2.70897 R2 2.05452 0.00000 0.00000 0.00001 0.00001 2.05453 R3 2.06163 -0.00000 -0.00000 -0.00001 -0.00001 2.06162 R4 2.06726 0.00000 -0.00000 0.00000 0.00000 2.06726 R5 2.55073 0.00001 -0.00000 0.00001 0.00001 2.55074 R6 2.25432 -0.00000 0.00000 -0.00001 -0.00001 2.25431 R7 2.08930 -0.00000 -0.00000 -0.00001 -0.00001 2.08929 A1 1.86681 0.00001 0.00000 0.00006 0.00006 1.86688 A2 1.91148 -0.00000 -0.00000 -0.00003 -0.00003 1.91145 A3 1.94124 -0.00000 0.00000 -0.00003 -0.00003 1.94121 A4 1.91803 0.00000 -0.00000 0.00002 0.00002 1.91804 A5 1.91039 -0.00000 0.00000 -0.00001 -0.00001 1.91038 A6 1.91534 0.00000 0.00000 -0.00000 -0.00000 1.91533 A7 2.03326 0.00001 0.00000 0.00002 0.00002 2.03328 A8 2.15045 0.00002 -0.00000 0.00003 0.00003 2.15048 A9 1.97160 -0.00000 0.00000 0.00009 0.00009 1.97168 A10 2.16101 0.00004 0.00000 -0.00012 -0.00012 2.16089 D1 2.71555 -0.00000 -0.00002 0.00013 0.00011 2.71566 D2 -1.48981 0.00000 -0.00002 0.00017 0.00015 -1.48967 D3 0.63032 -0.00000 -0.00002 0.00012 0.00010 0.63042 D4 2.58309 0.00728 0.00000 0.00000 0.00000 2.58309 D5 -0.54172 0.00401 0.00002 0.00003 0.00005 -0.54167 D6 -3.12299 -0.00362 0.00002 0.00003 0.00005 -3.12293 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000279 0.001800 YES RMS Displacement 0.000088 0.001200 YES Predicted change in Energy=-3.464780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3498 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9605 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5196 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2251 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8949 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4573 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4973 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2116 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9641 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8168 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 155.5895 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -85.36 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 36.1147 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 148.0 -DE/DX = 0.0073 ! ! D5 D(1,2,3,8) -31.0382 -DE/DX = 0.004 ! ! D6 D(2,3,4,8) -178.9341 -DE/DX = -0.0036 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411625 RMS(Int)= 0.00216936 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00216931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216931 Iteration 1 RMS(Cart)= 0.00146224 RMS(Int)= 0.00077080 Iteration 2 RMS(Cart)= 0.00051953 RMS(Int)= 0.00085453 Iteration 3 RMS(Cart)= 0.00018460 RMS(Int)= 0.00091876 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00094492 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095459 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095807 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095931 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095975 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023037 -0.084840 0.111502 2 8 0 0.381338 0.705429 1.252595 3 6 0 1.349918 0.207409 2.049949 4 8 0 2.107434 0.893910 2.664748 5 1 0 -0.994896 0.187624 -0.156080 6 1 0 0.697638 0.142010 -0.715330 7 1 0 0.065883 -1.153638 0.340750 8 1 0 1.370944 -0.897903 2.064365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433526 0.000000 3 C 2.367192 1.349794 0.000000 4 O 3.438274 2.238104 1.192934 0.000000 5 H 1.087209 2.036297 3.219488 4.252101 0.000000 6 H 1.090962 2.071284 2.841921 3.738691 1.783118 7 H 1.093948 2.094542 2.534276 3.709629 1.780752 8 H 2.508307 2.051577 1.105606 2.028169 3.421395 6 7 8 6 H 0.000000 7 H 1.786932 0.000000 8 H 3.043266 2.177024 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.7357873 4.7368125 4.5031384 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6494406620 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004862 0.001460 -0.001563 Rot= 1.000000 -0.000137 0.000987 -0.000015 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133597010 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003120745 -0.002168886 0.002427840 2 8 0.003141441 0.003145876 -0.001537998 3 6 0.003360576 -0.001105046 -0.004860637 4 8 -0.003538381 0.000089175 0.004229988 5 1 0.000007309 0.000009497 0.000015204 6 1 -0.000034936 -0.000006748 -0.000030664 7 1 -0.000004495 0.000029057 -0.000004657 8 1 0.000189232 0.000007074 -0.000239076 ------------------------------------------------------------------- Cartesian Forces: Max 0.004860637 RMS 0.002132349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006914253 RMS 0.001798332 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 150 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03767 0.09886 0.10292 0.15348 Eigenvalues --- 0.16045 0.16685 0.19257 0.23045 0.27499 Eigenvalues --- 0.33550 0.34768 0.34779 0.34870 0.35946 Eigenvalues --- 0.40346 0.923331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.71114192D-06 EMin= 1.96096083D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273067 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000932 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00005 0.00000 -0.00001 -0.00001 2.70896 R2 2.05453 -0.00001 0.00000 0.00003 0.00003 2.05455 R3 2.06162 0.00000 0.00000 -0.00002 -0.00002 2.06160 R4 2.06726 -0.00003 0.00000 -0.00012 -0.00012 2.06714 R5 2.55074 -0.00013 0.00000 -0.00048 -0.00048 2.55026 R6 2.25432 -0.00002 0.00000 0.00007 0.00007 2.25438 R7 2.08929 -0.00001 0.00000 -0.00002 -0.00002 2.08927 A1 1.86688 -0.00005 0.00000 0.00010 0.00010 1.86698 A2 1.91145 0.00007 0.00000 -0.00008 -0.00008 1.91137 A3 1.94121 -0.00000 0.00000 0.00004 0.00004 1.94125 A4 1.91804 -0.00002 0.00000 -0.00011 -0.00011 1.91794 A5 1.91038 0.00000 0.00000 0.00003 0.00003 1.91041 A6 1.91533 -0.00000 0.00000 0.00002 0.00002 1.91536 A7 2.03328 0.00014 0.00000 0.00106 0.00106 2.03434 A8 2.15050 -0.00011 0.00000 -0.00038 -0.00038 2.15011 A9 1.97166 0.00004 0.00000 0.00013 0.00012 1.97178 A10 2.16099 0.00009 0.00000 0.00019 0.00018 2.16117 D1 2.71565 -0.00002 0.00000 -0.00800 -0.00800 2.70766 D2 -1.48967 -0.00003 0.00000 -0.00812 -0.00812 -1.49778 D3 0.63042 0.00001 0.00000 -0.00811 -0.00811 0.62230 D4 2.60054 0.00691 0.00000 0.00000 0.00000 2.60054 D5 -0.53205 0.00407 0.00000 0.00695 0.00695 -0.52510 D6 -3.13161 -0.00315 0.00000 0.00770 0.00770 -3.12391 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.005150 0.001800 NO RMS Displacement 0.002730 0.001200 NO Predicted change in Energy=-2.358011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023567 -0.084711 0.111083 2 8 0 0.384064 0.706888 1.250553 3 6 0 1.348464 0.207364 2.051595 4 8 0 2.107618 0.892962 2.665449 5 1 0 -0.995441 0.186243 -0.153980 6 1 0 0.695563 0.142442 -0.717769 7 1 0 0.068438 -1.153226 0.340968 8 1 0 1.369023 -0.897962 2.064601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433520 0.000000 3 C 2.367752 1.349541 0.000000 4 O 3.438590 2.237676 1.192969 0.000000 5 H 1.087222 2.036374 3.218525 4.251777 0.000000 6 H 1.090950 2.071213 2.846027 3.742104 1.783051 7 H 1.093885 2.094513 2.532966 3.707876 1.780728 8 H 2.507562 2.051430 1.105594 2.028287 3.418816 6 7 8 6 H 0.000000 7 H 1.786887 0.000000 8 H 3.045911 2.174303 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.7719667 4.7363648 4.5025945 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6525659989 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002133 0.000524 -0.001034 Rot= 0.999999 0.000470 0.000433 0.000819 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133599375 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003158960 -0.002120738 0.002471484 2 8 0.002866197 0.003169438 -0.001471690 3 6 0.003982292 -0.001108374 -0.005511575 4 8 -0.003699272 0.000060311 0.004502013 5 1 -0.000001759 -0.000001578 -0.000001893 6 1 0.000000088 0.000000045 0.000001911 7 1 0.000000036 0.000000153 0.000001028 8 1 0.000011379 0.000000743 0.000008722 ------------------------------------------------------------------- Cartesian Forces: Max 0.005511575 RMS 0.002258616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007087908 RMS 0.001840724 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 150 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-06 DEPred=-2.36D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 8.4853D-01 5.2379D-02 Trust test= 1.00D+00 RLast= 1.75D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03749 0.09892 0.10294 0.15348 Eigenvalues --- 0.16054 0.16701 0.19260 0.23036 0.27501 Eigenvalues --- 0.33547 0.34768 0.34782 0.34872 0.35948 Eigenvalues --- 0.40351 0.923311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95919796D-03 Quartic linear search produced a step of 0.00386. Iteration 1 RMS(Cart)= 0.00007066 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00000 -0.00000 0.00000 0.00000 2.70896 R2 2.05455 0.00000 0.00000 0.00000 0.00000 2.05456 R3 2.06160 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R4 2.06714 0.00000 -0.00000 -0.00000 -0.00000 2.06714 R5 2.55026 0.00000 -0.00000 0.00001 0.00001 2.55027 R6 2.25438 -0.00000 0.00000 -0.00001 -0.00001 2.25438 R7 2.08927 -0.00000 -0.00000 -0.00001 -0.00001 2.08926 A1 1.86698 0.00001 0.00000 0.00004 0.00004 1.86701 A2 1.91137 -0.00000 -0.00000 -0.00002 -0.00002 1.91135 A3 1.94125 -0.00000 0.00000 -0.00001 -0.00001 1.94123 A4 1.91794 0.00000 -0.00000 0.00000 0.00000 1.91794 A5 1.91041 -0.00000 0.00000 -0.00000 -0.00000 1.91040 A6 1.91536 0.00000 0.00000 -0.00000 -0.00000 1.91536 A7 2.03434 0.00000 0.00000 0.00000 0.00001 2.03435 A8 2.15011 0.00001 -0.00000 0.00002 0.00002 2.15013 A9 1.97178 -0.00000 0.00000 0.00009 0.00009 1.97187 A10 2.16117 0.00004 0.00000 -0.00011 -0.00011 2.16107 D1 2.70766 -0.00000 -0.00003 -0.00012 -0.00015 2.70750 D2 -1.49778 0.00000 -0.00003 -0.00011 -0.00014 -1.49792 D3 0.62230 -0.00000 -0.00003 -0.00013 -0.00016 0.62214 D4 2.60054 0.00709 0.00000 0.00000 0.00000 2.60054 D5 -0.52510 0.00391 0.00003 0.00001 0.00003 -0.52507 D6 -3.12391 -0.00352 0.00003 0.00001 0.00004 -3.12388 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.605982D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,6) 1.091 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3495 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9699 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5134 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2253 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8896 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4582 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7419 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5593 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1925 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9747 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.826 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 155.1372 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -85.8166 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 35.6554 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 149.0 -DE/DX = 0.0071 ! ! D5 D(1,2,3,8) -30.0861 -DE/DX = 0.0039 ! ! D6 D(2,3,4,8) -178.9871 -DE/DX = -0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411545 RMS(Int)= 0.00216939 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00216934 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216934 Iteration 1 RMS(Cart)= 0.00146199 RMS(Int)= 0.00077082 Iteration 2 RMS(Cart)= 0.00051945 RMS(Int)= 0.00085456 Iteration 3 RMS(Cart)= 0.00018458 RMS(Int)= 0.00091880 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00094495 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095462 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095811 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095935 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095979 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022948 -0.085093 0.111235 2 8 0 0.387279 0.708472 1.248118 3 6 0 1.350944 0.208037 2.049482 4 8 0 2.101920 0.892965 2.674051 5 1 0 -0.995525 0.188301 -0.153387 6 1 0 0.694681 0.137705 -0.719009 7 1 0 0.064770 -1.153111 0.343987 8 1 0 1.374280 -0.897275 2.058023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433522 0.000000 3 C 2.367762 1.349544 0.000000 4 O 3.441910 2.237703 1.192971 0.000000 5 H 1.087225 2.036405 3.218531 4.252661 0.000000 6 H 1.090949 2.071198 2.846079 3.750146 1.783055 7 H 1.093886 2.094507 2.532919 3.710203 1.780729 8 H 2.505138 2.051472 1.105591 2.028278 3.418302 6 7 8 6 H 0.000000 7 H 1.786884 0.000000 8 H 3.040550 2.172139 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.0386888 4.7328757 4.4953272 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6435357922 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.45D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004897 0.001460 -0.001642 Rot= 0.999999 -0.000122 0.000996 0.000016 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133786327 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003056086 -0.002070743 0.002370013 2 8 0.003078986 0.002988431 -0.001531465 3 6 0.003285781 -0.001009516 -0.004663580 4 8 -0.003467464 0.000051647 0.004081608 5 1 0.000006513 0.000008657 0.000014483 6 1 -0.000034471 -0.000007257 -0.000029929 7 1 -0.000004609 0.000029350 -0.000004088 8 1 0.000191350 0.000009431 -0.000237042 ------------------------------------------------------------------- Cartesian Forces: Max 0.004663580 RMS 0.002065057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006721577 RMS 0.001748343 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 151 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03749 0.09892 0.10295 0.15349 Eigenvalues --- 0.16055 0.16701 0.19260 0.23035 0.27501 Eigenvalues --- 0.33547 0.34768 0.34782 0.34872 0.35948 Eigenvalues --- 0.40351 0.923311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.68829360D-06 EMin= 1.95922857D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00262823 RMS(Int)= 0.00000742 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 -0.00001 -0.00001 2.70896 R2 2.05456 -0.00001 0.00000 0.00003 0.00003 2.05459 R3 2.06159 0.00000 0.00000 -0.00003 -0.00003 2.06157 R4 2.06714 -0.00003 0.00000 -0.00012 -0.00012 2.06703 R5 2.55027 -0.00013 0.00000 -0.00045 -0.00045 2.54981 R6 2.25439 -0.00002 0.00000 0.00006 0.00006 2.25445 R7 2.08926 -0.00001 0.00000 -0.00003 -0.00003 2.08924 A1 1.86701 -0.00004 0.00000 0.00015 0.00015 1.86716 A2 1.91135 0.00007 0.00000 -0.00009 -0.00009 1.91125 A3 1.94123 -0.00000 0.00000 0.00000 0.00000 1.94124 A4 1.91794 -0.00002 0.00000 -0.00009 -0.00009 1.91785 A5 1.91040 0.00000 0.00000 0.00001 0.00001 1.91042 A6 1.91536 -0.00000 0.00000 0.00002 0.00002 1.91538 A7 2.03435 0.00014 0.00000 0.00108 0.00108 2.03543 A8 2.15015 -0.00010 0.00000 -0.00036 -0.00036 2.14979 A9 1.97184 0.00004 0.00000 0.00013 0.00012 1.97197 A10 2.16116 0.00008 0.00000 0.00017 0.00017 2.16132 D1 2.70750 -0.00002 0.00000 -0.00781 -0.00781 2.69969 D2 -1.49792 -0.00003 0.00000 -0.00788 -0.00788 -1.50580 D3 0.62214 0.00001 0.00000 -0.00792 -0.00792 0.61422 D4 2.61799 0.00672 0.00000 0.00000 0.00000 2.61799 D5 -0.51545 0.00397 0.00000 0.00697 0.00697 -0.50848 D6 -3.13256 -0.00305 0.00000 0.00773 0.00773 -3.12483 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.005076 0.001800 NO RMS Displacement 0.002627 0.001200 NO Predicted change in Energy=-2.346689D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023443 -0.084963 0.110817 2 8 0 0.389965 0.709850 1.246118 3 6 0 1.349504 0.207983 2.051124 4 8 0 2.102062 0.892081 2.674757 5 1 0 -0.996057 0.187005 -0.151379 6 1 0 0.692675 0.138078 -0.721359 7 1 0 0.067181 -1.152704 0.344199 8 1 0 1.372524 -0.897330 2.058223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433518 0.000000 3 C 2.368343 1.349303 0.000000 4 O 3.442246 2.237296 1.193001 0.000000 5 H 1.087242 2.036522 3.217626 4.252355 0.000000 6 H 1.090934 2.071116 2.850083 3.753465 1.783000 7 H 1.093824 2.094459 2.531683 3.708557 1.780700 8 H 2.504466 2.051332 1.105576 2.028382 3.415890 6 7 8 6 H 0.000000 7 H 1.786834 0.000000 8 H 3.043080 2.169566 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.0755804 4.7323575 4.4947344 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6462132203 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002092 0.000496 -0.001010 Rot= 0.999999 0.000460 0.000428 0.000798 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133788680 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003086201 -0.002030952 0.002418510 2 8 0.002802828 0.003018153 -0.001461596 3 6 0.003904536 -0.001013866 -0.005318479 4 8 -0.003630074 0.000026214 0.004352497 5 1 0.000000730 0.000001242 0.000001920 6 1 -0.000001173 0.000000311 -0.000001257 7 1 -0.000000404 -0.000000503 -0.000000767 8 1 0.000009758 -0.000000599 0.000009171 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318479 RMS 0.002191670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006894483 RMS 0.001790499 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 151 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-06 DEPred=-2.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1592D-02 Trust test= 1.00D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03784 0.09887 0.10293 0.15346 Eigenvalues --- 0.16048 0.16691 0.19258 0.23052 0.27493 Eigenvalues --- 0.33549 0.34768 0.34780 0.34872 0.35943 Eigenvalues --- 0.40349 0.923301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93882369D-03 Quartic linear search produced a step of 0.00369. Iteration 1 RMS(Cart)= 0.00030393 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 -0.00000 -0.00000 -0.00000 -0.00000 2.70896 R2 2.05459 -0.00000 0.00000 -0.00000 -0.00000 2.05459 R3 2.06157 0.00000 -0.00000 0.00000 0.00000 2.06157 R4 2.06703 0.00000 -0.00000 -0.00000 -0.00000 2.06702 R5 2.54981 -0.00000 -0.00000 -0.00001 -0.00001 2.54981 R6 2.25445 0.00000 0.00000 0.00000 0.00000 2.25445 R7 2.08924 0.00000 -0.00000 -0.00000 -0.00000 2.08923 A1 1.86716 -0.00000 0.00000 -0.00003 -0.00003 1.86714 A2 1.91125 0.00000 -0.00000 -0.00000 -0.00000 1.91125 A3 1.94124 0.00000 0.00000 0.00003 0.00003 1.94127 A4 1.91785 -0.00000 -0.00000 -0.00002 -0.00002 1.91783 A5 1.91042 0.00000 0.00000 0.00001 0.00001 1.91043 A6 1.91538 -0.00000 0.00000 0.00000 0.00000 1.91538 A7 2.03543 -0.00000 0.00000 -0.00002 -0.00002 2.03541 A8 2.14979 0.00001 -0.00000 -0.00000 -0.00000 2.14979 A9 1.97197 -0.00000 0.00000 0.00009 0.00009 1.97206 A10 2.16132 0.00003 0.00000 -0.00009 -0.00009 2.16124 D1 2.69969 -0.00000 -0.00003 -0.00058 -0.00061 2.69908 D2 -1.50580 -0.00000 -0.00003 -0.00062 -0.00065 -1.50645 D3 0.61422 -0.00000 -0.00003 -0.00060 -0.00063 0.61359 D4 2.61799 0.00689 0.00000 0.00000 0.00000 2.61799 D5 -0.50848 0.00380 0.00003 -0.00004 -0.00001 -0.50849 D6 -3.12483 -0.00343 0.00003 -0.00004 -0.00001 -3.12485 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000633 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-3.159289D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9805 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5068 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2248 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8847 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4588 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7429 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6215 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1739 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9853 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8347 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 154.6811 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -86.2762 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 35.1923 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 150.0 -DE/DX = 0.0069 ! ! D5 D(1,2,3,8) -29.1336 -DE/DX = 0.0038 ! ! D6 D(2,3,4,8) -179.0397 -DE/DX = -0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411468 RMS(Int)= 0.00216941 Iteration 2 RMS(Cart)= 0.00001547 RMS(Int)= 0.00216936 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216936 Iteration 1 RMS(Cart)= 0.00146176 RMS(Int)= 0.00077085 Iteration 2 RMS(Cart)= 0.00051938 RMS(Int)= 0.00085459 Iteration 3 RMS(Cart)= 0.00018455 RMS(Int)= 0.00091883 Iteration 4 RMS(Cart)= 0.00006558 RMS(Int)= 0.00094499 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095466 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095814 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095938 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095982 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022891 -0.085332 0.110950 2 8 0 0.393325 0.711503 1.243561 3 6 0 1.351956 0.208645 2.049022 4 8 0 2.096337 0.891951 2.683258 5 1 0 -0.996157 0.188958 -0.150580 6 1 0 0.691619 0.133468 -0.722759 7 1 0 0.063790 -1.152561 0.347170 8 1 0 1.377534 -0.896631 2.051877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433518 0.000000 3 C 2.368324 1.349299 0.000000 4 O 3.445436 2.237306 1.193007 0.000000 5 H 1.087241 2.036502 3.217495 4.253041 0.000000 6 H 1.090936 2.071115 2.850345 3.761580 1.782991 7 H 1.093823 2.094479 2.531512 3.710604 1.780706 8 H 2.502091 2.051375 1.105575 2.028385 3.415221 6 7 8 6 H 0.000000 7 H 1.786837 0.000000 8 H 3.038123 2.167361 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.3370336 4.7290565 4.4877686 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6378450450 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004978 0.001473 -0.001758 Rot= 0.999999 -0.000097 0.001012 0.000067 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133970324 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002990313 -0.001969789 0.002307858 2 8 0.003014488 0.002828861 -0.001523074 3 6 0.003206936 -0.000915223 -0.004460588 4 8 -0.003391724 0.000015117 0.003929646 5 1 0.000004612 0.000006672 0.000012178 6 1 -0.000033496 -0.000007790 -0.000027923 7 1 -0.000004455 0.000029840 -0.000002849 8 1 0.000193951 0.000012312 -0.000235248 ------------------------------------------------------------------- Cartesian Forces: Max 0.004460588 RMS 0.001996026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006522768 RMS 0.001696766 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 152 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03785 0.09887 0.10293 0.15347 Eigenvalues --- 0.16048 0.16690 0.19258 0.23051 0.27493 Eigenvalues --- 0.33549 0.34768 0.34780 0.34872 0.35943 Eigenvalues --- 0.40349 0.923301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.66935343D-06 EMin= 1.93885529D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00266294 RMS(Int)= 0.00000758 Iteration 2 RMS(Cart)= 0.00000921 RMS(Int)= 0.00000271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000271 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 -0.00000 -0.00000 2.70895 R2 2.05459 -0.00001 0.00000 0.00003 0.00003 2.05462 R3 2.06157 -0.00000 0.00000 -0.00003 -0.00003 2.06154 R4 2.06703 -0.00003 0.00000 -0.00012 -0.00012 2.06691 R5 2.54981 -0.00012 0.00000 -0.00044 -0.00044 2.54937 R6 2.25446 -0.00002 0.00000 0.00005 0.00005 2.25451 R7 2.08923 -0.00001 0.00000 -0.00003 -0.00003 2.08920 A1 1.86714 -0.00004 0.00000 0.00016 0.00016 1.86730 A2 1.91125 0.00007 0.00000 -0.00010 -0.00010 1.91115 A3 1.94127 -0.00001 0.00000 -0.00000 -0.00000 1.94127 A4 1.91783 -0.00002 0.00000 -0.00009 -0.00009 1.91775 A5 1.91043 -0.00000 0.00000 0.00001 0.00001 1.91044 A6 1.91538 -0.00000 0.00000 0.00002 0.00002 1.91540 A7 2.03541 0.00015 0.00000 0.00107 0.00107 2.03648 A8 2.14981 -0.00010 0.00000 -0.00035 -0.00035 2.14945 A9 1.97203 0.00004 0.00000 0.00013 0.00012 1.97215 A10 2.16132 0.00008 0.00000 0.00017 0.00016 2.16148 D1 2.69908 -0.00002 0.00000 -0.00793 -0.00793 2.69115 D2 -1.50645 -0.00003 0.00000 -0.00799 -0.00799 -1.51445 D3 0.61359 0.00001 0.00000 -0.00804 -0.00804 0.60555 D4 2.63545 0.00652 0.00000 0.00000 0.00000 2.63545 D5 -0.49887 0.00386 0.00000 0.00697 0.00697 -0.49190 D6 -3.13353 -0.00295 0.00000 0.00772 0.00772 -3.12581 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.005166 0.001800 NO RMS Displacement 0.002662 0.001200 NO Predicted change in Energy=-2.337191D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023392 -0.085198 0.110517 2 8 0 0.396059 0.712863 1.241528 3 6 0 1.350506 0.208577 2.050669 4 8 0 2.096478 0.891083 2.683950 5 1 0 -0.996693 0.187658 -0.148534 6 1 0 0.689575 0.133864 -0.725139 7 1 0 0.066238 -1.152153 0.347342 8 1 0 1.375743 -0.896693 2.052168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433516 0.000000 3 C 2.368908 1.349067 0.000000 4 O 3.445776 2.236911 1.193036 0.000000 5 H 1.087259 2.036632 3.216562 4.252702 0.000000 6 H 1.090921 2.071031 2.854386 3.764923 1.782938 7 H 1.093762 2.094429 2.530267 3.708966 1.780676 8 H 2.501477 2.051241 1.105559 2.028485 3.412823 6 7 8 6 H 0.000000 7 H 1.786786 0.000000 8 H 3.040774 2.164832 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.3739369 4.7285133 4.4871649 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6402868887 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002118 0.000490 -0.001037 Rot= 0.999999 0.000466 0.000431 0.000807 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133972668 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003020005 -0.001930772 0.002357107 2 8 0.002741457 0.002857023 -0.001452891 3 6 0.003826406 -0.000915370 -0.005111291 4 8 -0.003556625 -0.000010508 0.004197868 5 1 -0.000000647 -0.000000342 -0.000000077 6 1 -0.000000511 0.000000179 0.000000453 7 1 -0.000000095 -0.000000278 0.000000152 8 1 0.000010020 0.000000066 0.000008679 ------------------------------------------------------------------- Cartesian Forces: Max 0.005111291 RMS 0.002122006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006694934 RMS 0.001738685 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 152 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-06 DEPred=-2.34D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2060D-02 Trust test= 1.00D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03794 0.09887 0.10294 0.15346 Eigenvalues --- 0.16049 0.16693 0.19258 0.23055 0.27490 Eigenvalues --- 0.33549 0.34768 0.34781 0.34874 0.35941 Eigenvalues --- 0.40350 0.923281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.92682446D-03 Quartic linear search produced a step of 0.00416. Iteration 1 RMS(Cart)= 0.00019205 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00000 -0.00000 0.00000 0.00000 2.70895 R2 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R3 2.06154 -0.00000 -0.00000 -0.00000 -0.00000 2.06154 R4 2.06691 0.00000 -0.00000 -0.00000 -0.00000 2.06691 R5 2.54937 0.00000 -0.00000 0.00000 -0.00000 2.54937 R6 2.25451 -0.00000 0.00000 -0.00000 -0.00000 2.25451 R7 2.08920 -0.00000 -0.00000 -0.00000 -0.00000 2.08920 A1 1.86730 0.00000 0.00000 0.00001 0.00001 1.86730 A2 1.91115 -0.00000 -0.00000 -0.00001 -0.00001 1.91114 A3 1.94127 -0.00000 -0.00000 0.00001 0.00001 1.94128 A4 1.91775 -0.00000 -0.00000 -0.00001 -0.00001 1.91774 A5 1.91044 -0.00000 0.00000 0.00001 0.00001 1.91044 A6 1.91540 0.00000 0.00000 -0.00000 -0.00000 1.91540 A7 2.03648 0.00000 0.00000 -0.00001 -0.00000 2.03647 A8 2.14945 0.00001 -0.00000 0.00001 0.00001 2.14946 A9 1.97215 -0.00000 0.00000 0.00008 0.00008 1.97224 A10 2.16148 0.00003 0.00000 -0.00009 -0.00009 2.16139 D1 2.69115 -0.00000 -0.00003 -0.00037 -0.00040 2.69075 D2 -1.51445 -0.00000 -0.00003 -0.00038 -0.00041 -1.51486 D3 0.60555 -0.00000 -0.00003 -0.00038 -0.00042 0.60514 D4 2.63545 0.00669 0.00000 0.00000 0.00000 2.63545 D5 -0.49190 0.00369 0.00003 -0.00002 0.00001 -0.49189 D6 -3.12581 -0.00333 0.00003 -0.00002 0.00001 -3.12579 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000394 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-2.451399D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3491 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9882 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.5009 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2265 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8787 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.46 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7442 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6816 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1546 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9961 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8439 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 154.1916 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -86.7715 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.6957 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 151.0 -DE/DX = 0.0067 ! ! D5 D(1,2,3,8) -28.1839 -DE/DX = 0.0037 ! ! D6 D(2,3,4,8) -179.0955 -DE/DX = -0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411389 RMS(Int)= 0.00216943 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00216938 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216938 Iteration 1 RMS(Cart)= 0.00146151 RMS(Int)= 0.00077086 Iteration 2 RMS(Cart)= 0.00051930 RMS(Int)= 0.00085461 Iteration 3 RMS(Cart)= 0.00018453 RMS(Int)= 0.00091885 Iteration 4 RMS(Cart)= 0.00006557 RMS(Int)= 0.00094501 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095468 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095817 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095941 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095985 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022813 -0.085560 0.110668 2 8 0 0.399375 0.714447 1.239012 3 6 0 1.352987 0.209242 2.048563 4 8 0 2.090642 0.890924 2.692393 5 1 0 -0.996771 0.189694 -0.147821 6 1 0 0.688579 0.129203 -0.726436 7 1 0 0.062726 -1.151992 0.350342 8 1 0 1.380946 -0.895958 2.045780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433517 0.000000 3 C 2.368904 1.349066 0.000000 4 O 3.448876 2.236928 1.193039 0.000000 5 H 1.087260 2.036638 3.216496 4.253312 0.000000 6 H 1.090921 2.071022 2.854551 3.772849 1.782936 7 H 1.093761 2.094436 2.530155 3.710950 1.780680 8 H 2.499186 2.051282 1.105557 2.028478 3.412340 6 7 8 6 H 0.000000 7 H 1.786786 0.000000 8 H 3.035705 2.162815 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.6315092 4.7252857 4.4804060 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6320522791 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004912 0.001437 -0.001759 Rot= 0.999999 -0.000106 0.001007 0.000052 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134148843 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002912287 -0.001876530 0.002247190 2 8 0.002942349 0.002678754 -0.001507886 3 6 0.003118399 -0.000831266 -0.004264258 4 8 -0.003310372 -0.000014171 0.003776757 5 1 0.000005748 0.000008173 0.000014535 6 1 -0.000034044 -0.000008051 -0.000029822 7 1 -0.000004919 0.000029523 -0.000003739 8 1 0.000195126 0.000013568 -0.000232777 ------------------------------------------------------------------- Cartesian Forces: Max 0.004264258 RMS 0.001926539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006318093 RMS 0.001643673 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 153 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03794 0.09887 0.10294 0.15347 Eigenvalues --- 0.16049 0.16693 0.19258 0.23054 0.27490 Eigenvalues --- 0.33549 0.34768 0.34781 0.34874 0.35941 Eigenvalues --- 0.40350 0.923281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.65367520D-06 EMin= 1.92685997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00285260 RMS(Int)= 0.00000823 Iteration 2 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00005 0.00000 -0.00000 -0.00000 2.70895 R2 2.05462 -0.00001 0.00000 0.00003 0.00003 2.05466 R3 2.06154 0.00000 0.00000 -0.00002 -0.00002 2.06152 R4 2.06691 -0.00003 0.00000 -0.00012 -0.00012 2.06679 R5 2.54937 -0.00012 0.00000 -0.00043 -0.00043 2.54893 R6 2.25452 -0.00002 0.00000 0.00006 0.00006 2.25457 R7 2.08920 -0.00001 0.00000 -0.00003 -0.00003 2.08917 A1 1.86730 -0.00004 0.00000 0.00013 0.00013 1.86743 A2 1.91114 0.00007 0.00000 -0.00009 -0.00009 1.91104 A3 1.94128 -0.00000 0.00000 0.00002 0.00002 1.94130 A4 1.91774 -0.00002 0.00000 -0.00010 -0.00010 1.91764 A5 1.91044 -0.00000 0.00000 0.00001 0.00001 1.91046 A6 1.91540 -0.00000 0.00000 0.00002 0.00002 1.91542 A7 2.03647 0.00014 0.00000 0.00104 0.00104 2.03752 A8 2.14948 -0.00010 0.00000 -0.00035 -0.00036 2.14912 A9 1.97222 0.00004 0.00000 0.00013 0.00012 1.97235 A10 2.16147 0.00007 0.00000 0.00018 0.00017 2.16164 D1 2.69075 -0.00002 0.00000 -0.00839 -0.00839 2.68236 D2 -1.51486 -0.00003 0.00000 -0.00849 -0.00849 -1.52335 D3 0.60514 0.00001 0.00000 -0.00851 -0.00851 0.59663 D4 2.65290 0.00632 0.00000 0.00000 0.00000 2.65290 D5 -0.48227 0.00375 0.00000 0.00693 0.00693 -0.47533 D6 -3.13447 -0.00285 0.00000 0.00769 0.00769 -3.12679 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.005443 0.001800 NO RMS Displacement 0.002852 0.001200 NO Predicted change in Energy=-2.329235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023367 -0.085417 0.110199 2 8 0 0.402255 0.715855 1.236862 3 6 0 1.351496 0.209152 2.050223 4 8 0 2.090823 0.890022 2.693049 5 1 0 -0.997331 0.188297 -0.145588 6 1 0 0.686378 0.129711 -0.728977 7 1 0 0.065411 -1.151578 0.350435 8 1 0 1.378898 -0.896043 2.046299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433514 0.000000 3 C 2.369471 1.348838 0.000000 4 O 3.449199 2.236532 1.193069 0.000000 5 H 1.087277 2.036744 3.215433 4.252879 0.000000 6 H 1.090908 2.070945 2.858783 3.776347 1.782878 7 H 1.093699 2.094403 2.528810 3.709213 1.780653 8 H 2.498612 2.051155 1.105541 2.028583 3.409785 6 7 8 6 H 0.000000 7 H 1.786737 0.000000 8 H 3.038735 2.160209 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.6676033 4.7247725 4.4798365 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6345201156 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002219 0.000508 -0.001124 Rot= 0.999999 0.000489 0.000446 0.000848 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134151180 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002950652 -0.001830068 0.002292519 2 8 0.002676692 0.002696396 -0.001441331 3 6 0.003743091 -0.000820712 -0.004901717 4 8 -0.003477894 -0.000044267 0.004040998 5 1 -0.000002051 -0.000002157 -0.000002259 6 1 0.000000225 0.000000066 0.000002445 7 1 0.000000256 0.000000052 0.000001153 8 1 0.000010332 0.000000689 0.000008193 ------------------------------------------------------------------- Cartesian Forces: Max 0.004901717 RMS 0.002051041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006489719 RMS 0.001685400 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 153 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-06 DEPred=-2.33D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.3962D-02 Trust test= 1.00D+00 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.03774 0.09895 0.10297 0.15346 Eigenvalues --- 0.16061 0.16713 0.19262 0.23043 0.27493 Eigenvalues --- 0.33545 0.34768 0.34784 0.34876 0.35944 Eigenvalues --- 0.40354 0.923261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.92492828D-03 Quartic linear search produced a step of 0.00423. Iteration 1 RMS(Cart)= 0.00006771 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00000 -0.00000 0.00000 0.00000 2.70895 R2 2.05466 0.00000 0.00000 0.00001 0.00001 2.05466 R3 2.06152 -0.00000 -0.00000 -0.00001 -0.00001 2.06151 R4 2.06679 0.00000 -0.00000 0.00000 -0.00000 2.06679 R5 2.54893 0.00000 -0.00000 0.00001 0.00001 2.54894 R6 2.25457 -0.00000 0.00000 -0.00001 -0.00001 2.25457 R7 2.08917 -0.00000 -0.00000 -0.00001 -0.00001 2.08916 A1 1.86743 0.00001 0.00000 0.00004 0.00004 1.86748 A2 1.91104 -0.00000 -0.00000 -0.00003 -0.00003 1.91102 A3 1.94130 -0.00000 0.00000 -0.00002 -0.00002 1.94128 A4 1.91764 0.00000 -0.00000 0.00001 0.00001 1.91765 A5 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91045 A6 1.91542 0.00000 0.00000 -0.00000 -0.00000 1.91541 A7 2.03752 0.00000 0.00000 0.00001 0.00001 2.03753 A8 2.14912 0.00001 -0.00000 0.00002 0.00002 2.14914 A9 1.97235 -0.00000 0.00000 0.00008 0.00008 1.97242 A10 2.16164 0.00002 0.00000 -0.00010 -0.00010 2.16154 D1 2.68236 -0.00000 -0.00004 -0.00011 -0.00015 2.68221 D2 -1.52335 0.00000 -0.00004 -0.00009 -0.00013 -1.52348 D3 0.59663 -0.00000 -0.00004 -0.00013 -0.00016 0.59647 D4 2.65290 0.00649 0.00000 0.00000 0.00000 2.65290 D5 -0.47533 0.00358 0.00003 0.00001 0.00004 -0.47530 D6 -3.12679 -0.00323 0.00003 0.00001 0.00004 -3.12675 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.475736D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3488 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.9961 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4948 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2283 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8728 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4612 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7453 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7411 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1354 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0071 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8528 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 153.6877 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -87.2814 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 34.1844 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 152.0 -DE/DX = 0.0065 ! ! D5 D(1,2,3,8) -27.2347 -DE/DX = 0.0036 ! ! D6 D(2,3,4,8) -179.1517 -DE/DX = -0.0032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411312 RMS(Int)= 0.00216945 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00216940 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216940 Iteration 1 RMS(Cart)= 0.00146126 RMS(Int)= 0.00077088 Iteration 2 RMS(Cart)= 0.00051922 RMS(Int)= 0.00085463 Iteration 3 RMS(Cart)= 0.00018450 RMS(Int)= 0.00091887 Iteration 4 RMS(Cart)= 0.00006556 RMS(Int)= 0.00094503 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095470 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095819 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095943 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095987 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022755 -0.085773 0.110370 2 8 0 0.405514 0.717364 1.234397 3 6 0 1.354010 0.209822 2.048111 4 8 0 2.084874 0.889840 2.701433 5 1 0 -0.997386 0.190426 -0.144980 6 1 0 0.685456 0.124991 -0.730154 7 1 0 0.061755 -1.151400 0.353469 8 1 0 1.384319 -0.895270 2.039854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433517 0.000000 3 C 2.369484 1.348841 0.000000 4 O 3.452211 2.236558 1.193070 0.000000 5 H 1.087280 2.036780 3.215445 4.253419 0.000000 6 H 1.090906 2.070926 2.858832 3.784066 1.782883 7 H 1.093700 2.094393 2.528767 3.711146 1.780654 8 H 2.496408 2.051196 1.105539 2.028566 3.409510 6 7 8 6 H 0.000000 7 H 1.786733 0.000000 8 H 3.033528 2.158396 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.9210230 4.7216114 4.4732791 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6263753497 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.41D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004836 0.001399 -0.001754 Rot= 0.999999 -0.000118 0.001001 0.000034 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134321730 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002830035 -0.001783749 0.002183993 2 8 0.002866656 0.002530402 -0.001489275 3 6 0.003024314 -0.000751604 -0.004066403 4 8 -0.003224117 -0.000040431 0.003621560 5 1 0.000007021 0.000009892 0.000017127 6 1 -0.000034663 -0.000008308 -0.000031950 7 1 -0.000005412 0.000029105 -0.000004725 8 1 0.000196235 0.000014693 -0.000230328 ------------------------------------------------------------------- Cartesian Forces: Max 0.004066403 RMS 0.001855779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006107796 RMS 0.001589127 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 154 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.03774 0.09895 0.10297 0.15347 Eigenvalues --- 0.16061 0.16712 0.19262 0.23041 0.27494 Eigenvalues --- 0.33545 0.34768 0.34784 0.34876 0.35944 Eigenvalues --- 0.40354 0.923251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.64048231D-06 EMin= 1.92496638D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00294452 RMS(Int)= 0.00000860 Iteration 2 RMS(Cart)= 0.00001045 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00005 0.00000 -0.00000 -0.00000 2.70895 R2 2.05466 -0.00001 0.00000 0.00003 0.00003 2.05470 R3 2.06151 0.00000 0.00000 -0.00002 -0.00002 2.06149 R4 2.06679 -0.00003 0.00000 -0.00012 -0.00012 2.06668 R5 2.54894 -0.00012 0.00000 -0.00042 -0.00042 2.54852 R6 2.25458 -0.00001 0.00000 0.00005 0.00005 2.25463 R7 2.08917 -0.00001 0.00000 -0.00003 -0.00003 2.08913 A1 1.86748 -0.00005 0.00000 0.00013 0.00013 1.86761 A2 1.91102 0.00007 0.00000 -0.00010 -0.00010 1.91092 A3 1.94128 -0.00000 0.00000 0.00003 0.00003 1.94131 A4 1.91765 -0.00002 0.00000 -0.00010 -0.00010 1.91755 A5 1.91045 0.00000 0.00000 0.00001 0.00001 1.91047 A6 1.91541 -0.00000 0.00000 0.00002 0.00002 1.91543 A7 2.03753 0.00013 0.00000 0.00103 0.00103 2.03856 A8 2.14915 -0.00010 0.00000 -0.00035 -0.00035 2.14880 A9 1.97241 0.00004 0.00000 0.00013 0.00013 1.97253 A10 2.16161 0.00007 0.00000 0.00018 0.00017 2.16178 D1 2.68221 -0.00002 0.00000 -0.00864 -0.00864 2.67357 D2 -1.52348 -0.00003 0.00000 -0.00873 -0.00873 -1.53221 D3 0.59647 0.00001 0.00000 -0.00875 -0.00875 0.58771 D4 2.67035 0.00611 0.00000 0.00000 0.00000 2.67035 D5 -0.46568 0.00363 0.00000 0.00693 0.00693 -0.45875 D6 -3.13543 -0.00275 0.00000 0.00768 0.00768 -3.12775 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.005603 0.001800 NO RMS Displacement 0.002944 0.001200 NO Predicted change in Energy=-2.322607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023330 -0.085624 0.109878 2 8 0 0.408479 0.718774 1.232183 3 6 0 1.352497 0.209715 2.049779 4 8 0 2.085067 0.888941 2.702067 5 1 0 -0.997958 0.188993 -0.142657 6 1 0 0.683176 0.125553 -0.732769 7 1 0 0.064547 -1.150983 0.353506 8 1 0 1.382158 -0.895370 2.040512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433515 0.000000 3 C 2.370048 1.348619 0.000000 4 O 3.452532 2.236171 1.193099 0.000000 5 H 1.087298 2.036890 3.214319 4.252932 0.000000 6 H 1.090893 2.070847 2.863154 3.787633 1.782826 7 H 1.093638 2.094363 2.527381 3.709384 1.780627 8 H 2.495887 2.051075 1.105522 2.028669 3.406908 6 7 8 6 H 0.000000 7 H 1.786684 0.000000 8 H 3.036766 2.155789 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.9568538 4.7210890 4.4727113 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6286832788 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.42D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002272 0.000510 -0.001172 Rot= 0.999999 0.000501 0.000453 0.000868 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134324061 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002870586 -0.001735963 0.002228751 2 8 0.002605352 0.002543950 -0.001423279 3 6 0.003651133 -0.000735278 -0.004697381 4 8 -0.003394076 -0.000071691 0.003882882 5 1 -0.000001073 -0.000001042 -0.000000703 6 1 -0.000000290 0.000000170 0.000001157 7 1 0.000000102 -0.000000275 0.000000429 8 1 0.000009438 0.000000130 0.000008144 ------------------------------------------------------------------- Cartesian Forces: Max 0.004697381 RMS 0.001979531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006278920 RMS 0.001630659 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 154 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4981D-02 Trust test= 1.00D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.03775 0.09897 0.10299 0.15346 Eigenvalues --- 0.16066 0.16721 0.19264 0.23041 0.27493 Eigenvalues --- 0.33543 0.34768 0.34786 0.34878 0.35944 Eigenvalues --- 0.40356 0.923241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.91411970D-03 Quartic linear search produced a step of 0.00472. Iteration 1 RMS(Cart)= 0.00016491 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00000 -0.00000 0.00000 0.00000 2.70895 R2 2.05470 0.00000 0.00000 0.00000 0.00000 2.05470 R3 2.06149 -0.00000 -0.00000 -0.00000 -0.00000 2.06149 R4 2.06668 0.00000 -0.00000 -0.00000 -0.00000 2.06668 R5 2.54852 0.00000 -0.00000 0.00000 0.00000 2.54852 R6 2.25463 -0.00000 0.00000 -0.00000 -0.00000 2.25463 R7 2.08913 -0.00000 -0.00000 -0.00000 -0.00000 2.08913 A1 1.86761 0.00000 0.00000 0.00002 0.00002 1.86763 A2 1.91092 -0.00000 -0.00000 -0.00002 -0.00002 1.91090 A3 1.94131 -0.00000 0.00000 0.00000 0.00000 1.94131 A4 1.91755 0.00000 -0.00000 -0.00000 -0.00000 1.91755 A5 1.91047 -0.00000 0.00000 0.00000 0.00000 1.91047 A6 1.91543 0.00000 0.00000 -0.00000 -0.00000 1.91543 A7 2.03856 0.00000 0.00000 -0.00000 0.00000 2.03856 A8 2.14880 0.00001 -0.00000 0.00001 0.00001 2.14881 A9 1.97253 0.00000 0.00000 0.00008 0.00008 1.97261 A10 2.16178 0.00002 0.00000 -0.00009 -0.00009 2.16169 D1 2.67357 -0.00000 -0.00004 -0.00031 -0.00035 2.67322 D2 -1.53221 0.00000 -0.00004 -0.00031 -0.00035 -1.53256 D3 0.58771 -0.00000 -0.00004 -0.00033 -0.00037 0.58735 D4 2.67035 0.00628 0.00000 0.00000 0.00000 2.67035 D5 -0.45875 0.00346 0.00003 -0.00001 0.00002 -0.45873 D6 -3.12775 -0.00312 0.00004 -0.00001 0.00002 -3.12773 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000335 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.228021D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3486 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0062 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4879 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2289 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8676 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4618 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7462 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8009 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1171 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0178 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.861 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 153.1843 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -87.789 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 33.6736 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 153.0 -DE/DX = 0.0063 ! ! D5 D(1,2,3,8) -26.2845 -DE/DX = 0.0035 ! ! D6 D(2,3,4,8) -179.2069 -DE/DX = -0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411238 RMS(Int)= 0.00216946 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00216941 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216941 Iteration 1 RMS(Cart)= 0.00146103 RMS(Int)= 0.00077089 Iteration 2 RMS(Cart)= 0.00051915 RMS(Int)= 0.00085464 Iteration 3 RMS(Cart)= 0.00018448 RMS(Int)= 0.00091889 Iteration 4 RMS(Cart)= 0.00006555 RMS(Int)= 0.00094505 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095473 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095821 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095945 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095989 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022749 -0.085968 0.110045 2 8 0 0.411812 0.720295 1.229660 3 6 0 1.355005 0.210379 2.047674 4 8 0 2.079058 0.888673 2.710363 5 1 0 -0.998013 0.191093 -0.141954 6 1 0 0.682170 0.120892 -0.734005 7 1 0 0.061014 -1.150782 0.356520 8 1 0 1.387501 -0.894581 2.034197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433516 0.000000 3 C 2.370050 1.348620 0.000000 4 O 3.455429 2.236189 1.193102 0.000000 5 H 1.087300 2.036906 3.214271 4.253316 0.000000 6 H 1.090892 2.070835 2.863294 3.795320 1.782826 7 H 1.093638 2.094365 2.527286 3.711126 1.780630 8 H 2.493745 2.051116 1.105520 2.028657 3.406611 6 7 8 6 H 0.000000 7 H 1.786682 0.000000 8 H 3.031768 2.154021 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.2046459 4.7180720 4.4664189 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6209962337 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004862 0.001391 -0.001826 Rot= 0.999999 -0.000106 0.001009 0.000059 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134488841 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002749782 -0.001685925 0.002115118 2 8 0.002790403 0.002378021 -0.001470132 3 6 0.002927625 -0.000671899 -0.003861005 4 8 -0.003133123 -0.000066614 0.003463367 5 1 0.000006299 0.000009237 0.000016679 6 1 -0.000034300 -0.000008708 -0.000031402 7 1 -0.000005449 0.000029174 -0.000004310 8 1 0.000198328 0.000016713 -0.000228314 ------------------------------------------------------------------- Cartesian Forces: Max 0.003861005 RMS 0.001783266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005892159 RMS 0.001533196 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 155 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.03775 0.09897 0.10299 0.15347 Eigenvalues --- 0.16066 0.16721 0.19264 0.23039 0.27493 Eigenvalues --- 0.33543 0.34768 0.34786 0.34878 0.35944 Eigenvalues --- 0.40356 0.923241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.63067266D-06 EMin= 1.91415858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00297421 RMS(Int)= 0.00000876 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00005 0.00000 -0.00000 -0.00000 2.70895 R2 2.05470 -0.00001 0.00000 0.00004 0.00004 2.05474 R3 2.06149 0.00000 0.00000 -0.00003 -0.00003 2.06146 R4 2.06668 -0.00003 0.00000 -0.00012 -0.00012 2.06656 R5 2.54852 -0.00011 0.00000 -0.00040 -0.00040 2.54812 R6 2.25464 -0.00002 0.00000 0.00005 0.00005 2.25468 R7 2.08913 -0.00001 0.00000 -0.00003 -0.00003 2.08910 A1 1.86763 -0.00005 0.00000 0.00016 0.00016 1.86779 A2 1.91090 0.00007 0.00000 -0.00011 -0.00011 1.91080 A3 1.94131 -0.00000 0.00000 0.00001 0.00001 1.94133 A4 1.91755 -0.00002 0.00000 -0.00009 -0.00009 1.91746 A5 1.91047 -0.00000 0.00000 0.00001 0.00001 1.91048 A6 1.91543 -0.00000 0.00000 0.00001 0.00001 1.91545 A7 2.03856 0.00013 0.00000 0.00103 0.00103 2.03959 A8 2.14882 -0.00010 0.00000 -0.00033 -0.00034 2.14849 A9 1.97259 0.00004 0.00000 0.00013 0.00012 1.97272 A10 2.16176 0.00006 0.00000 0.00017 0.00016 2.16192 D1 2.67322 -0.00002 0.00000 -0.00875 -0.00875 2.66447 D2 -1.53256 -0.00003 0.00000 -0.00882 -0.00882 -1.54138 D3 0.58735 0.00001 0.00000 -0.00887 -0.00887 0.57848 D4 2.68781 0.00589 0.00000 0.00000 0.00000 2.68781 D5 -0.44911 0.00351 0.00000 0.00694 0.00694 -0.44217 D6 -3.13641 -0.00264 0.00000 0.00769 0.00769 -3.12872 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.005693 0.001800 NO RMS Displacement 0.002974 0.001200 NO Predicted change in Energy=-2.317697D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023324 -0.085813 0.109537 2 8 0 0.414824 0.721680 1.227415 3 6 0 1.353482 0.210260 2.049349 4 8 0 2.079248 0.887796 2.710985 5 1 0 -0.998590 0.189659 -0.139603 6 1 0 0.679857 0.121473 -0.736637 7 1 0 0.063832 -1.150364 0.356519 8 1 0 1.385318 -0.894690 2.034936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433516 0.000000 3 C 2.370622 1.348408 0.000000 4 O 3.455759 2.235818 1.193128 0.000000 5 H 1.087320 2.037039 3.213127 4.252804 0.000000 6 H 1.090878 2.070747 2.867642 3.798901 1.782774 7 H 1.093577 2.094327 2.525899 3.709381 1.780601 8 H 2.493285 2.051000 1.105502 2.028752 3.404035 6 7 8 6 H 0.000000 7 H 1.786630 0.000000 8 H 3.035108 2.151460 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.2406620 4.7175097 4.4658279 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6230042120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002294 0.000503 -0.001196 Rot= 0.999999 0.000507 0.000457 0.000876 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134491167 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002787790 -0.001641157 0.002161773 2 8 0.002531124 0.002392292 -0.001402306 3 6 0.003554599 -0.000653699 -0.004490897 4 8 -0.003305545 -0.000096475 0.003722707 5 1 -0.000000413 -0.000000336 0.000000369 6 1 -0.000000645 0.000000219 0.000000319 7 1 -0.000000008 -0.000000555 -0.000000055 8 1 0.000008679 -0.000000291 0.000008090 ------------------------------------------------------------------- Cartesian Forces: Max 0.004490897 RMS 0.001906784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006062932 RMS 0.001574570 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 155 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5459D-02 Trust test= 1.00D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03793 0.09897 0.10300 0.15346 Eigenvalues --- 0.16066 0.16722 0.19264 0.23045 0.27490 Eigenvalues --- 0.33544 0.34769 0.34786 0.34880 0.35942 Eigenvalues --- 0.40356 0.923221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.89704716D-03 Quartic linear search produced a step of 0.00488. Iteration 1 RMS(Cart)= 0.00023717 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00000 -0.00000 0.00000 0.00000 2.70895 R2 2.05474 0.00000 0.00000 0.00000 0.00000 2.05474 R3 2.06146 -0.00000 -0.00000 0.00000 0.00000 2.06146 R4 2.06656 0.00000 -0.00000 -0.00000 -0.00000 2.06656 R5 2.54812 0.00000 -0.00000 -0.00000 -0.00000 2.54812 R6 2.25468 -0.00000 0.00000 -0.00000 -0.00000 2.25468 R7 2.08910 0.00000 -0.00000 -0.00000 -0.00000 2.08909 A1 1.86779 0.00000 0.00000 0.00000 0.00000 1.86779 A2 1.91080 0.00000 -0.00000 -0.00001 -0.00001 1.91078 A3 1.94133 0.00000 0.00000 0.00001 0.00001 1.94134 A4 1.91746 0.00000 -0.00000 -0.00001 -0.00001 1.91745 A5 1.91048 -0.00000 0.00000 0.00001 0.00001 1.91049 A6 1.91545 -0.00000 0.00000 -0.00000 -0.00000 1.91544 A7 2.03959 -0.00000 0.00001 -0.00001 -0.00001 2.03959 A8 2.14849 0.00001 -0.00000 0.00001 0.00000 2.14849 A9 1.97272 0.00000 0.00000 0.00008 0.00008 1.97279 A10 2.16192 0.00002 0.00000 -0.00008 -0.00008 2.16184 D1 2.66447 -0.00000 -0.00004 -0.00045 -0.00049 2.66398 D2 -1.54138 -0.00000 -0.00004 -0.00047 -0.00051 -1.54189 D3 0.57848 -0.00000 -0.00004 -0.00047 -0.00051 0.57797 D4 2.68781 0.00606 0.00000 0.00000 0.00000 2.68781 D5 -0.44217 0.00334 0.00003 -0.00002 0.00001 -0.44216 D6 -3.12872 -0.00302 0.00004 -0.00003 0.00001 -3.12871 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-2.359531D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3484 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0165 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4806 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2298 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8623 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4624 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7469 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.86 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0991 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0284 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8689 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 152.6628 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -88.3147 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 33.1445 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 154.0 -DE/DX = 0.0061 ! ! D5 D(1,2,3,8) -25.3346 -DE/DX = 0.0033 ! ! D6 D(2,3,4,8) -179.2624 -DE/DX = -0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411165 RMS(Int)= 0.00216948 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00216943 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216943 Iteration 1 RMS(Cart)= 0.00146079 RMS(Int)= 0.00077091 Iteration 2 RMS(Cart)= 0.00051907 RMS(Int)= 0.00085466 Iteration 3 RMS(Cart)= 0.00018445 RMS(Int)= 0.00091890 Iteration 4 RMS(Cart)= 0.00006555 RMS(Int)= 0.00094507 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095474 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095823 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095947 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095991 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022766 -0.086147 0.109702 2 8 0 0.418214 0.723199 1.224847 3 6 0 1.355989 0.210917 2.047249 4 8 0 2.073171 0.887455 2.719194 5 1 0 -0.998641 0.191749 -0.138830 6 1 0 0.678789 0.116855 -0.737907 7 1 0 0.060385 -1.150142 0.359518 8 1 0 1.390623 -0.893886 2.028726 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433516 0.000000 3 C 2.370615 1.348407 0.000000 4 O 3.458542 2.235830 1.193132 0.000000 5 H 1.087321 2.037041 3.213035 4.253039 0.000000 6 H 1.090879 2.070738 2.867845 3.806530 1.782771 7 H 1.093576 2.094336 2.525769 3.710954 1.780606 8 H 2.491210 2.051041 1.105501 2.028742 3.403746 6 7 8 6 H 0.000000 7 H 1.786630 0.000000 8 H 3.030274 2.149757 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.4826035 4.7146275 4.4597927 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6157281770 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004873 0.001377 -0.001889 Rot= 0.999999 -0.000097 0.001015 0.000077 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134650037 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002665242 -0.001589176 0.002043989 2 8 0.002710583 0.002228276 -0.001447482 3 6 0.002825433 -0.000597089 -0.003655289 4 8 -0.003037279 -0.000089453 0.003303625 5 1 0.000005819 0.000008872 0.000016639 6 1 -0.000034073 -0.000009075 -0.000031173 7 1 -0.000005527 0.000029124 -0.000004079 8 1 0.000200285 0.000018520 -0.000226230 ------------------------------------------------------------------- Cartesian Forces: Max 0.003655289 RMS 0.001709744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005671459 RMS 0.001475957 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 156 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03794 0.09897 0.10300 0.15346 Eigenvalues --- 0.16066 0.16722 0.19264 0.23044 0.27490 Eigenvalues --- 0.33544 0.34769 0.34786 0.34880 0.35942 Eigenvalues --- 0.40356 0.923221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.62384672D-06 EMin= 1.89708780D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00309819 RMS(Int)= 0.00000926 Iteration 2 RMS(Cart)= 0.00001123 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00005 0.00000 0.00000 0.00000 2.70895 R2 2.05474 -0.00001 0.00000 0.00004 0.00004 2.05478 R3 2.06146 0.00000 0.00000 -0.00003 -0.00003 2.06143 R4 2.06656 -0.00003 0.00000 -0.00012 -0.00012 2.06644 R5 2.54812 -0.00011 0.00000 -0.00039 -0.00039 2.54773 R6 2.25469 -0.00002 0.00000 0.00005 0.00005 2.25474 R7 2.08909 -0.00001 0.00000 -0.00004 -0.00004 2.08906 A1 1.86779 -0.00005 0.00000 0.00017 0.00017 1.86796 A2 1.91078 0.00007 0.00000 -0.00011 -0.00011 1.91067 A3 1.94134 -0.00000 0.00000 0.00002 0.00002 1.94136 A4 1.91745 -0.00002 0.00000 -0.00009 -0.00009 1.91736 A5 1.91049 -0.00000 0.00000 0.00001 0.00001 1.91049 A6 1.91544 -0.00000 0.00000 0.00001 0.00001 1.91546 A7 2.03958 0.00013 0.00000 0.00102 0.00102 2.04060 A8 2.14850 -0.00010 0.00000 -0.00033 -0.00033 2.14817 A9 1.97278 0.00004 0.00000 0.00013 0.00012 1.97290 A10 2.16189 0.00006 0.00000 0.00017 0.00016 2.16206 D1 2.66398 -0.00002 0.00000 -0.00907 -0.00907 2.65491 D2 -1.54189 -0.00003 0.00000 -0.00914 -0.00914 -1.55103 D3 0.57797 0.00001 0.00000 -0.00919 -0.00919 0.56878 D4 2.70526 0.00567 0.00000 0.00000 0.00000 2.70526 D5 -0.43254 0.00339 0.00000 0.00693 0.00693 -0.42561 D6 -3.13739 -0.00253 0.00000 0.00768 0.00768 -3.12971 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.005897 0.001800 NO RMS Displacement 0.003098 0.001200 NO Predicted change in Energy=-2.314207D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023369 -0.085984 0.109168 2 8 0 0.421335 0.724594 1.222521 3 6 0 1.354439 0.210781 2.048935 4 8 0 2.073383 0.886575 2.719791 5 1 0 -0.999234 0.190261 -0.136364 6 1 0 0.676373 0.117508 -0.740633 7 1 0 0.063346 -1.149720 0.359451 8 1 0 1.388286 -0.894014 2.029630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433517 0.000000 3 C 2.371184 1.348202 0.000000 4 O 3.458870 2.235468 1.193157 0.000000 5 H 1.087342 2.037178 3.211811 4.252463 0.000000 6 H 1.090864 2.070646 2.872310 3.810201 1.782721 7 H 1.093515 2.094302 2.524330 3.709170 1.780578 8 H 2.490801 2.050930 1.105482 2.028836 3.401093 6 7 8 6 H 0.000000 7 H 1.786576 0.000000 8 H 3.033868 2.147172 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.5183303 4.7140561 4.4592034 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6175827430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002362 0.000508 -0.001255 Rot= 0.999999 0.000523 0.000466 0.000903 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134652361 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002705803 -0.001542836 0.002089934 2 8 0.002455847 0.002238312 -0.001380083 3 6 0.003454999 -0.000573508 -0.004278830 4 8 -0.003212426 -0.000120373 0.003560100 5 1 -0.000001308 -0.000001442 -0.000000875 6 1 -0.000000246 0.000000191 0.000001504 7 1 0.000000240 -0.000000428 0.000000504 8 1 0.000008695 0.000000084 0.000007746 ------------------------------------------------------------------- Cartesian Forces: Max 0.004278830 RMS 0.001832557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005841998 RMS 0.001517198 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 156 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-06 DEPred=-2.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6813D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.03796 0.09900 0.10302 0.15345 Eigenvalues --- 0.16072 0.16733 0.19266 0.23042 0.27489 Eigenvalues --- 0.33542 0.34769 0.34788 0.34882 0.35943 Eigenvalues --- 0.40358 0.923201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.88474545D-03 Quartic linear search produced a step of 0.00517. Iteration 1 RMS(Cart)= 0.00017620 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00000 0.00000 0.00000 0.00000 2.70895 R2 2.05478 0.00000 0.00000 0.00000 0.00000 2.05478 R3 2.06143 -0.00000 -0.00000 -0.00000 -0.00000 2.06143 R4 2.06644 0.00000 -0.00000 -0.00000 -0.00000 2.06644 R5 2.54773 0.00000 -0.00000 0.00000 0.00000 2.54773 R6 2.25474 -0.00000 0.00000 -0.00000 -0.00000 2.25474 R7 2.08906 -0.00000 -0.00000 -0.00000 -0.00000 2.08905 A1 1.86796 0.00000 0.00000 0.00002 0.00002 1.86798 A2 1.91067 -0.00000 -0.00000 -0.00002 -0.00002 1.91065 A3 1.94136 -0.00000 0.00000 -0.00000 -0.00000 1.94136 A4 1.91736 0.00000 -0.00000 -0.00000 -0.00000 1.91736 A5 1.91049 -0.00000 0.00000 0.00000 0.00000 1.91050 A6 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91545 A7 2.04060 0.00000 0.00001 -0.00000 0.00000 2.04061 A8 2.14817 0.00001 -0.00000 0.00001 0.00001 2.14818 A9 1.97290 0.00000 0.00000 0.00007 0.00007 1.97298 A10 2.16206 0.00002 0.00000 -0.00008 -0.00008 2.16198 D1 2.65491 -0.00000 -0.00005 -0.00033 -0.00038 2.65453 D2 -1.55103 0.00000 -0.00005 -0.00033 -0.00038 -1.55141 D3 0.56878 -0.00000 -0.00005 -0.00035 -0.00039 0.56839 D4 2.70526 0.00584 0.00000 0.00000 0.00000 2.70526 D5 -0.42561 0.00322 0.00004 -0.00001 0.00002 -0.42558 D6 -3.12971 -0.00291 0.00004 -0.00001 0.00003 -3.12968 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000359 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-2.138821D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0873 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3482 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0261 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4732 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2316 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8568 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4632 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7476 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.918 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.081 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0391 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8768 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 152.1152 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -88.8674 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 32.5889 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 155.0 -DE/DX = 0.0058 ! ! D5 D(1,2,3,8) -24.3855 -DE/DX = 0.0032 ! ! D6 D(2,3,4,8) -179.3189 -DE/DX = -0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411093 RMS(Int)= 0.00216949 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00216944 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216944 Iteration 1 RMS(Cart)= 0.00146056 RMS(Int)= 0.00077092 Iteration 2 RMS(Cart)= 0.00051899 RMS(Int)= 0.00085467 Iteration 3 RMS(Cart)= 0.00018442 RMS(Int)= 0.00091892 Iteration 4 RMS(Cart)= 0.00006554 RMS(Int)= 0.00094508 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095476 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095824 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095948 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00095993 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022796 -0.086308 0.109345 2 8 0 0.424706 0.726063 1.219973 3 6 0 1.356968 0.211438 2.046835 4 8 0 2.067209 0.886195 2.727929 5 1 0 -0.999270 0.192407 -0.135637 6 1 0 0.675333 0.112869 -0.741835 7 1 0 0.059835 -1.149480 0.362468 8 1 0 1.393721 -0.893184 2.023422 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433518 0.000000 3 C 2.371188 1.348203 0.000000 4 O 3.461556 2.235484 1.193160 0.000000 5 H 1.087344 2.037197 3.211760 4.252604 0.000000 6 H 1.090864 2.070631 2.872459 3.817672 1.782722 7 H 1.093515 2.094303 2.524231 3.710651 1.780582 8 H 2.488810 2.050970 1.105481 2.028819 3.400948 6 7 8 6 H 0.000000 7 H 1.786574 0.000000 8 H 3.029005 2.145626 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.7547896 4.7112607 4.4533865 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6104899423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004827 0.001347 -0.001907 Rot= 0.999999 -0.000102 0.001013 0.000071 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134805187 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002573907 -0.001496003 0.001972020 2 8 0.002626051 0.002084032 -0.001420053 3 6 0.002716561 -0.000529363 -0.003452407 4 8 -0.002936604 -0.000107484 0.003143089 5 1 0.000006541 0.000009886 0.000018414 6 1 -0.000034433 -0.000009396 -0.000032482 7 1 -0.000005883 0.000028704 -0.000004627 8 1 0.000201674 0.000019623 -0.000223953 ------------------------------------------------------------------- Cartesian Forces: Max 0.003452407 RMS 0.001635491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005445951 RMS 0.001417481 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 157 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00188 0.03796 0.09901 0.10302 0.15346 Eigenvalues --- 0.16072 0.16733 0.19266 0.23041 0.27489 Eigenvalues --- 0.33542 0.34769 0.34788 0.34882 0.35943 Eigenvalues --- 0.40358 0.923201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.62100431D-06 EMin= 1.88478917D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326682 RMS(Int)= 0.00000995 Iteration 2 RMS(Cart)= 0.00001206 RMS(Int)= 0.00000268 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000268 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 0.00000 0.00000 2.70896 R2 2.05478 -0.00001 0.00000 0.00004 0.00004 2.05482 R3 2.06143 0.00000 0.00000 -0.00003 -0.00003 2.06141 R4 2.06644 -0.00003 0.00000 -0.00011 -0.00011 2.06633 R5 2.54773 -0.00010 0.00000 -0.00038 -0.00038 2.54736 R6 2.25475 -0.00001 0.00000 0.00005 0.00005 2.25479 R7 2.08906 -0.00001 0.00000 -0.00004 -0.00004 2.08902 A1 1.86798 -0.00005 0.00000 0.00016 0.00016 1.86814 A2 1.91065 0.00008 0.00000 -0.00012 -0.00012 1.91053 A3 1.94136 -0.00000 0.00000 0.00003 0.00003 1.94139 A4 1.91736 -0.00002 0.00000 -0.00009 -0.00009 1.91727 A5 1.91050 -0.00000 0.00000 0.00001 0.00001 1.91051 A6 1.91545 -0.00000 0.00000 0.00001 0.00001 1.91547 A7 2.04061 0.00012 0.00000 0.00100 0.00100 2.04161 A8 2.14819 -0.00009 0.00000 -0.00032 -0.00033 2.14786 A9 1.97297 0.00004 0.00000 0.00013 0.00012 1.97309 A10 2.16202 0.00006 0.00000 0.00017 0.00017 2.16219 D1 2.65453 -0.00002 0.00000 -0.00947 -0.00947 2.64506 D2 -1.55141 -0.00003 0.00000 -0.00956 -0.00956 -1.56096 D3 0.56839 0.00001 0.00000 -0.00960 -0.00960 0.55878 D4 2.72271 0.00545 0.00000 0.00000 0.00000 2.72271 D5 -0.41596 0.00326 0.00000 0.00692 0.00692 -0.40904 D6 -3.13836 -0.00242 0.00000 0.00768 0.00768 -3.13069 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006156 0.001800 NO RMS Displacement 0.003266 0.001200 NO Predicted change in Energy=-2.312694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023438 -0.086136 0.108778 2 8 0 0.427964 0.727481 1.217542 3 6 0 1.355382 0.211284 2.048536 4 8 0 2.067451 0.885305 2.728494 5 1 0 -0.999882 0.190843 -0.133014 6 1 0 0.672783 0.113615 -0.744688 7 1 0 0.062990 -1.149054 0.362323 8 1 0 1.391171 -0.893338 2.024528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433518 0.000000 3 C 2.371749 1.348004 0.000000 4 O 3.461878 2.235129 1.193185 0.000000 5 H 1.087366 2.037333 3.210428 4.251945 0.000000 6 H 1.090850 2.070535 2.877079 3.821466 1.782671 7 H 1.093455 2.094276 2.522719 3.708807 1.780556 8 H 2.488446 2.050865 1.105462 2.028914 3.398171 6 7 8 6 H 0.000000 7 H 1.786520 0.000000 8 H 3.032918 2.142984 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.7900358 4.7106920 4.4528085 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6122498906 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002452 0.000519 -0.001330 Rot= 0.999999 0.000544 0.000479 0.000938 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134807510 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002619009 -0.001446436 0.002016281 2 8 0.002376832 0.002087938 -0.001353896 3 6 0.003349810 -0.000499094 -0.004067646 4 8 -0.003114639 -0.000140407 0.003396376 5 1 -0.000001716 -0.000001964 -0.000001358 6 1 -0.000000099 0.000000200 0.000002040 7 1 0.000000379 -0.000000441 0.000000720 8 1 0.000008443 0.000000204 0.000007483 ------------------------------------------------------------------- Cartesian Forces: Max 0.004067646 RMS 0.001757494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005616389 RMS 0.001458610 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 157 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-06 DEPred=-2.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8599D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.03792 0.09906 0.10306 0.15345 Eigenvalues --- 0.16080 0.16749 0.19270 0.23036 0.27490 Eigenvalues --- 0.33540 0.34768 0.34790 0.34886 0.35944 Eigenvalues --- 0.40361 0.923181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.87314121D-03 Quartic linear search produced a step of 0.00553. Iteration 1 RMS(Cart)= 0.00016335 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00000 0.00000 0.00000 0.00000 2.70896 R2 2.05482 0.00000 0.00000 0.00000 0.00000 2.05483 R3 2.06141 -0.00000 -0.00000 -0.00000 -0.00000 2.06140 R4 2.06633 0.00000 -0.00000 0.00000 -0.00000 2.06633 R5 2.54736 0.00000 -0.00000 0.00000 0.00000 2.54736 R6 2.25479 -0.00000 0.00000 -0.00000 -0.00000 2.25479 R7 2.08902 -0.00000 -0.00000 -0.00000 -0.00000 2.08902 A1 1.86814 0.00000 0.00000 0.00003 0.00003 1.86818 A2 1.91053 -0.00000 -0.00000 -0.00002 -0.00003 1.91050 A3 1.94139 -0.00000 0.00000 -0.00001 -0.00001 1.94138 A4 1.91727 0.00000 -0.00000 0.00000 0.00000 1.91727 A5 1.91051 -0.00000 0.00000 0.00000 0.00000 1.91051 A6 1.91547 0.00000 0.00000 -0.00000 -0.00000 1.91546 A7 2.04161 0.00000 0.00001 0.00000 0.00001 2.04162 A8 2.14786 0.00001 -0.00000 0.00002 0.00001 2.14788 A9 1.97309 0.00000 0.00000 0.00007 0.00007 1.97316 A10 2.16219 0.00001 0.00000 -0.00008 -0.00008 2.16211 D1 2.64506 -0.00000 -0.00005 -0.00030 -0.00035 2.64470 D2 -1.56096 0.00000 -0.00005 -0.00030 -0.00035 -1.56131 D3 0.55878 -0.00000 -0.00005 -0.00032 -0.00037 0.55841 D4 2.72271 0.00562 0.00000 0.00000 0.00000 2.72271 D5 -0.40904 0.00310 0.00004 -0.00001 0.00003 -0.40901 D6 -3.13069 -0.00279 0.00004 -0.00001 0.00003 -3.13065 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000330 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-2.102152D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.348 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0368 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4652 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2332 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8515 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4639 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7481 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9756 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0634 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0497 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8844 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 151.5507 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -89.4365 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 32.016 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 156.0 -DE/DX = 0.0056 ! ! D5 D(1,2,3,8) -23.4362 -DE/DX = 0.0031 ! ! D6 D(2,3,4,8) -179.3751 -DE/DX = -0.0028 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411022 RMS(Int)= 0.00216950 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00216945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216945 Iteration 1 RMS(Cart)= 0.00146033 RMS(Int)= 0.00077092 Iteration 2 RMS(Cart)= 0.00051891 RMS(Int)= 0.00085468 Iteration 3 RMS(Cart)= 0.00018440 RMS(Int)= 0.00091893 Iteration 4 RMS(Cart)= 0.00006553 RMS(Int)= 0.00094509 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095477 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095825 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095949 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095994 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022863 -0.086451 0.108963 2 8 0 0.431345 0.728915 1.214991 3 6 0 1.357924 0.211937 2.046438 4 8 0 2.061191 0.884878 2.736555 5 1 0 -0.999908 0.193023 -0.132292 6 1 0 0.671737 0.108980 -0.745859 7 1 0 0.059467 -1.148794 0.365344 8 1 0 1.396677 -0.892487 2.018360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433519 0.000000 3 C 2.371757 1.348006 0.000000 4 O 3.464462 2.235146 1.193187 0.000000 5 H 1.087369 2.037360 3.210388 4.251972 0.000000 6 H 1.090849 2.070517 2.877217 3.828812 1.782673 7 H 1.093455 2.094273 2.522628 3.710169 1.780559 8 H 2.486534 2.050905 1.105460 2.028893 3.398125 6 7 8 6 H 0.000000 7 H 1.786516 0.000000 8 H 3.028098 2.141561 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.0204366 4.7079990 4.4472224 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6054124585 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004801 0.001321 -0.001940 Rot= 0.999999 -0.000101 0.001014 0.000074 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134954170 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002480359 -0.001402531 0.001897001 2 8 0.002539052 0.001941146 -0.001389974 3 6 0.002603301 -0.000465406 -0.003248025 4 8 -0.002831366 -0.000123045 0.002981270 5 1 0.000006857 0.000010416 0.000019595 6 1 -0.000034605 -0.000009742 -0.000033230 7 1 -0.000006138 0.000028340 -0.000004885 8 1 0.000203258 0.000020823 -0.000221753 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248025 RMS 0.001560217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005215954 RMS 0.001357849 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 158 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00187 0.03792 0.09906 0.10306 0.15346 Eigenvalues --- 0.16080 0.16749 0.19270 0.23035 0.27490 Eigenvalues --- 0.33540 0.34768 0.34790 0.34886 0.35944 Eigenvalues --- 0.40361 0.923181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.62134374D-06 EMin= 1.87318747D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339866 RMS(Int)= 0.00001054 Iteration 2 RMS(Cart)= 0.00001276 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 0.00000 0.00000 2.70896 R2 2.05483 -0.00001 0.00000 0.00004 0.00004 2.05487 R3 2.06141 0.00000 0.00000 -0.00003 -0.00003 2.06138 R4 2.06633 -0.00003 0.00000 -0.00011 -0.00011 2.06622 R5 2.54736 -0.00010 0.00000 -0.00036 -0.00036 2.54700 R6 2.25480 -0.00001 0.00000 0.00004 0.00004 2.25484 R7 2.08902 -0.00001 0.00000 -0.00004 -0.00004 2.08898 A1 1.86818 -0.00005 0.00000 0.00018 0.00018 1.86836 A2 1.91050 0.00008 0.00000 -0.00013 -0.00013 1.91037 A3 1.94138 -0.00000 0.00000 0.00003 0.00003 1.94141 A4 1.91727 -0.00002 0.00000 -0.00009 -0.00009 1.91719 A5 1.91051 -0.00000 0.00000 0.00001 0.00001 1.91051 A6 1.91546 -0.00000 0.00000 0.00001 0.00001 1.91547 A7 2.04162 0.00012 0.00000 0.00100 0.00100 2.04261 A8 2.14788 -0.00009 0.00000 -0.00031 -0.00032 2.14756 A9 1.97315 0.00004 0.00000 0.00013 0.00012 1.97327 A10 2.16215 0.00005 0.00000 0.00017 0.00016 2.16231 D1 2.64470 -0.00002 0.00000 -0.00981 -0.00981 2.63490 D2 -1.56131 -0.00003 0.00000 -0.00988 -0.00988 -1.57119 D3 0.55841 0.00001 0.00000 -0.00994 -0.00994 0.54847 D4 2.74017 0.00522 0.00000 0.00000 0.00000 2.74017 D5 -0.39939 0.00314 0.00000 0.00693 0.00693 -0.39246 D6 -3.13933 -0.00231 0.00000 0.00768 0.00768 -3.13165 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.006376 0.001800 NO RMS Displacement 0.003398 0.001200 NO Predicted change in Energy=-2.312804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023532 -0.086270 0.108367 2 8 0 0.434719 0.730338 1.212475 3 6 0 1.356309 0.211768 2.048155 4 8 0 2.061456 0.883989 2.737094 5 1 0 -1.000536 0.191402 -0.129551 6 1 0 0.669081 0.109800 -0.748804 7 1 0 0.062769 -1.148365 0.365129 8 1 0 1.393967 -0.892663 2.019635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433519 0.000000 3 C 2.372319 1.347815 0.000000 4 O 3.464786 2.234803 1.193210 0.000000 5 H 1.087392 2.037509 3.208978 4.251250 0.000000 6 H 1.090834 2.070412 2.881954 3.832696 1.782626 7 H 1.093395 2.094246 2.521068 3.708292 1.780534 8 H 2.486224 2.050805 1.105441 2.028985 3.395268 6 7 8 6 H 0.000000 7 H 1.786460 0.000000 8 H 3.032268 2.138893 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.0555332 4.7074102 4.4466373 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6069746968 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002524 0.000524 -0.001391 Rot= 0.999999 0.000561 0.000489 0.000967 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134956494 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002526629 -0.001352857 0.001941347 2 8 0.002293733 0.001942362 -0.001323289 3 6 0.003238793 -0.000431342 -0.003858749 4 8 -0.003012314 -0.000156027 0.003232009 5 1 -0.000001302 -0.000001550 -0.000000613 6 1 -0.000000357 0.000000224 0.000001530 7 1 0.000000307 -0.000000693 0.000000414 8 1 0.000007770 -0.000000117 0.000007352 ------------------------------------------------------------------- Cartesian Forces: Max 0.003858749 RMS 0.001681742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005386409 RMS 0.001398884 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 158 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.32D-06 DEPred=-2.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 6.0077D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.03801 0.09909 0.10308 0.15345 Eigenvalues --- 0.16086 0.16761 0.19273 0.23034 0.27489 Eigenvalues --- 0.33539 0.34768 0.34792 0.34889 0.35945 Eigenvalues --- 0.40363 0.923161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.85605601D-03 Quartic linear search produced a step of 0.00595. Iteration 1 RMS(Cart)= 0.00021997 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00000 0.00000 0.00000 0.00000 2.70896 R2 2.05487 0.00000 0.00000 0.00000 0.00000 2.05488 R3 2.06138 -0.00000 -0.00000 -0.00000 -0.00000 2.06138 R4 2.06622 0.00000 -0.00000 0.00000 -0.00000 2.06622 R5 2.54700 0.00000 -0.00000 0.00000 -0.00000 2.54700 R6 2.25484 -0.00000 0.00000 -0.00000 -0.00000 2.25484 R7 2.08898 0.00000 -0.00000 -0.00000 -0.00000 2.08898 A1 1.86836 0.00000 0.00000 0.00002 0.00002 1.86838 A2 1.91037 -0.00000 -0.00000 -0.00002 -0.00002 1.91035 A3 1.94141 -0.00000 0.00000 0.00000 0.00000 1.94141 A4 1.91719 0.00000 -0.00000 -0.00000 -0.00000 1.91718 A5 1.91051 -0.00000 0.00000 0.00000 0.00000 1.91052 A6 1.91547 0.00000 0.00000 -0.00000 -0.00000 1.91547 A7 2.04261 0.00000 0.00001 -0.00000 0.00000 2.04262 A8 2.14756 0.00001 -0.00000 0.00001 0.00001 2.14757 A9 1.97327 0.00000 0.00000 0.00006 0.00007 1.97333 A10 2.16231 0.00001 0.00000 -0.00008 -0.00007 2.16224 D1 2.63490 -0.00000 -0.00006 -0.00041 -0.00047 2.63443 D2 -1.57119 0.00000 -0.00006 -0.00041 -0.00047 -1.57166 D3 0.54847 -0.00000 -0.00006 -0.00043 -0.00049 0.54798 D4 2.74017 0.00539 0.00000 0.00000 0.00000 2.74017 D5 -0.39246 0.00297 0.00004 -0.00002 0.00002 -0.39244 D6 -3.13165 -0.00268 0.00005 -0.00002 0.00002 -3.13163 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000450 0.001800 YES RMS Displacement 0.000220 0.001200 YES Predicted change in Energy=-2.107432D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3478 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.049 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4561 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2344 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8466 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4644 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7483 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0331 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0464 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.06 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8915 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 150.9685 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -90.0226 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 31.4249 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 157.0 -DE/DX = 0.0054 ! ! D5 D(1,2,3,8) -22.4862 -DE/DX = 0.003 ! ! D6 D(2,3,4,8) -179.4305 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410954 RMS(Int)= 0.00216950 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00216945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216945 Iteration 1 RMS(Cart)= 0.00146010 RMS(Int)= 0.00077093 Iteration 2 RMS(Cart)= 0.00051884 RMS(Int)= 0.00085468 Iteration 3 RMS(Cart)= 0.00018437 RMS(Int)= 0.00091894 Iteration 4 RMS(Cart)= 0.00006552 RMS(Int)= 0.00094510 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095478 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095826 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095950 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095995 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.022975 -0.086573 0.108552 2 8 0 0.438150 0.731760 1.209887 3 6 0 1.358853 0.212413 2.046062 4 8 0 2.055123 0.883502 2.745065 5 1 0 -1.000556 0.193584 -0.128771 6 1 0 0.667984 0.105202 -0.749996 7 1 0 0.059313 -1.148085 0.368137 8 1 0 1.399455 -0.891803 2.013564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433520 0.000000 3 C 2.372322 1.347815 0.000000 4 O 3.467258 2.234816 1.193213 0.000000 5 H 1.087394 2.037526 3.208904 4.251129 0.000000 6 H 1.090834 2.070396 2.882141 3.839969 1.782626 7 H 1.093395 2.094249 2.520951 3.709500 1.780538 8 H 2.484384 2.050844 1.105440 2.028965 3.395249 6 7 8 6 H 0.000000 7 H 1.786457 0.000000 8 H 3.027595 2.137543 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.2791363 4.7048457 4.4413027 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6005137602 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004807 0.001303 -0.001999 Rot= 0.999999 -0.000094 0.001019 0.000088 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135096873 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002385334 -0.001308440 0.001818728 2 8 0.002450018 0.001799307 -0.001357582 3 6 0.002486051 -0.000404797 -0.003041837 4 8 -0.002721702 -0.000136510 0.002818341 5 1 0.000006525 0.000010200 0.000019852 6 1 -0.000034488 -0.000010100 -0.000033129 7 1 -0.000006219 0.000028095 -0.000004725 8 1 0.000205150 0.000022245 -0.000219647 ------------------------------------------------------------------- Cartesian Forces: Max 0.003041837 RMS 0.001483995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004981773 RMS 0.001297139 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 159 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.03801 0.09909 0.10309 0.15346 Eigenvalues --- 0.16086 0.16760 0.19273 0.23033 0.27489 Eigenvalues --- 0.33538 0.34768 0.34792 0.34889 0.35945 Eigenvalues --- 0.40363 0.923161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.62584572D-06 EMin= 1.85610407D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00354455 RMS(Int)= 0.00001121 Iteration 2 RMS(Cart)= 0.00001358 RMS(Int)= 0.00000269 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000269 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 0.00000 0.00000 2.70896 R2 2.05488 -0.00001 0.00000 0.00005 0.00005 2.05493 R3 2.06138 0.00000 0.00000 -0.00003 -0.00003 2.06135 R4 2.06622 -0.00003 0.00000 -0.00011 -0.00011 2.06610 R5 2.54700 -0.00010 0.00000 -0.00034 -0.00034 2.54666 R6 2.25485 -0.00001 0.00000 0.00004 0.00004 2.25489 R7 2.08898 -0.00001 0.00000 -0.00004 -0.00004 2.08894 A1 1.86838 -0.00005 0.00000 0.00020 0.00020 1.86858 A2 1.91035 0.00008 0.00000 -0.00015 -0.00015 1.91020 A3 1.94141 -0.00000 0.00000 0.00002 0.00002 1.94143 A4 1.91718 -0.00002 0.00000 -0.00008 -0.00008 1.91710 A5 1.91052 -0.00000 0.00000 0.00001 0.00001 1.91053 A6 1.91547 -0.00000 0.00000 0.00000 0.00000 1.91547 A7 2.04262 0.00012 0.00000 0.00099 0.00099 2.04361 A8 2.14758 -0.00009 0.00000 -0.00030 -0.00031 2.14727 A9 1.97333 0.00004 0.00000 0.00013 0.00012 1.97345 A10 2.16227 0.00005 0.00000 0.00017 0.00016 2.16244 D1 2.63443 -0.00002 0.00000 -0.01017 -0.01017 2.62426 D2 -1.57166 -0.00003 0.00000 -0.01024 -0.01024 -1.58190 D3 0.54798 0.00001 0.00000 -0.01032 -0.01032 0.53766 D4 2.75762 0.00498 0.00000 0.00000 0.00000 2.75762 D5 -0.38282 0.00301 0.00000 0.00694 0.00694 -0.37588 D6 -3.14031 -0.00219 0.00000 0.00769 0.00769 -3.13262 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.006618 0.001800 NO RMS Displacement 0.003544 0.001200 NO Predicted change in Energy=-2.314985D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023671 -0.086382 0.107925 2 8 0 0.441652 0.733189 1.207277 3 6 0 1.357208 0.212229 2.047796 4 8 0 2.055414 0.882615 2.745578 5 1 0 -1.001203 0.191899 -0.125902 6 1 0 0.665212 0.106104 -0.753039 7 1 0 0.062774 -1.147652 0.367844 8 1 0 1.396569 -0.892003 2.015021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433520 0.000000 3 C 2.372886 1.347633 0.000000 4 O 3.467585 2.234485 1.193234 0.000000 5 H 1.087420 2.037693 3.207410 4.250340 0.000000 6 H 1.090818 2.070279 2.887005 3.843950 1.782582 7 H 1.093335 2.094221 2.519340 3.707589 1.780514 8 H 2.484128 2.050748 1.105420 2.029054 3.392301 6 7 8 6 H 0.000000 7 H 1.786397 0.000000 8 H 3.032039 2.134843 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.3141433 4.7042327 4.4407072 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6018636317 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002603 0.000529 -0.001456 Rot= 0.999999 0.000580 0.000500 0.000998 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135099200 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002432414 -0.001259057 0.001863403 2 8 0.002208416 0.001798339 -0.001290041 3 6 0.003123799 -0.000367611 -0.003648709 4 8 -0.002905702 -0.000169169 0.003066670 5 1 -0.000001391 -0.000001713 -0.000000586 6 1 -0.000000384 0.000000232 0.000001668 7 1 0.000000352 -0.000000832 0.000000428 8 1 0.000007324 -0.000000190 0.000007167 ------------------------------------------------------------------- Cartesian Forces: Max 0.003648709 RMS 0.001605097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152403 RMS 0.001338113 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 159 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.31D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.06D-02 DXNew= 8.4853D-01 6.1718D-02 Trust test= 1.01D+00 RLast= 2.06D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.03813 0.09912 0.10312 0.15345 Eigenvalues --- 0.16091 0.16773 0.19276 0.23033 0.27488 Eigenvalues --- 0.33537 0.34768 0.34793 0.34893 0.35945 Eigenvalues --- 0.40364 0.923141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83683309D-03 Quartic linear search produced a step of 0.00635. Iteration 1 RMS(Cart)= 0.00023920 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00000 0.00000 -0.00000 -0.00000 2.70896 R2 2.05493 0.00000 0.00000 0.00000 0.00000 2.05493 R3 2.06135 -0.00000 -0.00000 -0.00000 -0.00000 2.06135 R4 2.06610 0.00000 -0.00000 0.00000 -0.00000 2.06610 R5 2.54666 0.00000 -0.00000 0.00000 -0.00000 2.54666 R6 2.25489 -0.00000 0.00000 -0.00000 -0.00000 2.25488 R7 2.08894 0.00000 -0.00000 -0.00000 -0.00000 2.08894 A1 1.86858 0.00000 0.00000 0.00002 0.00002 1.86860 A2 1.91020 -0.00000 -0.00000 -0.00002 -0.00002 1.91017 A3 1.94143 -0.00000 0.00000 0.00000 0.00000 1.94144 A4 1.91710 0.00000 -0.00000 -0.00000 -0.00000 1.91710 A5 1.91053 -0.00000 0.00000 0.00000 0.00000 1.91053 A6 1.91547 0.00000 0.00000 -0.00000 -0.00000 1.91546 A7 2.04361 0.00000 0.00001 -0.00000 0.00000 2.04361 A8 2.14727 0.00001 -0.00000 0.00001 0.00001 2.14728 A9 1.97345 0.00000 0.00000 0.00006 0.00006 1.97351 A10 2.16244 0.00001 0.00000 -0.00007 -0.00007 2.16236 D1 2.62426 -0.00000 -0.00006 -0.00044 -0.00051 2.62375 D2 -1.58190 0.00000 -0.00006 -0.00045 -0.00051 -1.58241 D3 0.53766 -0.00000 -0.00007 -0.00047 -0.00053 0.53713 D4 2.75762 0.00515 0.00000 0.00000 0.00000 2.75762 D5 -0.37588 0.00284 0.00004 -0.00002 0.00002 -0.37585 D6 -3.13262 -0.00256 0.00005 -0.00002 0.00002 -3.13259 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000490 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.122131D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3476 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0617 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4463 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.236 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8417 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.465 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7482 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.09 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0297 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0701 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8984 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 150.359 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -90.636 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 30.8059 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 158.0 -DE/DX = 0.0052 ! ! D5 D(1,2,3,8) -21.5361 -DE/DX = 0.0028 ! ! D6 D(2,3,4,8) -179.4858 -DE/DX = -0.0026 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410887 RMS(Int)= 0.00216951 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00216946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216946 Iteration 1 RMS(Cart)= 0.00145988 RMS(Int)= 0.00077094 Iteration 2 RMS(Cart)= 0.00051876 RMS(Int)= 0.00085469 Iteration 3 RMS(Cart)= 0.00018435 RMS(Int)= 0.00091894 Iteration 4 RMS(Cart)= 0.00006551 RMS(Int)= 0.00094511 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095478 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095827 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095951 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095995 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023121 -0.086675 0.108114 2 8 0 0.445111 0.734584 1.204672 3 6 0 1.359760 0.212868 2.045708 4 8 0 2.049001 0.882079 2.753463 5 1 0 -1.001214 0.194101 -0.125098 6 1 0 0.664088 0.101527 -0.754223 7 1 0 0.059342 -1.147354 0.370848 8 1 0 1.402087 -0.891131 2.009018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433521 0.000000 3 C 2.372889 1.347633 0.000000 4 O 3.469950 2.234496 1.193237 0.000000 5 H 1.087421 2.037711 3.207328 4.250087 0.000000 6 H 1.090818 2.070261 2.887208 3.851118 1.782582 7 H 1.093335 2.094224 2.519216 3.708666 1.780518 8 H 2.482364 2.050787 1.105419 2.029032 3.392349 6 7 8 6 H 0.000000 7 H 1.786395 0.000000 8 H 3.027460 2.133592 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.5308230 4.7017821 4.4356123 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5957083062 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004795 0.001279 -0.002044 Rot= 0.999999 -0.000090 0.001021 0.000096 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135233188 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002286225 -0.001216339 0.001738710 2 8 0.002357724 0.001661498 -0.001321550 3 6 0.002363725 -0.000349756 -0.002837246 4 8 -0.002607702 -0.000146391 0.002655137 5 1 0.000006551 0.000010377 0.000020654 6 1 -0.000034550 -0.000010451 -0.000033455 7 1 -0.000006382 0.000027697 -0.000004777 8 1 0.000206857 0.000023365 -0.000217472 ------------------------------------------------------------------- Cartesian Forces: Max 0.002837246 RMS 0.001407133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004743729 RMS 0.001235440 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 160 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00184 0.03813 0.09912 0.10312 0.15345 Eigenvalues --- 0.16091 0.16772 0.19276 0.23032 0.27488 Eigenvalues --- 0.33537 0.34768 0.34793 0.34893 0.35945 Eigenvalues --- 0.40364 0.923141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.63481732D-06 EMin= 1.83688349D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00374421 RMS(Int)= 0.00001214 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 0.00000 0.00000 2.70896 R2 2.05493 -0.00001 0.00000 0.00005 0.00005 2.05498 R3 2.06135 0.00000 0.00000 -0.00003 -0.00003 2.06132 R4 2.06610 -0.00003 0.00000 -0.00011 -0.00011 2.06599 R5 2.54666 -0.00009 0.00000 -0.00033 -0.00033 2.54633 R6 2.25489 -0.00001 0.00000 0.00004 0.00004 2.25493 R7 2.08894 -0.00001 0.00000 -0.00004 -0.00004 2.08890 A1 1.86860 -0.00005 0.00000 0.00021 0.00021 1.86882 A2 1.91017 0.00008 0.00000 -0.00016 -0.00016 1.91001 A3 1.94144 -0.00000 0.00000 0.00003 0.00003 1.94147 A4 1.91710 -0.00002 0.00000 -0.00008 -0.00008 1.91702 A5 1.91053 -0.00000 0.00000 0.00001 0.00001 1.91054 A6 1.91546 -0.00000 0.00000 -0.00000 -0.00000 1.91546 A7 2.04361 0.00011 0.00000 0.00098 0.00098 2.04459 A8 2.14729 -0.00009 0.00000 -0.00029 -0.00030 2.14699 A9 1.97351 0.00004 0.00000 0.00012 0.00012 1.97362 A10 2.16239 0.00005 0.00000 0.00017 0.00016 2.16255 D1 2.62375 -0.00002 0.00000 -0.01065 -0.01065 2.61310 D2 -1.58241 -0.00003 0.00000 -0.01071 -0.01071 -1.59312 D3 0.53713 0.00001 0.00000 -0.01080 -0.01080 0.52633 D4 2.77507 0.00474 0.00000 0.00000 0.00000 2.77507 D5 -0.36623 0.00287 0.00000 0.00694 0.00694 -0.35929 D6 -3.14127 -0.00207 0.00000 0.00770 0.00770 -3.13358 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.006957 0.001800 NO RMS Displacement 0.003744 0.001200 NO Predicted change in Energy=-2.319374D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023859 -0.086472 0.107449 2 8 0 0.448777 0.736033 1.201940 3 6 0 1.358075 0.212668 2.047463 4 8 0 2.049329 0.881188 2.753942 5 1 0 -1.001882 0.192326 -0.122053 6 1 0 0.661162 0.102538 -0.757403 7 1 0 0.063024 -1.146918 0.370460 8 1 0 1.398955 -0.891363 2.010703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433521 0.000000 3 C 2.373451 1.347458 0.000000 4 O 3.470276 2.234176 1.193257 0.000000 5 H 1.087449 2.037888 3.205715 4.249207 0.000000 6 H 1.090802 2.070132 2.892246 3.855236 1.782540 7 H 1.093276 2.094199 2.517532 3.706697 1.780497 8 H 2.482159 2.050695 1.105398 2.029119 3.389254 6 7 8 6 H 0.000000 7 H 1.786332 0.000000 8 H 3.032257 2.130825 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.5655583 4.7011565 4.4350160 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5969071233 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002707 0.000539 -0.001541 Rot= 0.999999 0.000605 0.000515 0.001038 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135235521 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002336217 -0.001165529 0.001782723 2 8 0.002120867 0.001656444 -0.001254074 3 6 0.003004852 -0.000308166 -0.003438175 4 8 -0.002794934 -0.000179716 0.002900710 5 1 -0.000001888 -0.000002327 -0.000001120 6 1 -0.000000231 0.000000245 0.000002315 7 1 0.000000501 -0.000000884 0.000000684 8 1 0.000007049 -0.000000066 0.000006936 ------------------------------------------------------------------- Cartesian Forces: Max 0.003438175 RMS 0.001527694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004914701 RMS 0.001276383 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 160 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.32D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3888D-02 Trust test= 1.01D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.03819 0.09917 0.10316 0.15345 Eigenvalues --- 0.16100 0.16791 0.19280 0.23028 0.27488 Eigenvalues --- 0.33536 0.34768 0.34795 0.34898 0.35947 Eigenvalues --- 0.40366 0.923131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81779133D-03 Quartic linear search produced a step of 0.00683. Iteration 1 RMS(Cart)= 0.00023202 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00000 0.00000 -0.00000 -0.00000 2.70896 R2 2.05498 0.00000 0.00000 0.00000 0.00000 2.05498 R3 2.06132 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 R4 2.06599 0.00000 -0.00000 0.00000 -0.00000 2.06599 R5 2.54633 0.00000 -0.00000 0.00000 0.00000 2.54633 R6 2.25493 -0.00000 0.00000 -0.00000 -0.00000 2.25493 R7 2.08890 -0.00000 -0.00000 -0.00000 -0.00000 2.08890 A1 1.86882 0.00000 0.00000 0.00003 0.00003 1.86885 A2 1.91001 -0.00000 -0.00000 -0.00003 -0.00003 1.90998 A3 1.94147 -0.00000 0.00000 -0.00000 -0.00000 1.94147 A4 1.91702 0.00000 -0.00000 0.00000 0.00000 1.91702 A5 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A6 1.91546 0.00000 -0.00000 -0.00000 -0.00000 1.91546 A7 2.04459 0.00000 0.00001 0.00000 0.00001 2.04460 A8 2.14699 0.00001 -0.00000 0.00001 0.00001 2.14700 A9 1.97362 0.00000 0.00000 0.00006 0.00006 1.97368 A10 2.16255 0.00001 0.00000 -0.00007 -0.00007 2.16248 D1 2.61310 -0.00000 -0.00007 -0.00043 -0.00050 2.61260 D2 -1.59312 0.00000 -0.00007 -0.00042 -0.00050 -1.59361 D3 0.52633 -0.00000 -0.00007 -0.00045 -0.00052 0.52581 D4 2.77507 0.00491 0.00000 0.00000 0.00000 2.77507 D5 -0.35929 0.00271 0.00005 -0.00002 0.00003 -0.35926 D6 -3.13358 -0.00244 0.00005 -0.00002 0.00003 -3.13355 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000474 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-2.109201D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0874 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3475 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0753 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4355 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2379 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8369 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4657 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7479 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1463 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0133 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0801 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9052 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 149.7198 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -91.279 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 30.1564 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 159.0 -DE/DX = 0.0049 ! ! D5 D(1,2,3,8) -20.5858 -DE/DX = 0.0027 ! ! D6 D(2,3,4,8) -179.5408 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410822 RMS(Int)= 0.00216952 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00216946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216946 Iteration 1 RMS(Cart)= 0.00145966 RMS(Int)= 0.00077094 Iteration 2 RMS(Cart)= 0.00051869 RMS(Int)= 0.00085469 Iteration 3 RMS(Cart)= 0.00018432 RMS(Int)= 0.00091895 Iteration 4 RMS(Cart)= 0.00006550 RMS(Int)= 0.00094511 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095479 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095827 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095952 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095996 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023308 -0.086754 0.107644 2 8 0 0.452250 0.737391 1.199329 3 6 0 1.360640 0.213299 2.045379 4 8 0 2.042831 0.880612 2.761744 5 1 0 -1.001884 0.194563 -0.121249 6 1 0 0.660030 0.097970 -0.758559 7 1 0 0.059586 -1.146602 0.373465 8 1 0 1.404536 -0.890479 2.004747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433521 0.000000 3 C 2.373459 1.347458 0.000000 4 O 3.472537 2.234189 1.193260 0.000000 5 H 1.087451 2.037915 3.205643 4.248835 0.000000 6 H 1.090800 2.070111 2.892442 3.862279 1.782541 7 H 1.093277 2.094198 2.517413 3.707659 1.780501 8 H 2.480477 2.050733 1.105397 2.029094 3.389401 6 7 8 6 H 0.000000 7 H 1.786328 0.000000 8 H 3.027736 2.129689 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.7751528 4.6988080 4.4301509 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5909997089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004772 0.001251 -0.002080 Rot= 0.999999 -0.000089 0.001022 0.000098 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135363023 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002183408 -0.001126180 0.001656938 2 8 0.002262426 0.001527751 -0.001282015 3 6 0.002236590 -0.000300168 -0.002634420 4 8 -0.002489530 -0.000152820 0.002491934 5 1 0.000006856 0.000010842 0.000021872 6 1 -0.000034749 -0.000010809 -0.000034087 7 1 -0.000006607 0.000027166 -0.000004975 8 1 0.000208422 0.000024217 -0.000215246 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634420 RMS 0.001329707 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004502156 RMS 0.001172842 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 161 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00182 0.03820 0.09917 0.10316 0.15345 Eigenvalues --- 0.16100 0.16791 0.19280 0.23027 0.27488 Eigenvalues --- 0.33536 0.34768 0.34795 0.34898 0.35947 Eigenvalues --- 0.40367 0.923131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.64878748D-06 EMin= 1.81784467D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00396630 RMS(Int)= 0.00001322 Iteration 2 RMS(Cart)= 0.00001600 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 -0.00000 -0.00000 2.70896 R2 2.05498 -0.00001 0.00000 0.00005 0.00005 2.05504 R3 2.06131 0.00000 0.00000 -0.00003 -0.00003 2.06128 R4 2.06599 -0.00003 0.00000 -0.00011 -0.00011 2.06588 R5 2.54633 -0.00009 0.00000 -0.00032 -0.00032 2.54601 R6 2.25493 -0.00001 0.00000 0.00004 0.00004 2.25497 R7 2.08890 -0.00001 0.00000 -0.00004 -0.00004 2.08886 A1 1.86885 -0.00006 0.00000 0.00023 0.00023 1.86908 A2 1.90998 0.00008 0.00000 -0.00018 -0.00018 1.90980 A3 1.94147 -0.00000 0.00000 0.00003 0.00003 1.94150 A4 1.91702 -0.00002 0.00000 -0.00008 -0.00008 1.91694 A5 1.91054 -0.00000 0.00000 0.00001 0.00001 1.91055 A6 1.91546 -0.00000 0.00000 -0.00001 -0.00001 1.91545 A7 2.04460 0.00011 0.00000 0.00097 0.00097 2.04557 A8 2.14700 -0.00008 0.00000 -0.00028 -0.00029 2.14671 A9 1.97368 0.00004 0.00000 0.00012 0.00011 1.97379 A10 2.16250 0.00004 0.00000 0.00017 0.00016 2.16266 D1 2.61260 -0.00002 0.00000 -0.01117 -0.01117 2.60143 D2 -1.59361 -0.00003 0.00000 -0.01123 -0.01123 -1.60485 D3 0.52581 0.00001 0.00000 -0.01134 -0.01134 0.51446 D4 2.79253 0.00450 0.00000 0.00000 0.00000 2.79253 D5 -0.34964 0.00274 0.00000 0.00695 0.00695 -0.34269 D6 3.14096 -0.00195 0.00000 0.00770 0.00770 -3.13452 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.007414 0.001800 NO RMS Displacement 0.003966 0.001200 NO Predicted change in Energy=-2.326263D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024090 -0.086539 0.106938 2 8 0 0.456098 0.738860 1.196464 3 6 0 1.358910 0.213083 2.047158 4 8 0 2.043200 0.879715 2.762185 5 1 0 -1.002576 0.192687 -0.118009 6 1 0 0.656934 0.099100 -0.761886 7 1 0 0.063509 -1.146161 0.372972 8 1 0 1.401131 -0.890745 2.006679 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433521 0.000000 3 C 2.374020 1.347291 0.000000 4 O 3.472865 2.233879 1.193279 0.000000 5 H 1.087480 2.038106 3.203901 4.247856 0.000000 6 H 1.090784 2.069967 2.897670 3.866545 1.782502 7 H 1.093219 2.094176 2.515653 3.705630 1.780482 8 H 2.480323 2.050646 1.105377 2.029180 3.386138 6 7 8 6 H 0.000000 7 H 1.786262 0.000000 8 H 3.032915 2.126845 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.8096588 4.6981673 4.4295517 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5920410203 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002823 0.000550 -0.001633 Rot= 0.999999 0.000633 0.000531 0.001084 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135365363 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002236191 -0.001074198 0.001700445 2 8 0.002030277 0.001518903 -0.001214402 3 6 0.002881180 -0.000254660 -0.003229787 4 8 -0.002680118 -0.000186560 0.002734848 5 1 -0.000002051 -0.000002574 -0.000001157 6 1 -0.000000243 0.000000258 0.000002556 7 1 0.000000560 -0.000001046 0.000000733 8 1 0.000006586 -0.000000124 0.000006764 ------------------------------------------------------------------- Cartesian Forces: Max 0.003229787 RMS 0.001449781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004673650 RMS 0.001213782 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 161 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-06 DEPred=-2.33D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6308D-02 Trust test= 1.01D+00 RLast= 2.21D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.03829 0.09923 0.10321 0.15344 Eigenvalues --- 0.16108 0.16812 0.19286 0.23024 0.27487 Eigenvalues --- 0.33534 0.34768 0.34797 0.34903 0.35949 Eigenvalues --- 0.40369 0.923111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79607793D-03 Quartic linear search produced a step of 0.00741. Iteration 1 RMS(Cart)= 0.00025505 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00000 -0.00000 -0.00000 -0.00000 2.70896 R2 2.05504 0.00000 0.00000 0.00000 0.00000 2.05504 R3 2.06128 -0.00000 -0.00000 -0.00000 -0.00000 2.06128 R4 2.06588 0.00000 -0.00000 0.00000 0.00000 2.06588 R5 2.54601 0.00000 -0.00000 0.00000 0.00000 2.54601 R6 2.25497 -0.00000 0.00000 -0.00000 -0.00000 2.25497 R7 2.08886 0.00000 -0.00000 -0.00000 -0.00000 2.08886 A1 1.86908 0.00001 0.00000 0.00003 0.00004 1.86912 A2 1.90980 -0.00000 -0.00000 -0.00003 -0.00003 1.90976 A3 1.94150 -0.00000 0.00000 -0.00000 -0.00000 1.94150 A4 1.91694 0.00000 -0.00000 0.00000 0.00000 1.91694 A5 1.91055 -0.00000 0.00000 0.00000 0.00000 1.91055 A6 1.91545 0.00000 -0.00000 -0.00001 -0.00001 1.91544 A7 2.04557 0.00000 0.00001 0.00000 0.00001 2.04558 A8 2.14671 0.00000 -0.00000 0.00001 0.00001 2.14672 A9 1.97379 0.00000 0.00000 0.00005 0.00006 1.97384 A10 2.16266 0.00000 0.00000 -0.00007 -0.00007 2.16260 D1 2.60143 -0.00000 -0.00008 -0.00047 -0.00055 2.60088 D2 -1.60485 0.00000 -0.00008 -0.00046 -0.00054 -1.60539 D3 0.51446 -0.00000 -0.00008 -0.00049 -0.00057 0.51389 D4 2.79253 0.00467 0.00000 0.00000 0.00000 2.79253 D5 -0.34269 0.00258 0.00005 -0.00002 0.00003 -0.34266 D6 -3.13452 -0.00232 0.00006 -0.00002 0.00003 -3.13449 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000521 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-2.166654D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3473 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.0905 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4233 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2397 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8324 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4663 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2025 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9975 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0898 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9116 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 149.0512 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -91.9509 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 29.4766 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 160.0 -DE/DX = 0.0047 ! ! D5 D(1,2,3,8) -19.6346 -DE/DX = 0.0026 ! ! D6 D(2,3,4,8) -179.5949 -DE/DX = -0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410758 RMS(Int)= 0.00216952 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00216947 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216947 Iteration 1 RMS(Cart)= 0.00145945 RMS(Int)= 0.00077094 Iteration 2 RMS(Cart)= 0.00051861 RMS(Int)= 0.00085470 Iteration 3 RMS(Cart)= 0.00018429 RMS(Int)= 0.00091895 Iteration 4 RMS(Cart)= 0.00006549 RMS(Int)= 0.00094512 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095479 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095828 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095952 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095996 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023547 -0.086809 0.107137 2 8 0 0.459603 0.740189 1.193834 3 6 0 1.361484 0.213705 2.045080 4 8 0 2.036623 0.879097 2.769898 5 1 0 -1.002571 0.194946 -0.117177 6 1 0 0.655774 0.094557 -0.763037 7 1 0 0.060098 -1.145829 0.375968 8 1 0 1.406739 -0.889856 2.000797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433521 0.000000 3 C 2.374028 1.347291 0.000000 4 O 3.475018 2.233891 1.193282 0.000000 5 H 1.087483 2.038134 3.203820 4.247348 0.000000 6 H 1.090782 2.069943 2.897886 3.873484 1.782503 7 H 1.093219 2.094175 2.515526 3.706464 1.780487 8 H 2.478720 2.050683 1.105376 2.029153 3.386352 6 7 8 6 H 0.000000 7 H 1.786258 0.000000 8 H 3.028497 2.125802 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.0116706 4.6959318 4.4249252 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5864326343 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004763 0.001224 -0.002127 Rot= 0.999999 -0.000084 0.001025 0.000106 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135486291 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002078497 -0.001036891 0.001572797 2 8 0.002164957 0.001396919 -0.001239786 3 6 0.002105538 -0.000254860 -0.002432137 4 8 -0.002367401 -0.000156700 0.002328764 5 1 0.000006885 0.000010985 0.000022724 6 1 -0.000034835 -0.000011163 -0.000034341 7 1 -0.000006747 0.000026641 -0.000004993 8 1 0.000210099 0.000025069 -0.000213027 ------------------------------------------------------------------- Cartesian Forces: Max 0.002432137 RMS 0.001251739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004257417 RMS 0.001109439 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 162 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00180 0.03829 0.09923 0.10321 0.15345 Eigenvalues --- 0.16108 0.16812 0.19286 0.23022 0.27487 Eigenvalues --- 0.33534 0.34768 0.34797 0.34903 0.35949 Eigenvalues --- 0.40369 0.923111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.66833662D-06 EMin= 1.79613391D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00420240 RMS(Int)= 0.00001444 Iteration 2 RMS(Cart)= 0.00001748 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 -0.00000 -0.00000 2.70896 R2 2.05504 -0.00001 0.00000 0.00006 0.00006 2.05510 R3 2.06128 0.00001 0.00000 -0.00003 -0.00003 2.06125 R4 2.06588 -0.00003 0.00000 -0.00011 -0.00011 2.06578 R5 2.54601 -0.00008 0.00000 -0.00030 -0.00030 2.54571 R6 2.25498 -0.00001 0.00000 0.00003 0.00003 2.25501 R7 2.08886 -0.00001 0.00000 -0.00004 -0.00004 2.08882 A1 1.86912 -0.00006 0.00000 0.00026 0.00026 1.86938 A2 1.90976 0.00008 0.00000 -0.00021 -0.00021 1.90956 A3 1.94150 -0.00000 0.00000 0.00003 0.00003 1.94153 A4 1.91694 -0.00002 0.00000 -0.00008 -0.00008 1.91686 A5 1.91055 -0.00000 0.00000 0.00001 0.00001 1.91056 A6 1.91544 -0.00000 0.00000 -0.00001 -0.00001 1.91543 A7 2.04558 0.00010 0.00000 0.00097 0.00097 2.04655 A8 2.14673 -0.00008 0.00000 -0.00027 -0.00028 2.14645 A9 1.97385 0.00004 0.00000 0.00011 0.00011 1.97395 A10 2.16261 0.00004 0.00000 0.00017 0.00016 2.16277 D1 2.60088 -0.00002 0.00000 -0.01173 -0.01173 2.58916 D2 -1.60539 -0.00003 0.00000 -0.01178 -0.01178 -1.61717 D3 0.51389 0.00001 0.00000 -0.01192 -0.01192 0.50197 D4 2.80998 0.00426 0.00000 0.00000 0.00000 2.80998 D5 -0.33304 0.00261 0.00000 0.00697 0.00697 -0.32607 D6 3.14002 -0.00183 0.00000 0.00772 0.00772 -3.13545 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.007893 0.001800 NO RMS Displacement 0.004203 0.001200 NO Predicted change in Energy=-2.335945D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024375 -0.086581 0.106387 2 8 0 0.463645 0.741675 1.190827 3 6 0 1.359708 0.213474 2.046887 4 8 0 2.037038 0.878198 2.770301 5 1 0 -1.003287 0.192963 -0.113734 6 1 0 0.652499 0.095815 -0.766515 7 1 0 0.064274 -1.145385 0.375361 8 1 0 1.403046 -0.890159 2.002987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433519 0.000000 3 C 2.374592 1.347132 0.000000 4 O 3.475349 2.233594 1.193299 0.000000 5 H 1.087514 2.038346 3.201945 4.246267 0.000000 6 H 1.090764 2.069780 2.903312 3.877904 1.782467 7 H 1.093162 2.094153 2.513691 3.704378 1.780471 8 H 2.478621 2.050600 1.105355 2.029236 3.382913 6 7 8 6 H 0.000000 7 H 1.786187 0.000000 8 H 3.034074 2.122879 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.0460883 4.6952670 4.4243162 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5872824844 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002946 0.000561 -0.001728 Rot= 0.999999 0.000662 0.000547 0.001131 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135488642 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002133109 -0.000984713 0.001616390 2 8 0.001937028 0.001385436 -0.001171418 3 6 0.002753377 -0.000206654 -0.003023270 4 8 -0.002561490 -0.000190093 0.002569292 5 1 -0.000002114 -0.000002710 -0.000001028 6 1 -0.000000307 0.000000270 0.000002684 7 1 0.000000586 -0.000001268 0.000000725 8 1 0.000006029 -0.000000268 0.000006625 ------------------------------------------------------------------- Cartesian Forces: Max 0.003023270 RMS 0.001371419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004429643 RMS 0.001150412 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 162 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-06 DEPred=-2.34D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.8912D-02 Trust test= 1.01D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.03844 0.09928 0.10327 0.15344 Eigenvalues --- 0.16117 0.16834 0.19291 0.23020 0.27486 Eigenvalues --- 0.33532 0.34768 0.34799 0.34910 0.35951 Eigenvalues --- 0.40371 0.923091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.77050898D-03 Quartic linear search produced a step of 0.00805. Iteration 1 RMS(Cart)= 0.00029041 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00000 -0.00000 -0.00000 -0.00000 2.70896 R2 2.05510 0.00000 0.00000 0.00000 0.00000 2.05511 R3 2.06125 -0.00000 -0.00000 -0.00000 -0.00000 2.06124 R4 2.06578 0.00000 -0.00000 0.00000 0.00000 2.06578 R5 2.54571 0.00000 -0.00000 0.00000 0.00000 2.54571 R6 2.25501 -0.00000 0.00000 -0.00000 -0.00000 2.25500 R7 2.08882 0.00000 -0.00000 -0.00000 -0.00000 2.08882 A1 1.86938 0.00001 0.00000 0.00003 0.00004 1.86941 A2 1.90956 -0.00000 -0.00000 -0.00003 -0.00003 1.90952 A3 1.94153 -0.00000 0.00000 -0.00000 -0.00000 1.94153 A4 1.91686 0.00000 -0.00000 0.00000 0.00000 1.91686 A5 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A6 1.91543 0.00000 -0.00000 -0.00001 -0.00001 1.91542 A7 2.04655 0.00000 0.00001 0.00000 0.00001 2.04656 A8 2.14645 0.00000 -0.00000 0.00001 0.00001 2.14645 A9 1.97395 0.00000 0.00000 0.00005 0.00005 1.97401 A10 2.16277 0.00000 0.00000 -0.00006 -0.00006 2.16271 D1 2.58916 -0.00000 -0.00009 -0.00053 -0.00062 2.58854 D2 -1.61717 0.00000 -0.00009 -0.00053 -0.00062 -1.61779 D3 0.50197 -0.00000 -0.00010 -0.00055 -0.00065 0.50132 D4 2.80998 0.00443 0.00000 0.00000 0.00000 2.80998 D5 -0.32607 0.00244 0.00006 -0.00003 0.00003 -0.32604 D6 -3.13545 -0.00220 0.00006 -0.00003 0.00003 -3.13542 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-2.280003D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0875 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0908 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3471 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1075 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.4095 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2415 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8282 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4669 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.746 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2585 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9823 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0992 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9177 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 148.3479 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -92.657 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 28.7609 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 161.0 -DE/DX = 0.0044 ! ! D5 D(1,2,3,8) -18.6824 -DE/DX = 0.0024 ! ! D6 D(2,3,4,8) -179.648 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410696 RMS(Int)= 0.00216952 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00216947 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216947 Iteration 1 RMS(Cart)= 0.00145925 RMS(Int)= 0.00077095 Iteration 2 RMS(Cart)= 0.00051854 RMS(Int)= 0.00085470 Iteration 3 RMS(Cart)= 0.00018427 RMS(Int)= 0.00091895 Iteration 4 RMS(Cart)= 0.00006548 RMS(Int)= 0.00094512 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095480 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095828 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095952 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095997 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023842 -0.086839 0.106587 2 8 0 0.467190 0.742977 1.188171 3 6 0 1.362287 0.214084 2.044816 4 8 0 2.030383 0.877540 2.777921 5 1 0 -1.003274 0.195240 -0.112863 6 1 0 0.651302 0.091303 -0.767668 7 1 0 0.060903 -1.145036 0.378344 8 1 0 1.408665 -0.889269 1.997190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433519 0.000000 3 C 2.374599 1.347132 0.000000 4 O 3.477393 2.233603 1.193302 0.000000 5 H 1.087517 2.038375 3.201845 4.245614 0.000000 6 H 1.090763 2.069754 2.903557 3.884744 1.782469 7 H 1.093163 2.094154 2.513551 3.705082 1.780476 8 H 2.477096 2.050637 1.105354 2.029209 3.383183 6 7 8 6 H 0.000000 7 H 1.786183 0.000000 8 H 3.029779 2.121919 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.2401247 4.6931485 4.4199309 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5819897292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004759 0.001197 -0.002179 Rot= 0.999999 -0.000078 0.001028 0.000115 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135602917 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001971193 -0.000949076 0.001486666 2 8 0.002065258 0.001269727 -0.001194683 3 6 0.001970545 -0.000214190 -0.002231347 4 8 -0.002241490 -0.000157838 0.002166049 5 1 0.000006810 0.000010991 0.000023453 6 1 -0.000034886 -0.000011512 -0.000034421 7 1 -0.000006843 0.000026072 -0.000004936 8 1 0.000211799 0.000025827 -0.000210781 ------------------------------------------------------------------- Cartesian Forces: Max 0.002241490 RMS 0.001173386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004009889 RMS 0.001045333 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 163 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00177 0.03845 0.09928 0.10327 0.15345 Eigenvalues --- 0.16117 0.16833 0.19291 0.23019 0.27487 Eigenvalues --- 0.33532 0.34768 0.34799 0.34910 0.35951 Eigenvalues --- 0.40371 0.923091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69449523D-06 EMin= 1.77056731D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00447825 RMS(Int)= 0.00001593 Iteration 2 RMS(Cart)= 0.00001930 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 0.00005 0.00000 -0.00001 -0.00001 2.70895 R2 2.05511 -0.00001 0.00000 0.00006 0.00006 2.05517 R3 2.06124 0.00001 0.00000 -0.00004 -0.00004 2.06121 R4 2.06578 -0.00003 0.00000 -0.00011 -0.00011 2.06567 R5 2.54571 -0.00008 0.00000 -0.00029 -0.00029 2.54542 R6 2.25501 -0.00001 0.00000 0.00003 0.00003 2.25504 R7 2.08882 -0.00001 0.00000 -0.00004 -0.00004 2.08878 A1 1.86941 -0.00006 0.00000 0.00029 0.00029 1.86971 A2 1.90952 0.00008 0.00000 -0.00024 -0.00024 1.90929 A3 1.94153 -0.00000 0.00000 0.00003 0.00003 1.94156 A4 1.91686 -0.00002 0.00000 -0.00007 -0.00007 1.91679 A5 1.91056 -0.00000 0.00000 0.00001 0.00001 1.91057 A6 1.91542 -0.00000 0.00000 -0.00002 -0.00002 1.91540 A7 2.04656 0.00010 0.00000 0.00096 0.00096 2.04752 A8 2.14646 -0.00008 0.00000 -0.00026 -0.00027 2.14619 A9 1.97401 0.00004 0.00000 0.00011 0.00010 1.97411 A10 2.16272 0.00004 0.00000 0.00017 0.00016 2.16288 D1 2.58854 -0.00002 0.00000 -0.01237 -0.01237 2.57617 D2 -1.61779 -0.00003 0.00000 -0.01241 -0.01241 -1.63020 D3 0.50132 0.00001 0.00000 -0.01258 -0.01258 0.48874 D4 2.82743 0.00401 0.00000 0.00000 0.00000 2.82743 D5 -0.31642 0.00247 0.00000 0.00698 0.00698 -0.30944 D6 3.13909 -0.00171 0.00000 0.00774 0.00774 -3.13636 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.008447 0.001800 NO RMS Displacement 0.004478 0.001200 NO Predicted change in Energy=-2.348922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024723 -0.086597 0.105788 2 8 0 0.471456 0.744484 1.185002 3 6 0 1.360458 0.213838 2.046655 4 8 0 2.030850 0.876637 2.778282 5 1 0 -1.004017 0.193131 -0.109184 6 1 0 0.647820 0.092708 -0.771321 7 1 0 0.065373 -1.144588 0.377605 8 1 0 1.404634 -0.889613 1.999673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433516 0.000000 3 C 2.375166 1.346980 0.000000 4 O 3.477727 2.233319 1.193317 0.000000 5 H 1.087551 2.038610 3.199815 4.244415 0.000000 6 H 1.090743 2.069569 2.909212 3.889344 1.782436 7 H 1.093107 2.094132 2.511632 3.702931 1.780464 8 H 2.477052 2.050556 1.105333 2.029290 3.379528 6 7 8 6 H 0.000000 7 H 1.786107 0.000000 8 H 3.035808 2.118900 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.2744624 4.6924598 4.4193125 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5826577573 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003088 0.000573 -0.001838 Rot= 0.999999 0.000697 0.000567 0.001186 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135605283 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002028079 -0.000896497 0.001530256 2 8 0.001841761 0.001255438 -0.001125659 3 6 0.002622053 -0.000163431 -0.002818068 4 8 -0.002439269 -0.000190917 0.002404214 5 1 -0.000002432 -0.000003130 -0.000001234 6 1 -0.000000263 0.000000291 0.000003140 7 1 0.000000677 -0.000001455 0.000000859 8 1 0.000005551 -0.000000298 0.000006492 ------------------------------------------------------------------- Cartesian Forces: Max 0.002818068 RMS 0.001292672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004183094 RMS 0.001086383 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 163 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-06 DEPred=-2.35D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 8.4853D-01 7.1944D-02 Trust test= 1.01D+00 RLast= 2.40D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00174 0.03861 0.09934 0.10334 0.15344 Eigenvalues --- 0.16126 0.16860 0.19299 0.23016 0.27486 Eigenvalues --- 0.33531 0.34768 0.34800 0.34917 0.35953 Eigenvalues --- 0.40374 0.923081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.74224386D-03 Quartic linear search produced a step of 0.00877. Iteration 1 RMS(Cart)= 0.00031356 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00000 -0.00000 -0.00000 -0.00000 2.70895 R2 2.05517 0.00000 0.00000 0.00001 0.00001 2.05518 R3 2.06121 -0.00000 -0.00000 -0.00000 -0.00001 2.06120 R4 2.06567 0.00000 -0.00000 0.00000 0.00000 2.06567 R5 2.54542 0.00000 -0.00000 0.00000 0.00000 2.54543 R6 2.25504 -0.00000 0.00000 -0.00000 -0.00000 2.25504 R7 2.08878 0.00000 -0.00000 -0.00000 -0.00000 2.08877 A1 1.86971 0.00001 0.00000 0.00004 0.00004 1.86975 A2 1.90929 -0.00000 -0.00000 -0.00004 -0.00004 1.90925 A3 1.94156 -0.00000 0.00000 -0.00000 -0.00000 1.94156 A4 1.91679 0.00000 -0.00000 0.00000 0.00000 1.91679 A5 1.91057 -0.00000 0.00000 0.00000 0.00000 1.91058 A6 1.91540 0.00000 -0.00000 -0.00001 -0.00001 1.91539 A7 2.04752 0.00000 0.00001 0.00000 0.00001 2.04753 A8 2.14619 0.00000 -0.00000 0.00001 0.00001 2.14620 A9 1.97411 0.00001 0.00000 0.00005 0.00005 1.97416 A10 2.16288 -0.00000 0.00000 -0.00006 -0.00006 2.16282 D1 2.57617 -0.00000 -0.00011 -0.00057 -0.00067 2.57550 D2 -1.63020 0.00000 -0.00011 -0.00056 -0.00067 -1.63087 D3 0.48874 -0.00000 -0.00011 -0.00059 -0.00071 0.48804 D4 2.82743 0.00418 0.00000 0.00000 0.00000 2.82743 D5 -0.30944 0.00231 0.00006 -0.00003 0.00003 -0.30940 D6 -3.13636 -0.00208 0.00007 -0.00003 0.00004 -3.13632 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-2.418762D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.347 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1262 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.394 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2435 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8241 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4677 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7444 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3143 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9676 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1082 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9237 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 147.6037 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -93.4038 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 28.003 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 162.0 -DE/DX = 0.0042 ! ! D5 D(1,2,3,8) -17.7294 -DE/DX = 0.0023 ! ! D6 D(2,3,4,8) -179.7 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410635 RMS(Int)= 0.00216953 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00216948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216948 Iteration 1 RMS(Cart)= 0.00145904 RMS(Int)= 0.00077095 Iteration 2 RMS(Cart)= 0.00051847 RMS(Int)= 0.00085470 Iteration 3 RMS(Cart)= 0.00018424 RMS(Int)= 0.00091896 Iteration 4 RMS(Cart)= 0.00006547 RMS(Int)= 0.00094513 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095480 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095828 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095953 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095997 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024196 -0.086843 0.105992 2 8 0 0.475036 0.745751 1.182328 3 6 0 1.363046 0.214436 2.044592 4 8 0 2.024115 0.875947 2.785809 5 1 0 -1.003997 0.195434 -0.108284 6 1 0 0.646595 0.088224 -0.772466 7 1 0 0.062026 -1.144224 0.380578 8 1 0 1.410280 -0.888725 1.993952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433516 0.000000 3 C 2.375175 1.346981 0.000000 4 O 3.479664 2.233328 1.193320 0.000000 5 H 1.087554 2.038643 3.199707 4.243623 0.000000 6 H 1.090741 2.069540 2.909475 3.896074 1.782438 7 H 1.093107 2.094131 2.511484 3.703515 1.780470 8 H 2.475608 2.050592 1.105333 2.029261 3.379871 6 7 8 6 H 0.000000 7 H 1.786101 0.000000 8 H 3.031619 2.118029 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.4603015 4.6904518 4.4151631 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5776478405 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.21D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004750 0.001166 -0.002226 Rot= 0.999999 -0.000074 0.001031 0.000122 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135712840 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001861006 -0.000863502 0.001399029 2 8 0.001963151 0.001147096 -0.001146443 3 6 0.001831554 -0.000178654 -0.002033228 4 8 -0.002111998 -0.000155942 0.002004269 5 1 0.000006885 0.000011135 0.000024419 6 1 -0.000035016 -0.000011863 -0.000034635 7 1 -0.000006964 0.000025387 -0.000004943 8 1 0.000213394 0.000026341 -0.000208469 ------------------------------------------------------------------- Cartesian Forces: Max 0.002111998 RMS 0.001094810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003759977 RMS 0.000980635 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 164 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00174 0.03862 0.09934 0.10334 0.15344 Eigenvalues --- 0.16126 0.16860 0.19299 0.23014 0.27486 Eigenvalues --- 0.33531 0.34768 0.34800 0.34917 0.35953 Eigenvalues --- 0.40374 0.923081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72831364D-06 EMin= 1.74230480D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00480043 RMS(Int)= 0.00001777 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 0.00004 0.00000 -0.00001 -0.00001 2.70894 R2 2.05518 -0.00001 0.00000 0.00007 0.00007 2.05525 R3 2.06120 0.00001 0.00000 -0.00004 -0.00004 2.06116 R4 2.06567 -0.00003 0.00000 -0.00010 -0.00010 2.06557 R5 2.54543 -0.00007 0.00000 -0.00027 -0.00027 2.54515 R6 2.25505 -0.00001 0.00000 0.00003 0.00003 2.25507 R7 2.08878 -0.00001 0.00000 -0.00004 -0.00004 2.08874 A1 1.86975 -0.00006 0.00000 0.00032 0.00032 1.87007 A2 1.90925 0.00008 0.00000 -0.00027 -0.00027 1.90898 A3 1.94156 -0.00000 0.00000 0.00004 0.00004 1.94160 A4 1.91679 -0.00002 0.00000 -0.00007 -0.00007 1.91673 A5 1.91058 -0.00000 0.00000 0.00001 0.00001 1.91059 A6 1.91539 -0.00000 0.00000 -0.00003 -0.00003 1.91536 A7 2.04753 0.00009 0.00000 0.00096 0.00096 2.04850 A8 2.14620 -0.00008 0.00000 -0.00025 -0.00026 2.14594 A9 1.97416 0.00004 0.00000 0.00010 0.00010 1.97426 A10 2.16282 0.00003 0.00000 0.00017 0.00016 2.16298 D1 2.57550 -0.00003 0.00000 -0.01310 -0.01310 2.56239 D2 -1.63087 -0.00003 0.00000 -0.01315 -0.01315 -1.64402 D3 0.48804 0.00001 0.00000 -0.01334 -0.01334 0.47470 D4 2.84489 0.00376 0.00000 0.00000 0.00000 2.84489 D5 -0.29978 0.00233 0.00000 0.00700 0.00700 -0.29278 D6 3.13818 -0.00158 0.00000 0.00776 0.00776 -3.13724 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.009090 0.001800 NO RMS Displacement 0.004801 0.001200 NO Predicted change in Energy=-2.365721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025140 -0.086585 0.105137 2 8 0 0.479560 0.747284 1.178971 3 6 0 1.361157 0.214174 2.046468 4 8 0 2.024645 0.875039 2.786120 5 1 0 -1.004768 0.193178 -0.104329 6 1 0 0.642873 0.089799 -0.776319 7 1 0 0.066836 -1.143774 0.379685 8 1 0 1.405854 -0.889115 1.996767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433511 0.000000 3 C 2.375744 1.346837 0.000000 4 O 3.480001 2.233055 1.193334 0.000000 5 H 1.087591 2.038903 3.197494 4.242284 0.000000 6 H 1.090720 2.069328 2.915395 3.900881 1.782408 7 H 1.093053 2.094111 2.509473 3.701291 1.780462 8 H 2.475618 2.050515 1.105312 2.029340 3.375953 6 7 8 6 H 0.000000 7 H 1.786020 0.000000 8 H 3.038161 2.114893 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.4945596 4.6897402 4.4145363 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5781480792 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003253 0.000586 -0.001963 Rot= 0.999999 0.000736 0.000589 0.001250 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135715225 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001920749 -0.000810240 0.001442487 2 8 0.001744372 0.001129737 -0.001076943 3 6 0.002487228 -0.000125402 -0.002615217 4 8 -0.002313670 -0.000188811 0.002240079 5 1 -0.000002807 -0.000003610 -0.000001491 6 1 -0.000000199 0.000000320 0.000003679 7 1 0.000000781 -0.000001665 0.000001018 8 1 0.000005045 -0.000000328 0.000006389 ------------------------------------------------------------------- Cartesian Forces: Max 0.002615217 RMS 0.001213700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003934443 RMS 0.001021808 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 164 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-06 DEPred=-2.37D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.52D-02 DXNew= 8.4853D-01 7.5479D-02 Trust test= 1.01D+00 RLast= 2.52D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.03880 0.09941 0.10342 0.15344 Eigenvalues --- 0.16137 0.16892 0.19308 0.23011 0.27486 Eigenvalues --- 0.33529 0.34767 0.34802 0.34926 0.35956 Eigenvalues --- 0.40377 0.923071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.71097178D-03 Quartic linear search produced a step of 0.00961. Iteration 1 RMS(Cart)= 0.00033983 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70894 0.00000 -0.00000 -0.00000 -0.00000 2.70894 R2 2.05525 0.00000 0.00000 0.00001 0.00001 2.05526 R3 2.06116 -0.00000 -0.00000 -0.00001 -0.00001 2.06116 R4 2.06557 0.00000 -0.00000 0.00000 0.00000 2.06557 R5 2.54515 0.00000 -0.00000 0.00000 0.00000 2.54515 R6 2.25507 -0.00000 0.00000 -0.00000 -0.00000 2.25507 R7 2.08874 0.00000 -0.00000 -0.00000 -0.00000 2.08873 A1 1.87007 0.00001 0.00000 0.00005 0.00005 1.87012 A2 1.90898 -0.00000 -0.00000 -0.00004 -0.00004 1.90893 A3 1.94160 -0.00000 0.00000 -0.00000 -0.00000 1.94160 A4 1.91673 0.00000 -0.00000 0.00000 0.00000 1.91673 A5 1.91059 -0.00000 0.00000 0.00000 0.00000 1.91059 A6 1.91536 0.00000 -0.00000 -0.00001 -0.00001 1.91535 A7 2.04850 0.00000 0.00001 0.00001 0.00002 2.04851 A8 2.14594 0.00000 -0.00000 0.00001 0.00001 2.14595 A9 1.97426 0.00001 0.00000 0.00004 0.00005 1.97431 A10 2.16298 -0.00000 0.00000 -0.00006 -0.00005 2.16292 D1 2.56239 -0.00000 -0.00013 -0.00061 -0.00073 2.56166 D2 -1.64402 0.00000 -0.00013 -0.00060 -0.00073 -1.64475 D3 0.47470 -0.00000 -0.00013 -0.00064 -0.00077 0.47393 D4 2.84489 0.00393 0.00000 0.00000 0.00000 2.84489 D5 -0.29278 0.00217 0.00007 -0.00003 0.00004 -0.29274 D6 -3.13724 -0.00196 0.00007 -0.00003 0.00004 -3.13720 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-2.617000D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1472 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.3764 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2455 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8204 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4686 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7422 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3702 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9534 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1168 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9294 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 146.8143 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -94.1954 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 27.1982 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 163.0 -DE/DX = 0.0039 ! ! D5 D(1,2,3,8) -16.7751 -DE/DX = 0.0022 ! ! D6 D(2,3,4,8) -179.7507 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410576 RMS(Int)= 0.00216953 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00216948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216948 Iteration 1 RMS(Cart)= 0.00145885 RMS(Int)= 0.00077095 Iteration 2 RMS(Cart)= 0.00051841 RMS(Int)= 0.00085470 Iteration 3 RMS(Cart)= 0.00018422 RMS(Int)= 0.00091896 Iteration 4 RMS(Cart)= 0.00006547 RMS(Int)= 0.00094513 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095480 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095829 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095953 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095997 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024620 -0.086817 0.105343 2 8 0 0.483176 0.748515 1.176277 3 6 0 1.363753 0.214758 2.044413 4 8 0 2.017830 0.874321 2.793553 5 1 0 -1.004740 0.195506 -0.103398 6 1 0 0.641618 0.085346 -0.777458 7 1 0 0.063516 -1.143396 0.382644 8 1 0 1.411523 -0.888233 1.991127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433510 0.000000 3 C 2.375755 1.346838 0.000000 4 O 3.481831 2.233064 1.193336 0.000000 5 H 1.087595 2.038941 3.197377 4.241349 0.000000 6 H 1.090717 2.069294 2.915679 3.907501 1.782411 7 H 1.093054 2.094109 2.509317 3.701757 1.780468 8 H 2.474257 2.050550 1.105311 2.029309 3.376367 6 7 8 6 H 0.000000 7 H 1.786013 0.000000 8 H 3.034085 2.114107 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.6718940 4.6878420 4.4106220 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5734172342 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.19D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004743 0.001134 -0.002275 Rot= 0.999999 -0.000068 0.001034 0.000129 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135816008 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001748516 -0.000780055 0.001309862 2 8 0.001859001 0.001028927 -0.001095366 3 6 0.001688993 -0.000147843 -0.001837797 4 8 -0.001979161 -0.000151364 0.001843702 5 1 0.000006964 0.000011253 0.000025416 6 1 -0.000035158 -0.000012211 -0.000034794 7 1 -0.000007068 0.000024620 -0.000004927 8 1 0.000214945 0.000026673 -0.000206096 ------------------------------------------------------------------- Cartesian Forces: Max 0.001979161 RMS 0.001016135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003508123 RMS 0.000915465 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 165 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00171 0.03881 0.09941 0.10343 0.15344 Eigenvalues --- 0.16137 0.16892 0.19308 0.23010 0.27486 Eigenvalues --- 0.33529 0.34767 0.34802 0.34926 0.35956 Eigenvalues --- 0.40377 0.923071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.77103239D-06 EMin= 1.71103542D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00516358 RMS(Int)= 0.00001998 Iteration 2 RMS(Cart)= 0.00002424 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70894 0.00004 0.00000 -0.00001 -0.00001 2.70893 R2 2.05526 -0.00001 0.00000 0.00008 0.00008 2.05533 R3 2.06116 0.00001 0.00000 -0.00004 -0.00004 2.06111 R4 2.06557 -0.00003 0.00000 -0.00010 -0.00010 2.06547 R5 2.54515 -0.00007 0.00000 -0.00026 -0.00026 2.54490 R6 2.25508 -0.00001 0.00000 0.00002 0.00002 2.25510 R7 2.08873 -0.00001 0.00000 -0.00004 -0.00004 2.08870 A1 1.87012 -0.00006 0.00000 0.00036 0.00036 1.87048 A2 1.90893 0.00008 0.00000 -0.00031 -0.00031 1.90863 A3 1.94160 -0.00000 0.00000 0.00004 0.00004 1.94164 A4 1.91673 -0.00002 0.00000 -0.00006 -0.00006 1.91667 A5 1.91059 -0.00000 0.00000 0.00001 0.00001 1.91061 A6 1.91535 -0.00000 0.00000 -0.00004 -0.00004 1.91531 A7 2.04851 0.00009 0.00000 0.00096 0.00096 2.04947 A8 2.14595 -0.00007 0.00000 -0.00024 -0.00025 2.14570 A9 1.97431 0.00004 0.00000 0.00010 0.00009 1.97440 A10 2.16292 0.00003 0.00000 0.00016 0.00016 2.16307 D1 2.56166 -0.00003 0.00000 -0.01393 -0.01393 2.54773 D2 -1.64475 -0.00004 0.00000 -0.01396 -0.01396 -1.65871 D3 0.47393 0.00001 0.00000 -0.01420 -0.01420 0.45973 D4 2.86234 0.00351 0.00000 0.00000 0.00000 2.86234 D5 -0.28312 0.00219 0.00000 0.00702 0.00702 -0.27610 D6 3.13731 -0.00146 0.00000 0.00779 0.00779 -3.13809 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.009806 0.001800 NO RMS Displacement 0.005164 0.001200 NO Predicted change in Energy=-2.386970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025634 -0.086544 0.104427 2 8 0 0.487992 0.750073 1.172711 3 6 0 1.361795 0.214481 2.046332 4 8 0 2.018430 0.873410 2.793810 5 1 0 -1.005540 0.193085 -0.099134 6 1 0 0.637628 0.087111 -0.781532 7 1 0 0.068706 -1.142944 0.381576 8 1 0 1.406652 -0.888672 1.994310 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433504 0.000000 3 C 2.376328 1.346701 0.000000 4 O 3.482173 2.232804 1.193349 0.000000 5 H 1.087635 2.039231 3.194958 4.239854 0.000000 6 H 1.090694 2.069051 2.921892 3.912537 1.782385 7 H 1.093000 2.094090 2.507209 3.699457 1.780466 8 H 2.474324 2.050475 1.105290 2.029386 3.372148 6 7 8 6 H 0.000000 7 H 1.785925 0.000000 8 H 3.041192 2.110845 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.7061557 4.6871034 4.4099838 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5737403437 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003439 0.000599 -0.002101 Rot= 0.999999 0.000781 0.000614 0.001321 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135818416 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001810978 -0.000726478 0.001353450 2 8 0.001644861 0.001008992 -0.001025193 3 6 0.002349060 -0.000092801 -0.002415588 4 8 -0.002184957 -0.000183689 0.002077331 5 1 -0.000003101 -0.000004006 -0.000001614 6 1 -0.000000176 0.000000352 0.000004146 7 1 0.000000856 -0.000001936 0.000001132 8 1 0.000004434 -0.000000434 0.000006335 ------------------------------------------------------------------- Cartesian Forces: Max 0.002415588 RMS 0.001134659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684180 RMS 0.000956815 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 165 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-06 DEPred=-2.39D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 8.4853D-01 7.9480D-02 Trust test= 1.01D+00 RLast= 2.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.03904 0.09949 0.10352 0.15344 Eigenvalues --- 0.16148 0.16930 0.19319 0.23006 0.27485 Eigenvalues --- 0.33527 0.34767 0.34803 0.34935 0.35959 Eigenvalues --- 0.40380 0.923061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.67553731D-03 Quartic linear search produced a step of 0.01058. Iteration 1 RMS(Cart)= 0.00037850 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70893 0.00000 -0.00000 -0.00000 -0.00000 2.70893 R2 2.05533 0.00000 0.00000 0.00001 0.00001 2.05534 R3 2.06111 -0.00000 -0.00000 -0.00001 -0.00001 2.06111 R4 2.06547 0.00000 -0.00000 0.00000 0.00000 2.06547 R5 2.54490 0.00000 -0.00000 0.00000 0.00000 2.54490 R6 2.25510 -0.00000 0.00000 -0.00000 -0.00000 2.25510 R7 2.08870 0.00000 -0.00000 -0.00000 -0.00000 2.08869 A1 1.87048 0.00001 0.00000 0.00005 0.00006 1.87054 A2 1.90863 -0.00000 -0.00000 -0.00005 -0.00005 1.90858 A3 1.94164 -0.00000 0.00000 -0.00000 -0.00000 1.94163 A4 1.91667 0.00000 -0.00000 0.00000 0.00000 1.91667 A5 1.91061 -0.00000 0.00000 0.00000 0.00000 1.91061 A6 1.91531 0.00000 -0.00000 -0.00001 -0.00001 1.91530 A7 2.04947 0.00000 0.00001 0.00001 0.00002 2.04949 A8 2.14570 0.00000 -0.00000 0.00001 0.00001 2.14571 A9 1.97440 0.00001 0.00000 0.00004 0.00004 1.97445 A10 2.16307 -0.00000 0.00000 -0.00005 -0.00005 2.16302 D1 2.54773 -0.00000 -0.00015 -0.00067 -0.00082 2.54691 D2 -1.65871 0.00000 -0.00015 -0.00066 -0.00081 -1.65952 D3 0.45973 -0.00000 -0.00015 -0.00070 -0.00085 0.45888 D4 2.86234 0.00368 0.00000 0.00000 0.00000 2.86234 D5 -0.27610 0.00203 0.00007 -0.00003 0.00004 -0.27605 D6 -3.13809 -0.00183 0.00008 -0.00004 0.00005 -3.13805 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000820 0.001800 YES RMS Displacement 0.000378 0.001200 YES Predicted change in Energy=-2.901310D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0876 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,7) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3467 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1709 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.3563 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2476 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8169 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4696 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7394 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4262 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9398 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.125 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9349 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 145.9741 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -95.0371 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 26.3409 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 164.0 -DE/DX = 0.0037 ! ! D5 D(1,2,3,8) -15.8191 -DE/DX = 0.002 ! ! D6 D(2,3,4,8) -179.7995 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410518 RMS(Int)= 0.00216953 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216948 Iteration 1 RMS(Cart)= 0.00145865 RMS(Int)= 0.00077095 Iteration 2 RMS(Cart)= 0.00051834 RMS(Int)= 0.00085471 Iteration 3 RMS(Cart)= 0.00018420 RMS(Int)= 0.00091896 Iteration 4 RMS(Cart)= 0.00006546 RMS(Int)= 0.00094513 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095481 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095829 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095953 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095998 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025124 -0.086763 0.104634 2 8 0 0.491653 0.751268 1.169991 3 6 0 1.364398 0.215049 2.044286 4 8 0 2.011537 0.872669 2.801145 5 1 0 -1.005506 0.195437 -0.098159 6 1 0 0.636335 0.082697 -0.782673 7 1 0 0.065425 -1.142554 0.384515 8 1 0 1.412331 -0.887804 1.988761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433503 0.000000 3 C 2.376341 1.346702 0.000000 4 O 3.483894 2.232812 1.193351 0.000000 5 H 1.087639 2.039273 3.194824 4.238767 0.000000 6 H 1.090691 2.069013 2.922206 3.919054 1.782388 7 H 1.093001 2.094088 2.507041 3.699807 1.780473 8 H 2.473044 2.050509 1.105289 2.029354 3.372622 6 7 8 6 H 0.000000 7 H 1.785918 0.000000 8 H 3.037250 2.110133 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.8746220 4.6853188 4.4063072 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5693042714 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004742 0.001100 -0.002327 Rot= 0.999999 -0.000061 0.001037 0.000137 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135912386 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001634181 -0.000698772 0.001219235 2 8 0.001753124 0.000915269 -0.001041704 3 6 0.001543250 -0.000121415 -0.001645254 4 8 -0.001843236 -0.000144419 0.001684675 5 1 0.000006949 0.000011240 0.000026315 6 1 -0.000035270 -0.000012547 -0.000034775 7 1 -0.000007125 0.000023788 -0.000004837 8 1 0.000216490 0.000026857 -0.000203656 ------------------------------------------------------------------- Cartesian Forces: Max 0.001843236 RMS 0.000937519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003254813 RMS 0.000849954 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 166 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00168 0.03905 0.09949 0.10353 0.15344 Eigenvalues --- 0.16148 0.16929 0.19319 0.23005 0.27485 Eigenvalues --- 0.33527 0.34767 0.34803 0.34935 0.35959 Eigenvalues --- 0.40380 0.923061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.82422153D-06 EMin= 1.67560332D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00557553 RMS(Int)= 0.00002265 Iteration 2 RMS(Cart)= 0.00002753 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70893 0.00004 0.00000 -0.00002 -0.00002 2.70891 R2 2.05534 -0.00001 0.00000 0.00008 0.00008 2.05542 R3 2.06111 0.00001 0.00000 -0.00005 -0.00005 2.06106 R4 2.06547 -0.00002 0.00000 -0.00010 -0.00010 2.06538 R5 2.54490 -0.00007 0.00000 -0.00024 -0.00024 2.54466 R6 2.25511 -0.00001 0.00000 0.00002 0.00002 2.25513 R7 2.08869 -0.00001 0.00000 -0.00004 -0.00004 2.08865 A1 1.87054 -0.00006 0.00000 0.00041 0.00041 1.87095 A2 1.90858 0.00008 0.00000 -0.00035 -0.00035 1.90822 A3 1.94163 -0.00000 0.00000 0.00004 0.00004 1.94167 A4 1.91667 -0.00002 0.00000 -0.00006 -0.00006 1.91661 A5 1.91061 -0.00000 0.00000 0.00002 0.00002 1.91063 A6 1.91530 -0.00000 0.00000 -0.00005 -0.00005 1.91525 A7 2.04949 0.00009 0.00000 0.00096 0.00096 2.05046 A8 2.14571 -0.00007 0.00000 -0.00022 -0.00023 2.14548 A9 1.97445 0.00004 0.00000 0.00009 0.00008 1.97454 A10 2.16301 0.00003 0.00000 0.00016 0.00016 2.16317 D1 2.54691 -0.00003 0.00000 -0.01486 -0.01486 2.53205 D2 -1.65952 -0.00004 0.00000 -0.01489 -0.01489 -1.67441 D3 0.45888 0.00001 0.00000 -0.01516 -0.01516 0.44372 D4 2.87979 0.00325 0.00000 0.00000 0.00000 2.87979 D5 -0.26643 0.00205 0.00000 0.00705 0.00705 -0.25938 D6 3.13646 -0.00133 0.00000 0.00782 0.00782 -3.13891 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.010609 0.001800 NO RMS Displacement 0.005576 0.001200 NO Predicted change in Energy=-2.413452D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026217 -0.086472 0.103649 2 8 0 0.496798 0.752850 1.166191 3 6 0 1.362364 0.214757 2.046254 4 8 0 2.012217 0.871756 2.801340 5 1 0 -1.006334 0.192828 -0.093545 6 1 0 0.632040 0.084678 -0.786989 7 1 0 0.071040 -1.142102 0.383245 8 1 0 1.406954 -0.888296 1.992355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433494 0.000000 3 C 2.376919 1.346574 0.000000 4 O 3.484242 2.232565 1.193362 0.000000 5 H 1.087683 2.039600 3.192171 4.237093 0.000000 6 H 1.090665 2.068733 2.928747 3.924346 1.782367 7 H 1.092950 2.094068 2.504833 3.697429 1.780478 8 H 2.473170 2.050437 1.105269 2.029429 3.368051 6 7 8 6 H 0.000000 7 H 1.785821 0.000000 8 H 3.044983 2.106732 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.9089640 4.6845497 4.4056552 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5694445797 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003649 0.000612 -0.002256 Rot= 0.999998 0.000832 0.000643 0.001401 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135914823 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001699348 -0.000645187 0.001263195 2 8 0.001543603 0.000893207 -0.000970727 3 6 0.002208041 -0.000065250 -0.002219294 4 8 -0.002053429 -0.000175922 0.001916302 5 1 -0.000003456 -0.000004466 -0.000001797 6 1 -0.000000128 0.000000397 0.000004714 7 1 0.000000942 -0.000002235 0.000001277 8 1 0.000003776 -0.000000545 0.000006329 ------------------------------------------------------------------- Cartesian Forces: Max 0.002219294 RMS 0.001055686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003432851 RMS 0.000891545 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 166 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.41D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.80D-02 DXNew= 8.4853D-01 8.4036D-02 Trust test= 1.01D+00 RLast= 2.80D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.03933 0.09956 0.10364 0.15344 Eigenvalues --- 0.16160 0.16973 0.19333 0.23002 0.27485 Eigenvalues --- 0.33526 0.34767 0.34805 0.34946 0.35963 Eigenvalues --- 0.40383 0.923051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.63577613D-03 Quartic linear search produced a step of 0.01166. Iteration 1 RMS(Cart)= 0.00042054 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70891 0.00000 -0.00000 -0.00000 -0.00000 2.70891 R2 2.05542 0.00000 0.00000 0.00001 0.00001 2.05543 R3 2.06106 -0.00000 -0.00000 -0.00001 -0.00001 2.06105 R4 2.06538 0.00000 -0.00000 0.00000 0.00000 2.06538 R5 2.54466 0.00000 -0.00000 0.00000 0.00000 2.54466 R6 2.25513 -0.00000 0.00000 -0.00000 -0.00000 2.25512 R7 2.08865 0.00000 -0.00000 -0.00000 -0.00000 2.08865 A1 1.87095 0.00001 0.00000 0.00006 0.00006 1.87101 A2 1.90822 -0.00000 -0.00000 -0.00005 -0.00006 1.90817 A3 1.94167 -0.00000 0.00000 -0.00000 -0.00000 1.94167 A4 1.91661 0.00000 -0.00000 0.00000 0.00000 1.91662 A5 1.91063 -0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91525 0.00000 -0.00000 -0.00001 -0.00001 1.91524 A7 2.05046 0.00000 0.00001 0.00001 0.00002 2.05047 A8 2.14548 0.00000 -0.00000 0.00001 0.00001 2.14549 A9 1.97454 0.00001 0.00000 0.00004 0.00004 1.97458 A10 2.16317 -0.00000 0.00000 -0.00005 -0.00005 2.16312 D1 2.53205 -0.00000 -0.00017 -0.00073 -0.00091 2.53114 D2 -1.67441 0.00000 -0.00017 -0.00072 -0.00090 -1.67530 D3 0.44372 -0.00000 -0.00018 -0.00077 -0.00095 0.44277 D4 2.87979 0.00343 0.00000 0.00000 0.00000 2.87979 D5 -0.25938 0.00189 0.00008 -0.00004 0.00005 -0.25933 D6 -3.13891 -0.00171 0.00009 -0.00004 0.00005 -3.13886 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000922 0.001800 YES RMS Displacement 0.000421 0.001200 YES Predicted change in Energy=-3.270780D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0907 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3466 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.1977 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.3332 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2497 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8138 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4709 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7359 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4824 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9269 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1327 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9402 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 145.0758 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -95.9363 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 25.4231 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 165.0 -DE/DX = 0.0034 ! ! D5 D(1,2,3,8) -14.8613 -DE/DX = 0.0019 ! ! D6 D(2,3,4,8) -179.8463 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410461 RMS(Int)= 0.00216954 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216949 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216949 Iteration 1 RMS(Cart)= 0.00145847 RMS(Int)= 0.00077096 Iteration 2 RMS(Cart)= 0.00051828 RMS(Int)= 0.00085471 Iteration 3 RMS(Cart)= 0.00018418 RMS(Int)= 0.00091897 Iteration 4 RMS(Cart)= 0.00006545 RMS(Int)= 0.00094514 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095481 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095830 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095954 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095998 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025717 -0.086676 0.103856 2 8 0 0.500508 0.754007 1.163444 3 6 0 1.364972 0.215307 2.044220 4 8 0 2.005246 0.870997 2.808574 5 1 0 -1.006293 0.195205 -0.092523 6 1 0 0.630707 0.080306 -0.788133 7 1 0 0.067801 -1.141700 0.386160 8 1 0 1.412638 -0.887445 1.986902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433492 0.000000 3 C 2.376933 1.346575 0.000000 4 O 3.485853 2.232572 1.193364 0.000000 5 H 1.087688 2.039647 3.192017 4.235850 0.000000 6 H 1.090661 2.068690 2.929094 3.930757 1.782370 7 H 1.092951 2.094066 2.504652 3.697666 1.780486 8 H 2.471971 2.050470 1.105268 2.029396 3.368585 6 7 8 6 H 0.000000 7 H 1.785813 0.000000 8 H 3.041180 2.106088 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.0682662 4.6828783 4.4022158 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5653002056 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004742 0.001063 -0.002382 Rot= 0.999999 -0.000053 0.001041 0.000146 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136001953 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001517990 -0.000620119 0.001127488 2 8 0.001645602 0.000806654 -0.000985470 3 6 0.001394543 -0.000099373 -0.001456372 4 8 -0.001704513 -0.000135168 0.001527638 5 1 0.000006938 0.000011200 0.000027252 6 1 -0.000035395 -0.000012875 -0.000034690 7 1 -0.000007160 0.000022862 -0.000004719 8 1 0.000217975 0.000026819 -0.000201128 ------------------------------------------------------------------- Cartesian Forces: Max 0.001704513 RMS 0.000859159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003000587 RMS 0.000784252 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 167 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00164 0.03934 0.09956 0.10364 0.15344 Eigenvalues --- 0.16160 0.16972 0.19333 0.23001 0.27485 Eigenvalues --- 0.33526 0.34767 0.34805 0.34946 0.35963 Eigenvalues --- 0.40383 0.923051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.88968044D-06 EMin= 1.63584420D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00604722 RMS(Int)= 0.00002594 Iteration 2 RMS(Cart)= 0.00003157 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70891 0.00004 0.00000 -0.00002 -0.00002 2.70888 R2 2.05543 -0.00001 0.00000 0.00009 0.00009 2.05552 R3 2.06105 0.00001 0.00000 -0.00006 -0.00006 2.06100 R4 2.06538 -0.00002 0.00000 -0.00009 -0.00009 2.06528 R5 2.54466 -0.00006 0.00000 -0.00023 -0.00023 2.54443 R6 2.25513 -0.00001 0.00000 0.00002 0.00002 2.25515 R7 2.08865 -0.00001 0.00000 -0.00004 -0.00004 2.08861 A1 1.87101 -0.00006 0.00000 0.00047 0.00047 1.87148 A2 1.90817 0.00008 0.00000 -0.00041 -0.00041 1.90776 A3 1.94167 -0.00000 0.00000 0.00004 0.00004 1.94171 A4 1.91662 -0.00001 0.00000 -0.00005 -0.00005 1.91657 A5 1.91063 -0.00000 0.00000 0.00002 0.00002 1.91065 A6 1.91524 -0.00000 0.00000 -0.00006 -0.00006 1.91518 A7 2.05047 0.00008 0.00000 0.00097 0.00097 2.05144 A8 2.14549 -0.00006 0.00000 -0.00021 -0.00022 2.14527 A9 1.97459 0.00003 0.00000 0.00008 0.00008 1.97466 A10 2.16310 0.00003 0.00000 0.00016 0.00016 2.16326 D1 2.53114 -0.00003 0.00000 -0.01592 -0.01592 2.51522 D2 -1.67530 -0.00004 0.00000 -0.01594 -0.01594 -1.69124 D3 0.44277 0.00001 0.00000 -0.01626 -0.01626 0.42650 D4 2.89725 0.00300 0.00000 0.00000 0.00000 2.89725 D5 -0.24971 0.00191 0.00000 0.00709 0.00709 -0.24262 D6 3.13565 -0.00121 0.00000 0.00786 0.00786 -3.13968 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.011520 0.001800 NO RMS Displacement 0.006048 0.001200 NO Predicted change in Energy=-2.446065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026899 -0.086368 0.102795 2 8 0 0.506030 0.755613 1.159378 3 6 0 1.362852 0.215001 2.046244 4 8 0 2.006018 0.870085 2.808701 5 1 0 -1.007148 0.192382 -0.087508 6 1 0 0.626067 0.082532 -0.792721 7 1 0 0.073897 -1.141251 0.384655 8 1 0 1.406682 -0.887993 1.990957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433480 0.000000 3 C 2.377518 1.346454 0.000000 4 O 3.486208 2.232339 1.193373 0.000000 5 H 1.087736 2.040014 3.189092 4.233967 0.000000 6 H 1.090632 2.068366 2.936005 3.936337 1.782354 7 H 1.092901 2.094046 2.502340 3.695208 1.780499 8 H 2.472157 2.050399 1.105247 2.029469 3.363599 6 7 8 6 H 0.000000 7 H 1.785707 0.000000 8 H 3.049613 2.102537 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.1027284 4.6820777 4.4015495 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5652635315 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003888 0.000623 -0.002430 Rot= 0.999998 0.000891 0.000675 0.001491 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136004425 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001586205 -0.000566609 0.001171939 2 8 0.001440866 0.000782662 -0.000913753 3 6 0.002064573 -0.000042529 -0.002026767 4 8 -0.001919418 -0.000165767 0.001757396 5 1 -0.000003908 -0.000005023 -0.000002086 6 1 -0.000000040 0.000000461 0.000005428 7 1 0.000001051 -0.000002550 0.000001471 8 1 0.000003081 -0.000000645 0.000006373 ------------------------------------------------------------------- Cartesian Forces: Max 0.002064573 RMS 0.000976951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003181062 RMS 0.000826156 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 167 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.47D-06 DEPred=-2.45D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.98D-02 DXNew= 8.4853D-01 8.9265D-02 Trust test= 1.01D+00 RLast= 2.98D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.03967 0.09965 0.10378 0.15344 Eigenvalues --- 0.16172 0.17025 0.19349 0.22998 0.27485 Eigenvalues --- 0.33524 0.34766 0.34806 0.34959 0.35968 Eigenvalues --- 0.40387 0.923041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.59183543D-03 Quartic linear search produced a step of 0.01286. Iteration 1 RMS(Cart)= 0.00046380 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70888 0.00000 -0.00000 -0.00000 -0.00000 2.70888 R2 2.05552 0.00000 0.00000 0.00001 0.00001 2.05553 R3 2.06100 -0.00000 -0.00000 -0.00001 -0.00001 2.06099 R4 2.06528 0.00000 -0.00000 0.00000 0.00000 2.06529 R5 2.54443 0.00000 -0.00000 0.00000 0.00000 2.54443 R6 2.25515 -0.00000 0.00000 -0.00000 -0.00000 2.25514 R7 2.08861 0.00000 -0.00000 -0.00000 -0.00000 2.08861 A1 1.87148 0.00001 0.00001 0.00007 0.00007 1.87155 A2 1.90776 -0.00001 -0.00001 -0.00006 -0.00006 1.90770 A3 1.94171 -0.00000 0.00000 -0.00001 -0.00000 1.94171 A4 1.91657 0.00000 -0.00000 0.00001 0.00000 1.91657 A5 1.91065 -0.00000 0.00000 0.00001 0.00001 1.91066 A6 1.91518 0.00000 -0.00000 -0.00001 -0.00001 1.91517 A7 2.05144 0.00000 0.00001 0.00001 0.00002 2.05146 A8 2.14527 0.00000 -0.00000 0.00001 0.00001 2.14527 A9 1.97466 0.00001 0.00000 0.00003 0.00004 1.97470 A10 2.16326 -0.00001 0.00000 -0.00005 -0.00004 2.16321 D1 2.51522 -0.00000 -0.00020 -0.00080 -0.00100 2.51422 D2 -1.69124 0.00000 -0.00020 -0.00079 -0.00099 -1.69223 D3 0.42650 -0.00000 -0.00021 -0.00084 -0.00105 0.42545 D4 2.89725 0.00318 0.00000 0.00000 0.00000 2.89725 D5 -0.24262 0.00175 0.00009 -0.00004 0.00005 -0.24257 D6 -3.13968 -0.00158 0.00010 -0.00004 0.00006 -3.13963 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-3.730454D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0877 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3465 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2281 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.3067 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2519 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8111 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4724 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7316 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.539 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9147 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1398 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9454 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 144.1117 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -96.9009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 24.4369 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 166.0 -DE/DX = 0.0032 ! ! D5 D(1,2,3,8) -13.9013 -DE/DX = 0.0018 ! ! D6 D(2,3,4,8) -179.8906 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410405 RMS(Int)= 0.00216955 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216949 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216949 Iteration 1 RMS(Cart)= 0.00145829 RMS(Int)= 0.00077096 Iteration 2 RMS(Cart)= 0.00051822 RMS(Int)= 0.00085472 Iteration 3 RMS(Cart)= 0.00018416 RMS(Int)= 0.00091898 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094515 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095482 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095830 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095955 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095999 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026409 -0.086558 0.103003 2 8 0 0.509790 0.756726 1.156604 3 6 0 1.365467 0.215529 2.044221 4 8 0 1.998968 0.869317 2.815831 5 1 0 -1.007100 0.194786 -0.086436 6 1 0 0.624693 0.078205 -0.793868 7 1 0 0.070700 -1.140841 0.387544 8 1 0 1.412370 -0.887165 1.985602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433478 0.000000 3 C 2.377532 1.346455 0.000000 4 O 3.487710 2.232345 1.193375 0.000000 5 H 1.087741 2.040068 3.188919 4.232563 0.000000 6 H 1.090627 2.068317 2.936384 3.942641 1.782357 7 H 1.092903 2.094042 2.502147 3.695339 1.780507 8 H 2.471041 2.050431 1.105247 2.029435 3.364193 6 7 8 6 H 0.000000 7 H 1.785698 0.000000 8 H 3.045953 2.101957 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.2525913 4.6805184 4.3983461 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5614034392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004743 0.001023 -0.002436 Rot= 0.999999 -0.000045 0.001044 0.000154 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136084705 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001400147 -0.000544438 0.001034897 2 8 0.001536634 0.000703449 -0.000926806 3 6 0.001243215 -0.000081502 -0.001271740 4 8 -0.001563323 -0.000123833 0.001373030 5 1 0.000006961 0.000011160 0.000028264 6 1 -0.000035543 -0.000013193 -0.000034563 7 1 -0.000007177 0.000021829 -0.000004583 8 1 0.000219379 0.000026528 -0.000198500 ------------------------------------------------------------------- Cartesian Forces: Max 0.001563323 RMS 0.000781274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746052 RMS 0.000718530 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 168 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00159 0.03968 0.09965 0.10379 0.15344 Eigenvalues --- 0.16172 0.17024 0.19349 0.22997 0.27485 Eigenvalues --- 0.33524 0.34766 0.34806 0.34959 0.35968 Eigenvalues --- 0.40387 0.923041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.96938274D-06 EMin= 1.59190533D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00658253 RMS(Int)= 0.00002997 Iteration 2 RMS(Cart)= 0.00003653 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70888 0.00004 0.00000 -0.00003 -0.00003 2.70885 R2 2.05553 -0.00001 0.00000 0.00010 0.00010 2.05563 R3 2.06099 0.00001 0.00000 -0.00006 -0.00006 2.06092 R4 2.06529 -0.00002 0.00000 -0.00009 -0.00009 2.06520 R5 2.54443 -0.00006 0.00000 -0.00021 -0.00021 2.54422 R6 2.25515 -0.00001 0.00000 0.00001 0.00001 2.25516 R7 2.08861 -0.00001 0.00000 -0.00004 -0.00004 2.08858 A1 1.87155 -0.00007 0.00000 0.00053 0.00053 1.87209 A2 1.90770 0.00008 0.00000 -0.00047 -0.00047 1.90723 A3 1.94171 -0.00000 0.00000 0.00004 0.00004 1.94175 A4 1.91657 -0.00001 0.00000 -0.00005 -0.00005 1.91653 A5 1.91066 -0.00000 0.00000 0.00003 0.00003 1.91069 A6 1.91516 -0.00000 0.00000 -0.00008 -0.00008 1.91509 A7 2.05146 0.00008 0.00000 0.00097 0.00097 2.05244 A8 2.14527 -0.00006 0.00000 -0.00020 -0.00021 2.14506 A9 1.97471 0.00003 0.00000 0.00007 0.00007 1.97478 A10 2.16319 0.00002 0.00000 0.00016 0.00016 2.16334 D1 2.51422 -0.00003 0.00000 -0.01712 -0.01711 2.49711 D2 -1.69223 -0.00004 0.00000 -0.01712 -0.01712 -1.70935 D3 0.42545 0.00001 0.00000 -0.01751 -0.01751 0.40795 D4 2.91470 0.00275 0.00000 0.00000 0.00000 2.91470 D5 -0.23295 0.00177 0.00000 0.00713 0.00713 -0.22582 D6 3.13488 -0.00108 0.00000 0.00790 0.00790 -3.14040 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012541 0.001800 NO RMS Displacement 0.006584 0.001200 NO Predicted change in Energy=-2.485799D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027693 -0.086232 0.101856 2 8 0 0.515739 0.758352 1.152239 3 6 0 1.363248 0.215210 2.046310 4 8 0 1.999845 0.868407 2.815880 5 1 0 -1.007979 0.191722 -0.080964 6 1 0 0.619659 0.080708 -0.798757 7 1 0 0.077336 -1.140397 0.385764 8 1 0 1.405755 -0.887771 1.990172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433463 0.000000 3 C 2.378124 1.346342 0.000000 4 O 3.488072 2.232125 1.193382 0.000000 5 H 1.087795 2.040484 3.185681 4.230438 0.000000 6 H 1.090594 2.067942 2.943708 3.948542 1.782346 7 H 1.092856 2.094022 2.499730 3.692803 1.780529 8 H 2.471287 2.050362 1.105227 2.029507 3.358723 6 7 8 6 H 0.000000 7 H 1.785582 0.000000 8 H 3.055164 2.098247 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.2872184 4.6796849 4.3976647 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5611925168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004159 0.000633 -0.002625 Rot= 0.999998 0.000957 0.000711 0.001593 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136087221 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001471642 -0.000491257 0.001080073 2 8 0.001336800 0.000677932 -0.000854356 3 6 0.001918991 -0.000024592 -0.001838785 4 8 -0.001783297 -0.000153366 0.001601107 5 1 -0.000004376 -0.000005589 -0.000002381 6 1 0.000000057 0.000000546 0.000006197 7 1 0.000001159 -0.000002900 0.000001674 8 1 0.000002308 -0.000000775 0.000006472 ------------------------------------------------------------------- Cartesian Forces: Max 0.001918991 RMS 0.000898652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002929492 RMS 0.000760825 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 168 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.52D-06 DEPred=-2.49D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.17D-02 DXNew= 8.4853D-01 9.5220D-02 Trust test= 1.01D+00 RLast= 3.17D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00154 0.04006 0.09973 0.10395 0.15344 Eigenvalues --- 0.16185 0.17085 0.19370 0.22995 0.27486 Eigenvalues --- 0.33523 0.34766 0.34807 0.34973 0.35973 Eigenvalues --- 0.40390 0.923031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.54357896D-03 Quartic linear search produced a step of 0.01417. Iteration 1 RMS(Cart)= 0.00051254 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70885 0.00000 -0.00000 -0.00000 -0.00000 2.70885 R2 2.05563 0.00000 0.00000 0.00001 0.00001 2.05564 R3 2.06092 -0.00000 -0.00000 -0.00001 -0.00001 2.06091 R4 2.06520 0.00000 -0.00000 0.00000 0.00000 2.06520 R5 2.54422 0.00001 -0.00000 0.00001 0.00000 2.54422 R6 2.25516 -0.00000 0.00000 -0.00000 -0.00000 2.25516 R7 2.08858 0.00000 -0.00000 -0.00000 -0.00000 2.08857 A1 1.87209 0.00001 0.00001 0.00007 0.00008 1.87217 A2 1.90723 -0.00001 -0.00001 -0.00006 -0.00007 1.90716 A3 1.94175 -0.00000 0.00000 -0.00001 -0.00001 1.94175 A4 1.91653 0.00000 -0.00000 0.00001 0.00001 1.91653 A5 1.91069 -0.00000 0.00000 0.00001 0.00001 1.91069 A6 1.91509 0.00000 -0.00000 -0.00001 -0.00001 1.91507 A7 2.05244 0.00000 0.00001 0.00001 0.00002 2.05246 A8 2.14506 0.00000 -0.00000 0.00001 0.00001 2.14507 A9 1.97478 0.00000 0.00000 0.00003 0.00003 1.97481 A10 2.16334 -0.00001 0.00000 -0.00004 -0.00004 2.16330 D1 2.49711 -0.00000 -0.00024 -0.00087 -0.00111 2.49600 D2 -1.70935 0.00000 -0.00024 -0.00085 -0.00110 -1.71045 D3 0.40795 -0.00000 -0.00025 -0.00092 -0.00116 0.40678 D4 2.91470 0.00293 0.00000 0.00000 0.00000 2.91470 D5 -0.22582 0.00161 0.00010 -0.00004 0.00006 -0.22576 D6 -3.14040 -0.00146 0.00011 -0.00005 0.00006 -3.14034 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000513 0.001200 YES Predicted change in Energy=-4.291483D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0878 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3463 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.2627 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.2762 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2542 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8088 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4743 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.596 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9032 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1463 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9505 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 143.0736 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -97.9386 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 23.3736 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 167.0 -DE/DX = 0.0029 ! ! D5 D(1,2,3,8) -12.9386 -DE/DX = 0.0016 ! ! D6 D(2,3,4,8) -179.9319 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410351 RMS(Int)= 0.00216955 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216950 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216950 Iteration 1 RMS(Cart)= 0.00145812 RMS(Int)= 0.00077097 Iteration 2 RMS(Cart)= 0.00051816 RMS(Int)= 0.00085473 Iteration 3 RMS(Cart)= 0.00018414 RMS(Int)= 0.00091898 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094516 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095483 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095831 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095956 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096000 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027214 -0.086407 0.102064 2 8 0 0.519554 0.759420 1.149436 3 6 0 1.365868 0.215715 2.044299 4 8 0 1.992715 0.867638 2.822903 5 1 0 -1.007922 0.194154 -0.079837 6 1 0 0.618242 0.076433 -0.799908 7 1 0 0.074184 -1.139980 0.388621 8 1 0 1.411441 -0.886974 1.984922 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433461 0.000000 3 C 2.378140 1.346344 0.000000 4 O 3.489465 2.232131 1.193384 0.000000 5 H 1.087801 2.040545 3.185483 4.228866 0.000000 6 H 1.090589 2.067886 2.944123 3.954737 1.782350 7 H 1.092857 2.094018 2.499525 3.692834 1.780539 8 H 2.470253 2.050393 1.105226 2.029471 3.359373 6 7 8 6 H 0.000000 7 H 1.785571 0.000000 8 H 3.051655 2.097724 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.4273354 4.6782393 4.3946980 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5576204694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004747 0.000979 -0.002493 Rot= 0.999999 -0.000035 0.001049 0.000163 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136160659 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001281079 -0.000471956 0.000941687 2 8 0.001426552 0.000605858 -0.000865991 3 6 0.001089718 -0.000067354 -0.001091762 4 8 -0.001420038 -0.000110815 0.001221278 5 1 0.000006973 0.000011072 0.000029288 6 1 -0.000035692 -0.000013493 -0.000034332 7 1 -0.000007158 0.000020701 -0.000004399 8 1 0.000220724 0.000025988 -0.000195769 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426552 RMS 0.000704121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002491885 RMS 0.000652979 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 169 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00154 0.04007 0.09973 0.10396 0.15344 Eigenvalues --- 0.16185 0.17084 0.19370 0.22994 0.27486 Eigenvalues --- 0.33522 0.34766 0.34807 0.34973 0.35973 Eigenvalues --- 0.40390 0.923031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.06546429D-06 EMin= 1.54365020D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00718470 RMS(Int)= 0.00003489 Iteration 2 RMS(Cart)= 0.00004260 RMS(Int)= 0.00000289 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000289 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70885 0.00004 0.00000 -0.00004 -0.00004 2.70881 R2 2.05565 -0.00001 0.00000 0.00011 0.00011 2.05576 R3 2.06091 0.00001 0.00000 -0.00007 -0.00007 2.06084 R4 2.06520 -0.00002 0.00000 -0.00009 -0.00009 2.06512 R5 2.54422 -0.00005 0.00000 -0.00020 -0.00020 2.54402 R6 2.25517 -0.00001 0.00000 0.00001 0.00001 2.25518 R7 2.08858 -0.00001 0.00000 -0.00004 -0.00004 2.08854 A1 1.87217 -0.00007 0.00000 0.00061 0.00061 1.87278 A2 1.90716 0.00009 0.00000 -0.00054 -0.00054 1.90662 A3 1.94175 -0.00000 0.00000 0.00004 0.00004 1.94179 A4 1.91653 -0.00001 0.00000 -0.00004 -0.00004 1.91649 A5 1.91069 -0.00000 0.00000 0.00003 0.00003 1.91073 A6 1.91507 -0.00000 0.00000 -0.00009 -0.00009 1.91498 A7 2.05246 0.00007 0.00000 0.00098 0.00098 2.05344 A8 2.14507 -0.00006 0.00000 -0.00018 -0.00019 2.14488 A9 1.97482 0.00003 0.00000 0.00006 0.00006 1.97488 A10 2.16327 0.00002 0.00000 0.00016 0.00016 2.16343 D1 2.49600 -0.00003 0.00000 -0.01845 -0.01845 2.47754 D2 -1.71045 -0.00004 0.00000 -0.01845 -0.01845 -1.72890 D3 0.40678 0.00001 0.00000 -0.01890 -0.01890 0.38788 D4 2.93215 0.00249 0.00000 0.00000 0.00000 2.93215 D5 -0.21614 0.00163 0.00000 0.00718 0.00718 -0.20896 D6 3.13416 -0.00096 0.00000 0.00796 0.00796 -3.14107 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.013906 0.001800 NO RMS Displacement 0.007186 0.001200 NO Predicted change in Energy=-2.533724D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028613 -0.086063 0.100823 2 8 0 0.525984 0.761058 1.144738 3 6 0 1.363539 0.215385 2.046460 4 8 0 1.993709 0.866736 2.822864 5 1 0 -1.008818 0.190820 -0.073848 6 1 0 0.612766 0.079246 -0.805124 7 1 0 0.081421 -1.139546 0.386524 8 1 0 1.404083 -0.887637 1.990064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433441 0.000000 3 C 2.378739 1.346239 0.000000 4 O 3.489833 2.231925 1.193389 0.000000 5 H 1.087860 2.041015 3.181884 4.226461 0.000000 6 H 1.090551 2.067453 2.951902 3.960990 1.782343 7 H 1.092812 2.093997 2.497008 3.690226 1.780572 8 H 2.470561 2.050324 1.105206 2.029542 3.353341 6 7 8 6 H 0.000000 7 H 1.785443 0.000000 8 H 3.061719 2.093856 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.4621656 4.6773713 4.3940005 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5572355787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004464 0.000639 -0.002841 Rot= 0.999998 0.001032 0.000751 0.001708 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136163226 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355978 -0.000419541 0.000987938 2 8 0.001231686 0.000579445 -0.000792756 3 6 0.001771749 -0.000011169 -0.001655940 4 8 -0.001645491 -0.000139032 0.001447917 5 1 -0.000004854 -0.000006150 -0.000002680 6 1 0.000000164 0.000000657 0.000007016 7 1 0.000001267 -0.000003275 0.000001883 8 1 0.000001457 -0.000000935 0.000006623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001771749 RMS 0.000820999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678897 RMS 0.000695749 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 169 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.57D-06 DEPred=-2.53D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 8.4853D-01 1.0195D-01 Trust test= 1.01D+00 RLast= 3.40D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.04051 0.09981 0.10415 0.15345 Eigenvalues --- 0.16197 0.17155 0.19395 0.22993 0.27486 Eigenvalues --- 0.33521 0.34766 0.34808 0.34989 0.35978 Eigenvalues --- 0.40394 0.923021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.49118890D-03 Quartic linear search produced a step of 0.01555. Iteration 1 RMS(Cart)= 0.00056546 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70881 0.00000 -0.00000 -0.00000 -0.00000 2.70881 R2 2.05576 0.00000 0.00000 0.00001 0.00001 2.05577 R3 2.06084 -0.00001 -0.00000 -0.00001 -0.00001 2.06083 R4 2.06512 0.00000 -0.00000 0.00000 0.00000 2.06512 R5 2.54402 0.00001 -0.00000 0.00001 0.00000 2.54403 R6 2.25518 -0.00000 0.00000 -0.00000 -0.00000 2.25517 R7 2.08854 0.00000 -0.00000 -0.00000 -0.00000 2.08854 A1 1.87278 0.00001 0.00001 0.00008 0.00009 1.87287 A2 1.90662 -0.00001 -0.00001 -0.00007 -0.00008 1.90654 A3 1.94179 -0.00000 0.00000 -0.00001 -0.00001 1.94178 A4 1.91649 0.00000 -0.00000 0.00001 0.00001 1.91650 A5 1.91073 -0.00000 0.00000 0.00001 0.00001 1.91073 A6 1.91498 0.00000 -0.00000 -0.00001 -0.00001 1.91496 A7 2.05344 0.00000 0.00002 0.00001 0.00002 2.05346 A8 2.14488 0.00000 -0.00000 0.00001 0.00001 2.14489 A9 1.97488 0.00000 0.00000 0.00003 0.00003 1.97491 A10 2.16343 -0.00001 0.00000 -0.00004 -0.00004 2.16339 D1 2.47754 -0.00000 -0.00029 -0.00094 -0.00122 2.47632 D2 -1.72890 0.00000 -0.00029 -0.00092 -0.00121 -1.73011 D3 0.38788 -0.00000 -0.00029 -0.00099 -0.00129 0.38660 D4 2.93215 0.00268 0.00000 0.00000 0.00000 2.93215 D5 -0.20896 0.00147 0.00011 -0.00005 0.00006 -0.20890 D6 -3.14107 -0.00134 0.00012 -0.00005 0.00007 -3.14100 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001278 0.001800 YES RMS Displacement 0.000565 0.001200 YES Predicted change in Energy=-4.943999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0906 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3462 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3021 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.241 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2564 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.807 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4765 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7201 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6535 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8924 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1522 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9554 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 141.9527 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -99.0585 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 22.224 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 168.0 -DE/DX = 0.0027 ! ! D5 D(1,2,3,8) -11.9727 -DE/DX = 0.0015 ! ! D6 D(2,3,4,8) -179.9698 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410297 RMS(Int)= 0.00216956 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216951 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216951 Iteration 1 RMS(Cart)= 0.00145795 RMS(Int)= 0.00077098 Iteration 2 RMS(Cart)= 0.00051811 RMS(Int)= 0.00085474 Iteration 3 RMS(Cart)= 0.00018412 RMS(Int)= 0.00091900 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094517 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095484 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095833 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095957 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096001 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028147 -0.086223 0.101030 2 8 0 0.529859 0.762076 1.141905 3 6 0 1.366163 0.215863 2.044463 4 8 0 1.986500 0.865975 2.829777 5 1 0 -1.008753 0.193282 -0.072661 6 1 0 0.611303 0.075028 -0.806282 7 1 0 0.078316 -1.139125 0.389344 8 1 0 1.409762 -0.886876 1.984923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433439 0.000000 3 C 2.378755 1.346240 0.000000 4 O 3.491116 2.231930 1.193391 0.000000 5 H 1.087866 2.041084 3.181658 4.224714 0.000000 6 H 1.090545 2.067390 2.952353 3.967076 1.782348 7 H 1.092814 2.093992 2.496790 3.690164 1.780583 8 H 2.469607 2.050354 1.105206 2.029506 3.354044 6 7 8 6 H 0.000000 7 H 1.785430 0.000000 8 H 3.058369 2.093383 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.5922300 4.6760411 4.3912718 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5539562356 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004754 0.000930 -0.002551 Rot= 0.999999 -0.000024 0.001053 0.000171 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136229853 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001161117 -0.000403059 0.000848189 2 8 0.001315648 0.000514236 -0.000803268 3 6 0.000934485 -0.000056512 -0.000917009 4 8 -0.001275076 -0.000096499 0.001072862 5 1 0.000006986 0.000010947 0.000030334 6 1 -0.000035844 -0.000013770 -0.000034004 7 1 -0.000007098 0.000019480 -0.000004168 8 1 0.000222015 0.000025177 -0.000192936 ------------------------------------------------------------------- Cartesian Forces: Max 0.001315648 RMS 0.000628010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238841 RMS 0.000587818 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 170 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00149 0.04052 0.09981 0.10415 0.15345 Eigenvalues --- 0.16197 0.17154 0.19395 0.22992 0.27486 Eigenvalues --- 0.33521 0.34766 0.34808 0.34989 0.35978 Eigenvalues --- 0.40394 0.923021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.18009168D-06 EMin= 1.49126080D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00785828 RMS(Int)= 0.00004087 Iteration 2 RMS(Cart)= 0.00004998 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70881 0.00004 0.00000 -0.00005 -0.00005 2.70876 R2 2.05577 -0.00001 0.00000 0.00012 0.00012 2.05589 R3 2.06083 0.00001 0.00000 -0.00008 -0.00008 2.06075 R4 2.06512 -0.00002 0.00000 -0.00008 -0.00008 2.06504 R5 2.54403 -0.00005 0.00000 -0.00018 -0.00018 2.54384 R6 2.25518 -0.00001 0.00000 0.00000 0.00000 2.25519 R7 2.08854 -0.00001 0.00000 -0.00004 -0.00004 2.08850 A1 1.87287 -0.00007 0.00000 0.00069 0.00069 1.87356 A2 1.90654 0.00009 0.00000 -0.00063 -0.00063 1.90591 A3 1.94178 -0.00000 0.00000 0.00004 0.00004 1.94183 A4 1.91650 -0.00001 0.00000 -0.00003 -0.00003 1.91647 A5 1.91073 -0.00000 0.00000 0.00004 0.00004 1.91077 A6 1.91496 -0.00000 0.00000 -0.00011 -0.00011 1.91485 A7 2.05346 0.00007 0.00000 0.00099 0.00099 2.05445 A8 2.14488 -0.00005 0.00000 -0.00017 -0.00018 2.14470 A9 1.97492 0.00003 0.00000 0.00005 0.00005 1.97497 A10 2.16336 0.00002 0.00000 0.00016 0.00016 2.16351 D1 2.47632 -0.00003 0.00000 -0.01995 -0.01995 2.45637 D2 -1.73011 -0.00004 0.00000 -0.01993 -0.01993 -1.75004 D3 0.38660 0.00001 0.00000 -0.02046 -0.02046 0.36614 D4 2.94961 0.00224 0.00000 0.00000 0.00000 2.94961 D5 -0.19928 0.00149 0.00000 0.00724 0.00724 -0.19204 D6 3.13351 -0.00083 0.00000 0.00802 0.00802 3.14153 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.015483 0.001800 NO RMS Displacement 0.007860 0.001200 NO Predicted change in Energy=-2.590924D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029674 -0.085864 0.099687 2 8 0 0.536828 0.763717 1.136839 3 6 0 1.363710 0.215524 2.046703 4 8 0 1.987625 0.865087 2.829638 5 1 0 -1.009655 0.189649 -0.066091 6 1 0 0.605330 0.078187 -0.811850 7 1 0 0.086215 -1.138706 0.386877 8 1 0 1.401569 -0.887593 1.990696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433415 0.000000 3 C 2.379361 1.346144 0.000000 4 O 3.491492 2.231739 1.193394 0.000000 5 H 1.087932 2.041618 3.177646 4.221985 0.000000 6 H 1.090501 2.066889 2.960629 3.973712 1.782346 7 H 1.092772 2.093969 2.494185 3.687497 1.780628 8 H 2.469976 2.050286 1.105187 2.029574 3.347361 6 7 8 6 H 0.000000 7 H 1.785289 0.000000 8 H 3.069364 2.089366 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.6272566 4.6751390 4.3905587 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5534030079 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004804 0.000638 -0.003080 Rot= 0.999997 0.001117 0.000796 0.001835 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136232481 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001239646 -0.000351870 0.000895889 2 8 0.001125886 0.000487592 -0.000729260 3 6 0.001623357 -0.000001850 -0.001478755 4 8 -0.001506463 -0.000123198 0.001298318 5 1 -0.000005361 -0.000006719 -0.000003020 6 1 0.000000292 0.000000804 0.000007907 7 1 0.000001382 -0.000003654 0.000002110 8 1 0.000000554 -0.000001105 0.000006812 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623357 RMS 0.000744222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430114 RMS 0.000631144 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 170 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.59D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.65D-02 DXNew= 8.4853D-01 1.0950D-01 Trust test= 1.01D+00 RLast= 3.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.04102 0.09989 0.10437 0.15345 Eigenvalues --- 0.16209 0.17235 0.19427 0.22992 0.27488 Eigenvalues --- 0.33520 0.34765 0.34809 0.35007 0.35984 Eigenvalues --- 0.40398 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.43541845D-03 Quartic linear search produced a step of 0.01694. Iteration 1 RMS(Cart)= 0.00061843 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70876 0.00000 -0.00000 -0.00000 -0.00001 2.70876 R2 2.05589 0.00000 0.00000 0.00001 0.00001 2.05591 R3 2.06075 -0.00001 -0.00000 -0.00001 -0.00001 2.06073 R4 2.06504 0.00000 -0.00000 0.00001 0.00000 2.06504 R5 2.54384 0.00001 -0.00000 0.00001 0.00000 2.54385 R6 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25518 R7 2.08850 0.00000 -0.00000 -0.00000 -0.00000 2.08850 A1 1.87356 0.00001 0.00001 0.00009 0.00010 1.87366 A2 1.90591 -0.00001 -0.00001 -0.00008 -0.00009 1.90582 A3 1.94183 -0.00000 0.00000 -0.00001 -0.00001 1.94182 A4 1.91647 0.00000 -0.00000 0.00001 0.00001 1.91648 A5 1.91077 -0.00000 0.00000 0.00001 0.00001 1.91078 A6 1.91485 0.00000 -0.00000 -0.00001 -0.00002 1.91483 A7 2.05445 0.00000 0.00002 0.00000 0.00002 2.05447 A8 2.14470 0.00000 -0.00000 0.00001 0.00001 2.14471 A9 1.97497 0.00000 0.00000 0.00002 0.00003 1.97499 A10 2.16351 -0.00001 0.00000 -0.00004 -0.00003 2.16348 D1 2.45637 -0.00000 -0.00034 -0.00100 -0.00134 2.45503 D2 -1.75004 0.00000 -0.00034 -0.00099 -0.00132 -1.75136 D3 0.36614 -0.00001 -0.00035 -0.00106 -0.00141 0.36473 D4 2.94961 0.00243 0.00000 0.00000 0.00000 2.94961 D5 -0.19204 0.00134 0.00012 -0.00005 0.00007 -0.19197 D6 3.14153 -0.00121 0.00014 -0.00006 0.00008 -3.14158 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001411 0.001800 YES RMS Displacement 0.000618 0.001200 YES Predicted change in Energy=-5.655764D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0879 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0905 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3461 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3471 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.2006 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2586 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8057 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4793 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7128 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7114 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8824 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1574 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9602 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 140.7397 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -100.2696 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 20.9782 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 169.0 -DE/DX = 0.0024 ! ! D5 D(1,2,3,8) -11.0032 -DE/DX = 0.0013 ! ! D6 D(2,3,4,8) -180.0035 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410245 RMS(Int)= 0.00216957 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216952 Iteration 1 RMS(Cart)= 0.00145779 RMS(Int)= 0.00077099 Iteration 2 RMS(Cart)= 0.00051806 RMS(Int)= 0.00085475 Iteration 3 RMS(Cart)= 0.00018410 RMS(Int)= 0.00091901 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094519 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095486 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095835 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095959 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096003 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.029220 -0.086008 0.099894 2 8 0 0.540763 0.764678 1.133977 3 6 0 1.366339 0.215973 2.044720 4 8 0 1.980335 0.864343 2.836439 5 1 0 -1.009579 0.192146 -0.064841 6 1 0 0.603822 0.074029 -0.813011 7 1 0 0.083155 -1.138284 0.389656 8 1 0 1.407242 -0.886877 1.985666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433412 0.000000 3 C 2.379376 1.346145 0.000000 4 O 3.492664 2.231744 1.193396 0.000000 5 H 1.087939 2.041695 3.177390 4.220055 0.000000 6 H 1.090494 2.066818 2.961116 3.979683 1.782351 7 H 1.092775 2.093964 2.493955 3.687351 1.780641 8 H 2.469103 2.050316 1.105187 2.029538 3.348118 6 7 8 6 H 0.000000 7 H 1.785275 0.000000 8 H 3.066173 2.088937 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.7469722 4.6739258 4.3880685 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5504176108 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004760 0.000877 -0.002609 Rot= 0.999999 -0.000013 0.001057 0.000179 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136292346 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001040572 -0.000338225 0.000754806 2 8 0.001204226 0.000429012 -0.000738893 3 6 0.000777961 -0.000048519 -0.000748130 4 8 -0.001128899 -0.000081303 0.000928303 5 1 0.000007041 0.000010827 0.000031442 6 1 -0.000036010 -0.000014020 -0.000033619 7 1 -0.000007001 0.000018163 -0.000003898 8 1 0.000223255 0.000024065 -0.000190010 ------------------------------------------------------------------- Cartesian Forces: Max 0.001204226 RMS 0.000553317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987747 RMS 0.000523297 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 171 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00144 0.04102 0.09989 0.10438 0.15345 Eigenvalues --- 0.16209 0.17234 0.19427 0.22990 0.27488 Eigenvalues --- 0.33520 0.34765 0.34809 0.35007 0.35984 Eigenvalues --- 0.40398 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.31518076D-06 EMin= 1.43549025D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00860417 RMS(Int)= 0.00004810 Iteration 2 RMS(Cart)= 0.00005889 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70876 0.00004 0.00000 -0.00005 -0.00005 2.70870 R2 2.05591 -0.00001 0.00000 0.00014 0.00014 2.05604 R3 2.06073 0.00001 0.00000 -0.00010 -0.00010 2.06064 R4 2.06504 -0.00002 0.00000 -0.00007 -0.00007 2.06497 R5 2.54385 -0.00004 0.00000 -0.00017 -0.00017 2.54368 R6 2.25519 -0.00001 0.00000 0.00000 0.00000 2.25519 R7 2.08850 -0.00001 0.00000 -0.00004 -0.00004 2.08846 A1 1.87366 -0.00007 0.00000 0.00079 0.00079 1.87445 A2 1.90582 0.00009 0.00000 -0.00072 -0.00072 1.90510 A3 1.94182 -0.00000 0.00000 0.00004 0.00004 1.94187 A4 1.91648 -0.00001 0.00000 -0.00002 -0.00002 1.91646 A5 1.91078 -0.00000 0.00000 0.00005 0.00005 1.91083 A6 1.91483 -0.00000 0.00000 -0.00013 -0.00013 1.91470 A7 2.05447 0.00006 0.00000 0.00099 0.00099 2.05547 A8 2.14470 -0.00005 0.00000 -0.00015 -0.00016 2.14454 A9 1.97501 0.00003 0.00000 0.00004 0.00004 1.97505 A10 2.16344 0.00002 0.00000 0.00016 0.00015 2.16360 D1 2.45503 -0.00003 0.00000 -0.02160 -0.02159 2.43344 D2 -1.75136 -0.00004 0.00000 -0.02157 -0.02157 -1.77292 D3 0.36473 0.00001 0.00000 -0.02218 -0.02218 0.34255 D4 2.96706 0.00199 0.00000 0.00000 0.00000 2.96706 D5 -0.18235 0.00135 0.00000 0.00730 0.00730 -0.17505 D6 3.13293 -0.00071 0.00000 0.00810 0.00810 3.14102 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.017237 0.001800 NO RMS Displacement 0.008606 0.001200 NO Predicted change in Energy=-2.658358D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030890 -0.085637 0.098440 2 8 0 0.548332 0.766305 1.128506 3 6 0 1.363748 0.215628 2.047048 4 8 0 1.981604 0.863477 2.836188 5 1 0 -1.010472 0.188183 -0.057621 6 1 0 0.597299 0.077572 -0.818953 7 1 0 0.091775 -1.137889 0.386763 8 1 0 1.398120 -0.887639 1.992129 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433383 0.000000 3 C 2.379988 1.346056 0.000000 4 O 3.493046 2.231567 1.193397 0.000000 5 H 1.088011 2.042301 3.172902 4.216951 0.000000 6 H 1.090443 2.066240 2.969927 3.986729 1.782355 7 H 1.092736 2.093940 2.491279 3.684644 1.780701 8 H 2.469530 2.050247 1.105168 2.029605 3.340686 6 7 8 6 H 0.000000 7 H 1.785119 0.000000 8 H 3.078169 2.084793 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.7821283 4.6729923 4.3873419 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5497062254 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005181 0.000630 -0.003343 Rot= 0.999997 0.001211 0.000846 0.001975 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136295046 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001122996 -0.000288803 0.000804383 2 8 0.001019742 0.000402899 -0.000664149 3 6 0.001474286 0.000003758 -0.001307877 4 8 -0.001366716 -0.000106295 0.001152840 5 1 -0.000005865 -0.000007252 -0.000003377 6 1 0.000000431 0.000000991 0.000008828 7 1 0.000001499 -0.000004016 0.000002339 8 1 -0.000000382 -0.000001283 0.000007013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001474286 RMS 0.000668563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184040 RMS 0.000567244 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 171 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.66D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 3.93D-02 DXNew= 8.4853D-01 1.1790D-01 Trust test= 1.02D+00 RLast= 3.93D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00138 0.04157 0.09997 0.10463 0.15346 Eigenvalues --- 0.16221 0.17324 0.19465 0.22991 0.27489 Eigenvalues --- 0.33519 0.34765 0.34809 0.35026 0.35990 Eigenvalues --- 0.40402 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07592438D-08 EMin= 1.37736457D-03 Quartic linear search produced a step of 0.01823. Iteration 1 RMS(Cart)= 0.00066887 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70870 0.00000 -0.00000 -0.00000 -0.00000 2.70870 R2 2.05604 0.00000 0.00000 0.00001 0.00001 2.05606 R3 2.06064 -0.00001 -0.00000 -0.00001 -0.00002 2.06062 R4 2.06497 0.00000 -0.00000 0.00001 0.00000 2.06498 R5 2.54368 0.00001 -0.00000 0.00001 0.00000 2.54368 R6 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 R7 2.08846 0.00000 -0.00000 -0.00000 -0.00000 2.08846 A1 1.87445 0.00002 0.00001 0.00010 0.00011 1.87456 A2 1.90510 -0.00001 -0.00001 -0.00009 -0.00010 1.90500 A3 1.94187 -0.00000 0.00000 -0.00001 -0.00001 1.94186 A4 1.91646 0.00000 -0.00000 0.00001 0.00001 1.91646 A5 1.91083 -0.00000 0.00000 0.00001 0.00001 1.91084 A6 1.91470 0.00000 -0.00000 -0.00001 -0.00002 1.91469 A7 2.05547 0.00000 0.00002 -0.00000 0.00002 2.05548 A8 2.14454 0.00000 -0.00000 0.00001 0.00001 2.14455 A9 1.97505 0.00000 0.00000 0.00002 0.00002 1.97507 A10 2.16360 -0.00001 0.00000 -0.00003 -0.00003 2.16356 D1 2.43344 -0.00000 -0.00039 -0.00106 -0.00145 2.43199 D2 -1.77292 0.00000 -0.00039 -0.00104 -0.00143 -1.77436 D3 0.34255 -0.00001 -0.00040 -0.00112 -0.00153 0.34102 D4 2.96706 0.00218 0.00000 0.00000 0.00000 2.96706 D5 -0.17505 0.00120 0.00013 -0.00006 0.00008 -0.17497 D6 3.14102 -0.00109 0.00015 -0.00006 0.00008 3.14111 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001541 0.001800 YES RMS Displacement 0.000669 0.001200 YES Predicted change in Energy=-6.373675D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.088 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3461 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.3982 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.1543 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2607 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8048 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4827 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7044 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7695 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8732 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1619 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9649 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 139.4256 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -101.5811 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 19.6266 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 170.0 -DE/DX = 0.0022 ! ! D5 D(1,2,3,8) -10.0294 -DE/DX = 0.0012 ! ! D6 D(2,3,4,8) 179.9674 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410193 RMS(Int)= 0.00216959 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216954 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216954 Iteration 1 RMS(Cart)= 0.00145764 RMS(Int)= 0.00077101 Iteration 2 RMS(Cart)= 0.00051801 RMS(Int)= 0.00085477 Iteration 3 RMS(Cart)= 0.00018409 RMS(Int)= 0.00091903 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094521 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095488 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095837 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095961 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096005 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.030448 -0.085765 0.098648 2 8 0 0.552326 0.767205 1.125618 3 6 0 1.366382 0.216044 2.045079 4 8 0 1.974232 0.862763 2.842873 5 1 0 -1.010384 0.190721 -0.056308 6 1 0 0.595748 0.073476 -0.820115 7 1 0 0.088756 -1.137471 0.389498 8 1 0 1.403789 -0.886973 1.987207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433381 0.000000 3 C 2.380000 1.346058 0.000000 4 O 3.494105 2.231571 1.193399 0.000000 5 H 1.088020 2.042387 3.172615 4.214833 0.000000 6 H 1.090435 2.066161 2.970444 3.992577 1.782360 7 H 1.092738 2.093934 2.491040 3.684427 1.780715 8 H 2.468736 2.050276 1.105168 2.029568 3.341499 6 7 8 6 H 0.000000 7 H 1.785104 0.000000 8 H 3.075134 2.084404 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.8911871 4.6718985 4.3850917 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5470188749 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004765 0.000817 -0.002666 Rot= 0.999999 -0.000001 0.001061 0.000186 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136348225 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000919864 -0.000277921 0.000661952 2 8 0.001092668 0.000350560 -0.000673204 3 6 0.000620616 -0.000042780 -0.000585686 4 8 -0.000982000 -0.000065758 0.000788116 5 1 0.000007156 0.000010731 0.000032619 6 1 -0.000036191 -0.000014239 -0.000033190 7 1 -0.000006862 0.000016767 -0.000003590 8 1 0.000224476 0.000022641 -0.000187016 ------------------------------------------------------------------- Cartesian Forces: Max 0.001092668 RMS 0.000480514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739493 RMS 0.000459699 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 172 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00138 0.04157 0.09997 0.10464 0.15346 Eigenvalues --- 0.16221 0.17323 0.19465 0.22990 0.27489 Eigenvalues --- 0.33519 0.34765 0.34809 0.35026 0.35990 Eigenvalues --- 0.40402 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.47201551D-06 EMin= 1.37743548D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00941779 RMS(Int)= 0.00005670 Iteration 2 RMS(Cart)= 0.00006950 RMS(Int)= 0.00000305 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000305 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70870 0.00003 0.00000 -0.00006 -0.00006 2.70863 R2 2.05606 -0.00001 0.00000 0.00015 0.00015 2.05621 R3 2.06062 0.00001 0.00000 -0.00011 -0.00011 2.06051 R4 2.06498 -0.00002 0.00000 -0.00007 -0.00007 2.06491 R5 2.54368 -0.00004 0.00000 -0.00015 -0.00015 2.54353 R6 2.25520 -0.00001 0.00000 -0.00000 -0.00000 2.25519 R7 2.08846 -0.00001 0.00000 -0.00003 -0.00003 2.08843 A1 1.87456 -0.00007 0.00000 0.00090 0.00090 1.87546 A2 1.90500 0.00009 0.00000 -0.00083 -0.00083 1.90418 A3 1.94186 -0.00000 0.00000 0.00004 0.00004 1.94190 A4 1.91646 -0.00001 0.00000 -0.00001 -0.00001 1.91645 A5 1.91084 -0.00000 0.00000 0.00006 0.00006 1.91090 A6 1.91468 -0.00000 0.00000 -0.00015 -0.00015 1.91453 A7 2.05548 0.00006 0.00000 0.00099 0.00099 2.05648 A8 2.14454 -0.00004 0.00000 -0.00014 -0.00015 2.14440 A9 1.97509 0.00002 0.00000 0.00003 0.00002 1.97511 A10 2.16352 0.00002 0.00000 0.00016 0.00015 2.16368 D1 2.43199 -0.00003 0.00000 -0.02339 -0.02339 2.40860 D2 -1.77436 -0.00004 0.00000 -0.02335 -0.02335 -1.79770 D3 0.34102 0.00001 0.00000 -0.02406 -0.02406 0.31697 D4 2.98451 0.00174 0.00000 0.00000 0.00000 2.98451 D5 -0.16535 0.00121 0.00000 0.00738 0.00738 -0.15797 D6 3.13243 -0.00059 0.00000 0.00818 0.00818 3.14061 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.019160 0.001800 NO RMS Displacement 0.009420 0.001200 NO Predicted change in Energy=-2.736670D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032276 -0.085387 0.097077 2 8 0 0.560552 0.768796 1.119711 3 6 0 1.363637 0.215699 2.047501 4 8 0 1.975657 0.861928 2.842498 5 1 0 -1.011246 0.186402 -0.048372 6 1 0 0.588621 0.077438 -0.826443 7 1 0 0.098149 -1.137108 0.386115 8 1 0 1.393650 -0.887767 1.994413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433348 0.000000 3 C 2.380616 1.345978 0.000000 4 O 3.494492 2.231409 1.193398 0.000000 5 H 1.088100 2.043074 3.167588 4.211301 0.000000 6 H 1.090377 2.065498 2.979819 4.000052 1.782370 7 H 1.092703 2.093907 2.488323 3.681711 1.780791 8 H 2.469217 2.050208 1.105150 2.029633 3.333217 6 7 8 6 H 0.000000 7 H 1.784932 0.000000 8 H 3.088190 2.080171 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.9263295 4.6709389 4.3843554 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5461625762 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005592 0.000610 -0.003625 Rot= 0.999996 0.001314 0.000900 0.002126 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136351007 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001006385 -0.000230967 0.000713916 2 8 0.000913621 0.000325922 -0.000597738 3 6 0.001324997 0.000006124 -0.001143930 4 8 -0.001226772 -0.000088812 0.001012014 5 1 -0.000006314 -0.000007685 -0.000003709 6 1 0.000000567 0.000001221 0.000009710 7 1 0.000001605 -0.000004337 0.000002548 8 1 -0.000001319 -0.000001467 0.000007188 ------------------------------------------------------------------- Cartesian Forces: Max 0.001324997 RMS 0.000594264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001941609 RMS 0.000504291 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 172 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.78D-06 DEPred=-2.74D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.24D-02 DXNew= 8.4853D-01 1.2710D-01 Trust test= 1.02D+00 RLast= 4.24D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.04215 0.10004 0.10491 0.15347 Eigenvalues --- 0.16232 0.17421 0.19512 0.22993 0.27491 Eigenvalues --- 0.33519 0.34765 0.34810 0.35047 0.35996 Eigenvalues --- 0.40405 0.923001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.18265345D-08 EMin= 1.31845670D-03 Quartic linear search produced a step of 0.01931. Iteration 1 RMS(Cart)= 0.00071309 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70863 0.00000 -0.00000 -0.00000 -0.00000 2.70863 R2 2.05621 0.00000 0.00000 0.00001 0.00002 2.05623 R3 2.06051 -0.00001 -0.00000 -0.00002 -0.00002 2.06050 R4 2.06491 0.00000 -0.00000 0.00001 0.00000 2.06491 R5 2.54353 0.00001 -0.00000 0.00001 0.00000 2.54353 R6 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 R7 2.08843 0.00000 -0.00000 0.00000 -0.00000 2.08843 A1 1.87546 0.00002 0.00002 0.00011 0.00012 1.87559 A2 1.90418 -0.00001 -0.00002 -0.00009 -0.00011 1.90407 A3 1.94190 -0.00000 0.00000 -0.00001 -0.00001 1.94189 A4 1.91645 0.00000 -0.00000 0.00001 0.00001 1.91646 A5 1.91090 -0.00000 0.00000 0.00001 0.00001 1.91091 A6 1.91453 0.00000 -0.00000 -0.00002 -0.00002 1.91452 A7 2.05648 -0.00000 0.00002 -0.00001 0.00001 2.05649 A8 2.14440 0.00000 -0.00000 0.00001 0.00001 2.14441 A9 1.97511 0.00000 0.00000 0.00002 0.00002 1.97513 A10 2.16368 -0.00001 0.00000 -0.00003 -0.00003 2.16365 D1 2.40860 -0.00000 -0.00045 -0.00110 -0.00155 2.40705 D2 -1.79770 0.00000 -0.00045 -0.00108 -0.00153 -1.79923 D3 0.31697 -0.00001 -0.00046 -0.00117 -0.00163 0.31534 D4 2.98451 0.00194 0.00000 0.00000 0.00000 2.98451 D5 -0.15797 0.00107 0.00014 -0.00006 0.00008 -0.15789 D6 3.14061 -0.00097 0.00016 -0.00007 0.00009 3.14070 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001659 0.001800 YES RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-7.016684D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4333 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0881 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0904 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.346 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.4562 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.1012 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2627 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8044 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4868 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6947 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8274 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8649 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1656 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9695 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 138.0024 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -103.0008 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 18.1608 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 171.0 -DE/DX = 0.0019 ! ! D5 D(1,2,3,8) -9.0509 -DE/DX = 0.0011 ! ! D6 D(2,3,4,8) 179.9436 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410143 RMS(Int)= 0.00216961 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216955 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216955 Iteration 1 RMS(Cart)= 0.00145750 RMS(Int)= 0.00077103 Iteration 2 RMS(Cart)= 0.00051797 RMS(Int)= 0.00085479 Iteration 3 RMS(Cart)= 0.00018408 RMS(Int)= 0.00091906 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094523 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095491 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095839 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095964 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096008 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031844 -0.085500 0.097288 2 8 0 0.564602 0.769626 1.116802 3 6 0 1.366277 0.216079 2.045545 4 8 0 1.968199 0.861256 2.849063 5 1 0 -1.011141 0.188990 -0.046999 6 1 0 0.587033 0.073406 -0.827599 7 1 0 0.095160 -1.136697 0.388804 8 1 0 1.399323 -0.887160 1.989596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433346 0.000000 3 C 2.380623 1.345980 0.000000 4 O 3.495437 2.231414 1.193400 0.000000 5 H 1.088109 2.043169 3.167269 4.208988 0.000000 6 H 1.090368 2.065411 2.980358 4.005767 1.782374 7 H 1.092706 2.093902 2.488078 3.681435 1.780806 8 H 2.468499 2.050236 1.105150 2.029596 3.334089 6 7 8 6 H 0.000000 7 H 1.784916 0.000000 8 H 3.085302 2.079818 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.0244070 4.6699681 4.3823476 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5437807269 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004767 0.000752 -0.002720 Rot= 0.999999 0.000011 0.001064 0.000190 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136397600 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000799449 -0.000222652 0.000570073 2 8 0.000981386 0.000279262 -0.000606601 3 6 0.000462935 -0.000038608 -0.000430164 4 8 -0.000834899 -0.000050472 0.000652805 5 1 0.000007352 0.000010683 0.000033863 6 1 -0.000036384 -0.000014422 -0.000032741 7 1 -0.000006673 0.000015310 -0.000003237 8 1 0.000225731 0.000020899 -0.000183998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000981386 RMS 0.000410223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001494993 RMS 0.000397346 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 173 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00132 0.04216 0.10003 0.10492 0.15346 Eigenvalues --- 0.16232 0.17420 0.19512 0.22992 0.27492 Eigenvalues --- 0.33519 0.34765 0.34810 0.35047 0.35996 Eigenvalues --- 0.40405 0.923001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.63884786D-06 EMin= 1.31852585D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01028921 RMS(Int)= 0.00006675 Iteration 2 RMS(Cart)= 0.00008190 RMS(Int)= 0.00000313 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000313 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70863 0.00003 0.00000 -0.00007 -0.00007 2.70856 R2 2.05623 -0.00001 0.00000 0.00017 0.00017 2.05640 R3 2.06050 0.00001 0.00000 -0.00013 -0.00013 2.06037 R4 2.06491 -0.00002 0.00000 -0.00006 -0.00006 2.06485 R5 2.54353 -0.00003 0.00000 -0.00014 -0.00014 2.54340 R6 2.25520 -0.00001 0.00000 -0.00001 -0.00001 2.25519 R7 2.08843 -0.00000 0.00000 -0.00003 -0.00003 2.08840 A1 1.87559 -0.00007 0.00000 0.00102 0.00102 1.87661 A2 1.90407 0.00009 0.00000 -0.00094 -0.00094 1.90312 A3 1.94189 -0.00000 0.00000 0.00004 0.00004 1.94193 A4 1.91646 -0.00001 0.00000 -0.00001 -0.00001 1.91645 A5 1.91091 -0.00000 0.00000 0.00008 0.00008 1.91099 A6 1.91452 -0.00000 0.00000 -0.00017 -0.00017 1.91434 A7 2.05649 0.00005 0.00000 0.00099 0.00099 2.05748 A8 2.14440 -0.00004 0.00000 -0.00012 -0.00013 2.14427 A9 1.97515 0.00002 0.00000 0.00002 0.00001 1.97516 A10 2.16360 0.00001 0.00000 0.00016 0.00015 2.16375 D1 2.40705 -0.00003 0.00000 -0.02531 -0.02531 2.38174 D2 -1.79923 -0.00004 0.00000 -0.02525 -0.02525 -1.82449 D3 0.31534 0.00001 0.00000 -0.02607 -0.02607 0.28927 D4 3.00197 0.00149 0.00000 0.00000 0.00000 3.00197 D5 -0.14826 0.00108 0.00000 0.00747 0.00747 -0.14079 D6 3.13202 -0.00046 0.00000 0.00828 0.00828 3.14030 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.021234 0.001800 NO RMS Displacement 0.010292 0.001200 NO Predicted change in Energy=-2.825903D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033842 -0.085122 0.095596 2 8 0 0.573536 0.771152 1.110434 3 6 0 1.363366 0.215740 2.048066 4 8 0 1.969791 0.860463 2.848551 5 1 0 -1.011944 0.184292 -0.038286 6 1 0 0.579255 0.077816 -0.834314 7 1 0 0.105364 -1.136379 0.384868 8 1 0 1.388086 -0.887963 1.997585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433307 0.000000 3 C 2.381237 1.345907 0.000000 4 O 3.495825 2.231267 1.193397 0.000000 5 H 1.088199 2.043944 3.161637 4.204971 0.000000 6 H 1.090301 2.064652 2.990312 4.013679 1.782389 7 H 1.092674 2.093873 2.485361 3.678750 1.780901 8 H 2.469027 2.050168 1.105133 2.029659 3.324853 6 7 8 6 H 0.000000 7 H 1.784726 0.000000 8 H 3.099450 2.075558 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.0592822 4.6689911 4.3816079 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5427973594 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.006032 0.000577 -0.003925 Rot= 0.999996 0.001426 0.000957 0.002288 Ang= 0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136400474 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000890220 -0.000178977 0.000624990 2 8 0.000807954 0.000257163 -0.000530382 3 6 0.001175887 0.000005819 -0.000987453 4 8 -0.001087140 -0.000071318 0.000876341 5 1 -0.000006662 -0.000007966 -0.000003995 6 1 0.000000685 0.000001486 0.000010495 7 1 0.000001692 -0.000004571 0.000002721 8 1 -0.000002196 -0.000001636 0.000007283 ------------------------------------------------------------------- Cartesian Forces: Max 0.001175887 RMS 0.000521553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001703740 RMS 0.000442526 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 173 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.87D-06 DEPred=-2.83D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-02 DXNew= 8.4853D-01 1.3699D-01 Trust test= 1.02D+00 RLast= 4.57D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00126 0.04274 0.10009 0.10520 0.15347 Eigenvalues --- 0.16242 0.17523 0.19567 0.22996 0.27494 Eigenvalues --- 0.33518 0.34765 0.34810 0.35068 0.36001 Eigenvalues --- 0.40408 0.922991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25708774D-08 EMin= 1.26049437D-03 Quartic linear search produced a step of 0.01999. Iteration 1 RMS(Cart)= 0.00074477 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70856 0.00000 -0.00000 -0.00000 -0.00000 2.70856 R2 2.05640 0.00000 0.00000 0.00001 0.00002 2.05641 R3 2.06037 -0.00001 -0.00000 -0.00002 -0.00002 2.06035 R4 2.06485 0.00001 -0.00000 0.00001 0.00001 2.06486 R5 2.54340 0.00001 -0.00000 0.00001 0.00000 2.54340 R6 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 R7 2.08840 0.00000 -0.00000 0.00000 0.00000 2.08840 A1 1.87661 0.00002 0.00002 0.00011 0.00013 1.87674 A2 1.90312 -0.00001 -0.00002 -0.00010 -0.00012 1.90300 A3 1.94193 -0.00000 0.00000 -0.00001 -0.00001 1.94192 A4 1.91645 0.00000 -0.00000 0.00001 0.00001 1.91646 A5 1.91099 -0.00000 0.00000 0.00001 0.00001 1.91100 A6 1.91434 0.00000 -0.00000 -0.00001 -0.00002 1.91432 A7 2.05748 -0.00000 0.00002 -0.00002 -0.00000 2.05748 A8 2.14427 0.00000 -0.00000 0.00001 0.00001 2.14428 A9 1.97516 0.00000 0.00000 0.00002 0.00002 1.97518 A10 2.16375 -0.00001 0.00000 -0.00003 -0.00003 2.16373 D1 2.38174 -0.00000 -0.00051 -0.00111 -0.00162 2.38012 D2 -1.82449 0.00000 -0.00050 -0.00109 -0.00160 -1.82608 D3 0.28927 -0.00001 -0.00052 -0.00118 -0.00171 0.28756 D4 3.00197 0.00170 0.00000 0.00000 0.00000 3.00197 D5 -0.14079 0.00093 0.00015 -0.00006 0.00009 -0.14071 D6 3.14030 -0.00085 0.00017 -0.00007 0.00010 3.14039 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000745 0.001200 YES Predicted change in Energy=-7.477626D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4333 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0903 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3459 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5217 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.0409 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2646 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8046 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4917 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8847 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8575 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1686 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9739 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 136.4637 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -104.5354 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 16.5738 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 172.0 -DE/DX = 0.0017 ! ! D5 D(1,2,3,8) -8.0669 -DE/DX = 0.0009 ! ! D6 D(2,3,4,8) 179.9258 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410095 RMS(Int)= 0.00216962 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216957 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216957 Iteration 1 RMS(Cart)= 0.00145736 RMS(Int)= 0.00077105 Iteration 2 RMS(Cart)= 0.00051794 RMS(Int)= 0.00085481 Iteration 3 RMS(Cart)= 0.00018407 RMS(Int)= 0.00091908 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094526 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095494 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095842 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095967 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096011 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033420 -0.085219 0.095811 2 8 0 0.577632 0.771905 1.107512 3 6 0 1.366013 0.216080 2.046121 4 8 0 1.962243 0.859847 2.854995 5 1 0 -1.011819 0.186940 -0.036859 6 1 0 0.577641 0.073847 -0.835454 7 1 0 0.102390 -1.135979 0.387511 8 1 0 1.393777 -0.887421 1.992863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433306 0.000000 3 C 2.381237 1.345910 0.000000 4 O 3.496655 2.231272 1.193400 0.000000 5 H 1.088208 2.044046 3.161288 4.202459 0.000000 6 H 1.090291 2.064559 2.990859 4.019245 1.782393 7 H 1.092677 2.093868 2.485114 3.678430 1.780918 8 H 2.468381 2.050196 1.105134 2.029623 3.325796 6 7 8 6 H 0.000000 7 H 1.784709 0.000000 8 H 3.096691 2.075239 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.1460469 4.6681479 4.3798451 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5407302572 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004763 0.000679 -0.002771 Rot= 0.999999 0.000022 0.001067 0.000191 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136440605 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679752 -0.000172959 0.000479651 2 8 0.000870816 0.000215507 -0.000539474 3 6 0.000305300 -0.000035300 -0.000282065 4 8 -0.000688094 -0.000036064 0.000522864 5 1 0.000007673 0.000010725 0.000035193 6 1 -0.000036597 -0.000014571 -0.000032315 7 1 -0.000006434 0.000013822 -0.000002848 8 1 0.000227088 0.000018841 -0.000181005 ------------------------------------------------------------------- Cartesian Forces: Max 0.000870816 RMS 0.000343326 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001255142 RMS 0.000336611 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 174 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00126 0.04275 0.10009 0.10521 0.15347 Eigenvalues --- 0.16242 0.17521 0.19567 0.22995 0.27494 Eigenvalues --- 0.33518 0.34765 0.34810 0.35068 0.36002 Eigenvalues --- 0.40408 0.922991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.83522984D-06 EMin= 1.26056093D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01120090 RMS(Int)= 0.00007821 Iteration 2 RMS(Cart)= 0.00009602 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000321 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70856 0.00003 0.00000 -0.00008 -0.00008 2.70848 R2 2.05642 -0.00001 0.00000 0.00019 0.00019 2.05660 R3 2.06035 0.00001 0.00000 -0.00015 -0.00015 2.06021 R4 2.06486 -0.00001 0.00000 -0.00005 -0.00005 2.06481 R5 2.54340 -0.00003 0.00000 -0.00012 -0.00012 2.54328 R6 2.25520 -0.00001 0.00000 -0.00001 -0.00001 2.25519 R7 2.08840 -0.00000 0.00000 -0.00003 -0.00003 2.08837 A1 1.87674 -0.00007 0.00000 0.00115 0.00115 1.87789 A2 1.90300 0.00009 0.00000 -0.00107 -0.00107 1.90193 A3 1.94192 0.00000 0.00000 0.00004 0.00004 1.94196 A4 1.91646 -0.00001 0.00000 0.00000 0.00000 1.91646 A5 1.91100 -0.00000 0.00000 0.00009 0.00009 1.91109 A6 1.91432 -0.00000 0.00000 -0.00019 -0.00019 1.91413 A7 2.05747 0.00005 0.00000 0.00097 0.00097 2.05845 A8 2.14427 -0.00003 0.00000 -0.00010 -0.00011 2.14415 A9 1.97520 0.00002 0.00000 0.00001 0.00000 1.97520 A10 2.16368 0.00001 0.00000 0.00016 0.00015 2.16383 D1 2.38012 -0.00004 0.00000 -0.02732 -0.02732 2.35281 D2 -1.82608 -0.00004 0.00000 -0.02725 -0.02725 -1.85333 D3 0.28756 0.00001 0.00000 -0.02817 -0.02817 0.25939 D4 3.01942 0.00126 0.00000 0.00000 0.00000 3.01942 D5 -0.13109 0.00094 0.00000 0.00757 0.00757 -0.12352 D6 3.13171 -0.00035 0.00000 0.00839 0.00839 3.14010 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.023420 0.001800 NO RMS Displacement 0.011203 0.001200 NO Predicted change in Energy=-2.925175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035598 -0.084850 0.093998 2 8 0 0.587313 0.773329 1.100669 3 6 0 1.362924 0.215755 2.048740 4 8 0 1.964008 0.859111 2.854335 5 1 0 -1.012526 0.181851 -0.027322 6 1 0 0.569177 0.078730 -0.842539 7 1 0 0.113420 -1.135721 0.382959 8 1 0 1.381384 -0.888205 2.001660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433264 0.000000 3 C 2.381842 1.345845 0.000000 4 O 3.497039 2.231141 1.193394 0.000000 5 H 1.088307 2.044919 3.154987 4.197902 0.000000 6 H 1.090214 2.063699 3.001384 4.027582 1.782413 7 H 1.092650 2.093836 2.482453 3.675830 1.781033 8 H 2.468946 2.050129 1.105118 2.029684 3.315508 6 7 8 6 H 0.000000 7 H 1.784502 0.000000 8 H 3.111930 2.071036 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.1802605 4.6671671 4.3791118 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5396464708 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.006492 0.000525 -0.004235 Rot= 0.999995 0.001545 0.001017 0.002457 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136443580 A.U. after 8 cycles NFock= 8 Conv=0.90D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000774876 -0.000133451 0.000538078 2 8 0.000703135 0.000197085 -0.000462481 3 6 0.001027301 0.000003515 -0.000838792 4 8 -0.000948283 -0.000054450 0.000746235 5 1 -0.000006853 -0.000008025 -0.000004202 6 1 0.000000771 0.000001774 0.000011093 7 1 0.000001744 -0.000004674 0.000002837 8 1 -0.000002939 -0.000001774 0.000007232 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027301 RMS 0.000450613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001471251 RMS 0.000382160 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 174 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.97D-06 DEPred=-2.93D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-02 DXNew= 8.4853D-01 1.4738D-01 Trust test= 1.02D+00 RLast= 4.91D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00121 0.04332 0.10014 0.10550 0.15349 Eigenvalues --- 0.16250 0.17625 0.19632 0.23001 0.27497 Eigenvalues --- 0.33519 0.34764 0.34810 0.35090 0.36006 Eigenvalues --- 0.40410 0.922981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28248601D-08 EMin= 1.20552178D-03 Quartic linear search produced a step of 0.02008. Iteration 1 RMS(Cart)= 0.00075658 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70848 0.00000 -0.00000 0.00000 -0.00000 2.70848 R2 2.05660 0.00001 0.00000 0.00001 0.00002 2.05662 R3 2.06021 -0.00001 -0.00000 -0.00002 -0.00002 2.06018 R4 2.06481 0.00001 -0.00000 0.00001 0.00001 2.06481 R5 2.54328 0.00001 -0.00000 0.00001 0.00000 2.54328 R6 2.25519 -0.00000 -0.00000 -0.00000 -0.00000 2.25519 R7 2.08837 0.00000 -0.00000 0.00000 0.00000 2.08837 A1 1.87789 0.00002 0.00002 0.00011 0.00014 1.87803 A2 1.90193 -0.00001 -0.00002 -0.00010 -0.00012 1.90181 A3 1.94196 -0.00000 0.00000 -0.00001 -0.00001 1.94195 A4 1.91646 0.00000 0.00000 0.00001 0.00001 1.91647 A5 1.91109 -0.00000 0.00000 0.00001 0.00001 1.91110 A6 1.91413 0.00000 -0.00000 -0.00001 -0.00002 1.91411 A7 2.05845 -0.00001 0.00002 -0.00004 -0.00002 2.05843 A8 2.14415 0.00000 -0.00000 0.00001 0.00001 2.14416 A9 1.97520 0.00000 0.00000 0.00002 0.00002 1.97522 A10 2.16383 -0.00001 0.00000 -0.00003 -0.00002 2.16380 D1 2.35281 -0.00000 -0.00055 -0.00109 -0.00164 2.35117 D2 -1.85333 0.00000 -0.00055 -0.00108 -0.00162 -1.85496 D3 0.25939 -0.00001 -0.00057 -0.00117 -0.00174 0.25765 D4 3.01942 0.00147 0.00000 0.00000 0.00000 3.01942 D5 -0.12352 0.00081 0.00015 -0.00006 0.00009 -0.12343 D6 3.14010 -0.00074 0.00017 -0.00007 0.00010 3.14020 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000757 0.001200 YES Predicted change in Energy=-7.643343D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4333 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0883 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.5951 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.9728 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2662 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8052 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4974 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6716 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9403 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8509 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1709 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9782 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 134.806 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -106.1882 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 14.8618 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 173.0 -DE/DX = 0.0015 ! ! D5 D(1,2,3,8) -7.0772 -DE/DX = 0.0008 ! ! D6 D(2,3,4,8) 179.9144 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410050 RMS(Int)= 0.00216965 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216959 Iteration 1 RMS(Cart)= 0.00145724 RMS(Int)= 0.00077107 Iteration 2 RMS(Cart)= 0.00051790 RMS(Int)= 0.00085484 Iteration 3 RMS(Cart)= 0.00018406 RMS(Int)= 0.00091911 Iteration 4 RMS(Cart)= 0.00006541 RMS(Int)= 0.00094529 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095497 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095846 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095970 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096014 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.035183 -0.084932 0.094222 2 8 0 0.591440 0.773997 1.097748 3 6 0 1.365581 0.216052 2.046804 4 8 0 1.956364 0.858562 2.860655 5 1 0 -1.012377 0.184575 -0.025855 6 1 0 0.567551 0.074818 -0.843651 7 1 0 0.110438 -1.135337 0.385561 8 1 0 1.387116 -0.887735 1.997015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433264 0.000000 3 C 2.381833 1.345848 0.000000 4 O 3.497752 2.231146 1.193398 0.000000 5 H 1.088317 2.045026 3.154615 4.195191 0.000000 6 H 1.090203 2.063602 3.001921 4.032982 1.782417 7 H 1.092653 2.093832 2.482210 3.675483 1.781051 8 H 2.468368 2.050155 1.105119 2.029648 3.316538 6 7 8 6 H 0.000000 7 H 1.784485 0.000000 8 H 3.109273 2.070749 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.2553809 4.6664564 4.3775971 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5379023187 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.03D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004749 0.000599 -0.002814 Rot= 0.999999 0.000032 0.001068 0.000188 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136477393 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561179 -0.000129369 0.000391155 2 8 0.000761368 0.000159653 -0.000472248 3 6 0.000148033 -0.000032113 -0.000141735 4 8 -0.000542035 -0.000023186 0.000398707 5 1 0.000008165 0.000010909 0.000036620 6 1 -0.000036830 -0.000014694 -0.000031967 7 1 -0.000006145 0.000012331 -0.000002425 8 1 0.000228623 0.000016469 -0.000178108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761368 RMS 0.000281200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020723 RMS 0.000277948 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 175 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00121 0.04333 0.10013 0.10551 0.15348 Eigenvalues --- 0.16250 0.17624 0.19632 0.23000 0.27497 Eigenvalues --- 0.33519 0.34764 0.34810 0.35090 0.36006 Eigenvalues --- 0.40410 0.922981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.04675856D-06 EMin= 1.20558505D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01212555 RMS(Int)= 0.00009080 Iteration 2 RMS(Cart)= 0.00011155 RMS(Int)= 0.00000330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000330 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70848 0.00003 0.00000 -0.00009 -0.00009 2.70839 R2 2.05662 -0.00001 0.00000 0.00021 0.00021 2.05683 R3 2.06019 0.00001 0.00000 -0.00017 -0.00017 2.06002 R4 2.06482 -0.00001 0.00000 -0.00004 -0.00004 2.06477 R5 2.54328 -0.00002 0.00000 -0.00011 -0.00011 2.54318 R6 2.25519 -0.00001 0.00000 -0.00001 -0.00001 2.25518 R7 2.08837 -0.00000 0.00000 -0.00003 -0.00003 2.08834 A1 1.87803 -0.00007 0.00000 0.00128 0.00128 1.87931 A2 1.90181 0.00009 0.00000 -0.00120 -0.00120 1.90061 A3 1.94195 0.00000 0.00000 0.00004 0.00004 1.94199 A4 1.91647 -0.00001 0.00000 0.00001 0.00001 1.91648 A5 1.91110 -0.00000 0.00000 0.00011 0.00011 1.91121 A6 1.91411 -0.00000 0.00000 -0.00021 -0.00021 1.91390 A7 2.05843 0.00004 0.00000 0.00094 0.00094 2.05937 A8 2.14415 -0.00003 0.00000 -0.00009 -0.00010 2.14406 A9 1.97524 0.00002 0.00000 0.00000 -0.00001 1.97523 A10 2.16375 0.00001 0.00000 0.00015 0.00014 2.16390 D1 2.35117 -0.00004 0.00000 -0.02935 -0.02935 2.32182 D2 -1.85496 -0.00004 0.00000 -0.02927 -0.02927 -1.88423 D3 0.25765 0.00001 0.00000 -0.03031 -0.03031 0.22734 D4 3.03687 0.00102 0.00000 0.00000 0.00000 3.03687 D5 -0.11381 0.00081 0.00000 0.00767 0.00767 -0.10614 D6 3.13152 -0.00023 0.00000 0.00850 0.00850 3.14002 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.025659 0.001800 NO RMS Displacement 0.012128 0.001200 NO Predicted change in Energy=-3.032209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037546 -0.084585 0.092293 2 8 0 0.601884 0.775275 1.090431 3 6 0 1.362305 0.215752 2.049518 4 8 0 1.958303 0.857897 2.859838 5 1 0 -1.012945 0.179093 -0.015467 6 1 0 0.558387 0.080183 -0.851067 7 1 0 0.122277 -1.135153 0.380336 8 1 0 1.373539 -0.888462 2.006617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433219 0.000000 3 C 2.382419 1.345792 0.000000 4 O 3.498126 2.231031 1.193391 0.000000 5 H 1.088426 2.046000 3.147590 4.190044 0.000000 6 H 1.090116 2.062634 3.012982 4.041711 1.782440 7 H 1.092630 2.093799 2.479674 3.673033 1.781188 8 H 2.468953 2.050090 1.105104 2.029706 3.305117 6 7 8 6 H 0.000000 7 H 1.784260 0.000000 8 H 3.125557 2.066713 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.2883769 4.6654908 4.3768834 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5367514640 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.006959 0.000453 -0.004546 Rot= 0.999995 0.001668 0.001077 0.002627 Ang= 0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136480474 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000660632 -0.000094948 0.000453605 2 8 0.000599518 0.000146051 -0.000394372 3 6 0.000879383 -0.000000094 -0.000698202 4 8 -0.000810536 -0.000038827 0.000622019 5 1 -0.000006801 -0.000007779 -0.000004281 6 1 0.000000798 0.000002056 0.000011393 7 1 0.000001742 -0.000004596 0.000002870 8 1 -0.000003473 -0.000001863 0.000006968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000879383 RMS 0.000381555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001244747 RMS 0.000323352 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 175 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.08D-06 DEPred=-3.03D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 5.27D-02 DXNew= 8.4853D-01 1.5796D-01 Trust test= 1.02D+00 RLast= 5.27D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00116 0.04386 0.10017 0.10578 0.15350 Eigenvalues --- 0.16258 0.17724 0.19704 0.23009 0.27500 Eigenvalues --- 0.33519 0.34764 0.34810 0.35112 0.36010 Eigenvalues --- 0.40411 0.922971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.24890753D-08 EMin= 1.15556223D-03 Quartic linear search produced a step of 0.01939. Iteration 1 RMS(Cart)= 0.00074166 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70839 0.00000 -0.00000 0.00000 0.00000 2.70839 R2 2.05683 0.00001 0.00000 0.00001 0.00002 2.05684 R3 2.06002 -0.00001 -0.00000 -0.00002 -0.00002 2.06000 R4 2.06477 0.00001 -0.00000 0.00001 0.00001 2.06478 R5 2.54318 0.00000 -0.00000 0.00001 0.00000 2.54318 R6 2.25518 -0.00000 -0.00000 -0.00000 -0.00000 2.25518 R7 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08835 A1 1.87931 0.00002 0.00002 0.00011 0.00014 1.87945 A2 1.90061 -0.00001 -0.00002 -0.00010 -0.00013 1.90048 A3 1.94199 -0.00000 0.00000 -0.00001 -0.00001 1.94198 A4 1.91648 0.00000 0.00000 0.00000 0.00000 1.91648 A5 1.91121 -0.00000 0.00000 0.00001 0.00001 1.91122 A6 1.91390 0.00000 -0.00000 -0.00001 -0.00002 1.91388 A7 2.05937 -0.00001 0.00002 -0.00005 -0.00004 2.05934 A8 2.14406 0.00000 -0.00000 0.00001 0.00001 2.14406 A9 1.97523 0.00000 -0.00000 0.00002 0.00002 1.97525 A10 2.16390 -0.00001 0.00000 -0.00002 -0.00002 2.16387 D1 2.32182 -0.00000 -0.00057 -0.00104 -0.00161 2.32021 D2 -1.88423 0.00000 -0.00057 -0.00103 -0.00159 -1.88582 D3 0.22734 -0.00001 -0.00059 -0.00112 -0.00170 0.22564 D4 3.03687 0.00124 0.00000 0.00000 0.00000 3.03687 D5 -0.10614 0.00068 0.00015 -0.00006 0.00009 -0.10605 D6 3.14002 -0.00063 0.00016 -0.00007 0.00010 3.14011 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001788 0.001800 YES RMS Displacement 0.000742 0.001200 YES Predicted change in Energy=-7.433226D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0884 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0901 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.6764 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.8967 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2676 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8061 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5042 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6583 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9933 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8454 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1725 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9821 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 133.0304 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -107.9585 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 13.0256 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 174.0 -DE/DX = 0.0012 ! ! D5 D(1,2,3,8) -6.0815 -DE/DX = 0.0007 ! ! D6 D(2,3,4,8) 179.9097 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410007 RMS(Int)= 0.00216967 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216962 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216962 Iteration 1 RMS(Cart)= 0.00145713 RMS(Int)= 0.00077109 Iteration 2 RMS(Cart)= 0.00051788 RMS(Int)= 0.00085487 Iteration 3 RMS(Cart)= 0.00018406 RMS(Int)= 0.00091914 Iteration 4 RMS(Cart)= 0.00006541 RMS(Int)= 0.00094533 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095501 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095849 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095974 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096018 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.037133 -0.084653 0.092531 2 8 0 0.606022 0.775852 1.087527 3 6 0 1.364978 0.216002 2.047588 4 8 0 1.950557 0.857430 2.866035 5 1 0 -1.012768 0.181910 -0.013979 6 1 0 0.556770 0.076320 -0.852135 7 1 0 0.119258 -1.134790 0.382905 8 1 0 1.379346 -0.888071 2.002028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433221 0.000000 3 C 2.382397 1.345795 0.000000 4 O 3.498720 2.231036 1.193394 0.000000 5 H 1.088436 2.046109 3.147204 4.187136 0.000000 6 H 1.090104 2.062536 3.013487 4.046920 1.782442 7 H 1.092633 2.093796 2.479440 3.672674 1.781207 8 H 2.468439 2.050117 1.105105 2.029671 3.306259 6 7 8 6 H 0.000000 7 H 1.784244 0.000000 8 H 3.122967 2.066458 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.3515336 4.6649175 4.3756200 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5353403381 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004721 0.000513 -0.002848 Rot= 0.999999 0.000040 0.001067 0.000178 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136508127 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444080 -0.000092323 0.000304992 2 8 0.000653414 0.000111968 -0.000405336 3 6 -0.000008682 -0.000028303 -0.000009354 4 8 -0.000397056 -0.000012488 0.000280640 5 1 0.000008864 0.000011273 0.000038136 6 1 -0.000037077 -0.000014802 -0.000031740 7 1 -0.000005807 0.000010871 -0.000001969 8 1 0.000230424 0.000013803 -0.000175370 ------------------------------------------------------------------- Cartesian Forces: Max 0.000653414 RMS 0.000226249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000792310 RMS 0.000221991 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 176 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00116 0.04387 0.10017 0.10579 0.15350 Eigenvalues --- 0.16258 0.17722 0.19704 0.23008 0.27500 Eigenvalues --- 0.33519 0.34764 0.34810 0.35112 0.36010 Eigenvalues --- 0.40410 0.922971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.26553142D-06 EMin= 1.15562173D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01302594 RMS(Int)= 0.00010402 Iteration 2 RMS(Cart)= 0.00012783 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000340 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70839 0.00003 0.00000 -0.00009 -0.00009 2.70831 R2 2.05685 -0.00001 0.00000 0.00022 0.00022 2.05707 R3 2.06000 0.00001 0.00000 -0.00019 -0.00019 2.05981 R4 2.06478 -0.00001 0.00000 -0.00004 -0.00004 2.06474 R5 2.54318 -0.00002 0.00000 -0.00009 -0.00009 2.54309 R6 2.25519 -0.00001 0.00000 -0.00002 -0.00002 2.25517 R7 2.08835 -0.00000 0.00000 -0.00002 -0.00002 2.08832 A1 1.87945 -0.00008 0.00000 0.00142 0.00142 1.88086 A2 1.90048 0.00009 0.00000 -0.00134 -0.00134 1.89914 A3 1.94198 0.00000 0.00000 0.00003 0.00003 1.94201 A4 1.91648 -0.00001 0.00000 0.00002 0.00002 1.91650 A5 1.91122 -0.00000 0.00000 0.00012 0.00012 1.91134 A6 1.91388 -0.00000 0.00000 -0.00023 -0.00023 1.91365 A7 2.05934 0.00004 0.00000 0.00089 0.00089 2.06022 A8 2.14405 -0.00002 0.00000 -0.00007 -0.00008 2.14397 A9 1.97527 0.00001 0.00000 -0.00001 -0.00002 1.97525 A10 2.16382 0.00001 0.00000 0.00014 0.00013 2.16396 D1 2.32021 -0.00004 0.00000 -0.03133 -0.03133 2.28888 D2 -1.88582 -0.00004 0.00000 -0.03125 -0.03125 -1.91707 D3 0.22564 0.00001 0.00000 -0.03240 -0.03240 0.19324 D4 3.05433 0.00079 0.00000 0.00000 0.00000 3.05433 D5 -0.09643 0.00069 0.00000 0.00778 0.00777 -0.08866 D6 3.13143 -0.00012 0.00000 0.00862 0.00862 3.14005 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.027863 0.001800 NO RMS Displacement 0.013029 0.001200 NO Predicted change in Energy=-3.143011D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039682 -0.084342 0.090498 2 8 0 0.617218 0.776936 1.079760 3 6 0 1.361513 0.215738 2.050386 4 8 0 1.952663 0.856851 2.865057 5 1 0 -1.013148 0.176051 -0.002743 6 1 0 0.546916 0.082160 -0.859820 7 1 0 0.131851 -1.134697 0.376968 8 1 0 1.364602 -0.888696 2.012394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433173 0.000000 3 C 2.382950 1.345747 0.000000 4 O 3.499074 2.230938 1.193386 0.000000 5 H 1.088554 2.047186 3.139416 4.181364 0.000000 6 H 1.090006 2.061461 3.025014 4.055980 1.782469 7 H 1.092615 2.093762 2.477110 3.670450 1.781366 8 H 2.469025 2.050054 1.105092 2.029725 3.293655 6 7 8 6 H 0.000000 7 H 1.784003 0.000000 8 H 3.140188 2.062719 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.3825921 4.6639912 4.3749427 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5341633209 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.03D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.007412 0.000359 -0.004845 Rot= 0.999994 0.001789 0.001136 0.002792 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136511316 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000547694 -0.000063870 0.000371889 2 8 0.000497348 0.000104233 -0.000326346 3 6 0.000732147 -0.000004207 -0.000565626 4 8 -0.000674085 -0.000025124 0.000503792 5 1 -0.000006409 -0.000007169 -0.000004198 6 1 0.000000761 0.000002302 0.000011254 7 1 0.000001666 -0.000004294 0.000002797 8 1 -0.000003733 -0.000001871 0.000006438 ------------------------------------------------------------------- Cartesian Forces: Max 0.000732147 RMS 0.000314392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001024497 RMS 0.000266175 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 176 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.19D-06 DEPred=-3.14D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.61D-02 DXNew= 8.4853D-01 1.6830D-01 Trust test= 1.01D+00 RLast= 5.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.04434 0.10019 0.10604 0.15351 Eigenvalues --- 0.16264 0.17813 0.19780 0.23021 0.27503 Eigenvalues --- 0.33520 0.34764 0.34810 0.35134 0.36012 Eigenvalues --- 0.40411 0.922951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.15799848D-08 EMin= 1.11246724D-03 Quartic linear search produced a step of 0.01778. Iteration 1 RMS(Cart)= 0.00069393 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70831 0.00000 -0.00000 0.00001 0.00001 2.70831 R2 2.05707 0.00000 0.00000 0.00001 0.00002 2.05709 R3 2.05981 -0.00001 -0.00000 -0.00002 -0.00002 2.05979 R4 2.06474 0.00000 -0.00000 0.00001 0.00001 2.06475 R5 2.54309 0.00000 -0.00000 0.00001 0.00001 2.54310 R6 2.25517 -0.00000 -0.00000 -0.00000 -0.00000 2.25517 R7 2.08832 0.00000 -0.00000 0.00000 0.00000 2.08832 A1 1.88086 0.00002 0.00003 0.00011 0.00013 1.88100 A2 1.89914 -0.00001 -0.00002 -0.00010 -0.00012 1.89902 A3 1.94201 -0.00000 0.00000 -0.00001 -0.00001 1.94200 A4 1.91650 0.00000 0.00000 0.00000 0.00000 1.91650 A5 1.91134 -0.00000 0.00000 0.00001 0.00001 1.91136 A6 1.91365 0.00000 -0.00000 -0.00001 -0.00001 1.91364 A7 2.06022 -0.00002 0.00002 -0.00008 -0.00006 2.06016 A8 2.14397 0.00000 -0.00000 0.00001 0.00001 2.14398 A9 1.97525 0.00000 -0.00000 0.00001 0.00001 1.97526 A10 2.16396 -0.00001 0.00000 -0.00002 -0.00002 2.16394 D1 2.28888 -0.00000 -0.00056 -0.00094 -0.00150 2.28738 D2 -1.91707 0.00000 -0.00056 -0.00094 -0.00149 -1.91856 D3 0.19324 -0.00001 -0.00058 -0.00102 -0.00159 0.19164 D4 3.05433 0.00102 0.00000 0.00000 0.00000 3.05433 D5 -0.08866 0.00056 0.00014 -0.00006 0.00008 -0.08858 D6 3.14005 -0.00052 0.00015 -0.00006 0.00009 3.14014 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001701 0.001800 YES RMS Displacement 0.000694 0.001200 YES Predicted change in Energy=-6.834738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,6) 1.09 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.7655 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.8128 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2688 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8074 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.512 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6442 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0421 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8407 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1735 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9857 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 131.1433 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -109.8401 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 11.0718 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 175.0 -DE/DX = 0.001 ! ! D5 D(1,2,3,8) -5.0796 -DE/DX = 0.0006 ! ! D6 D(2,3,4,8) 179.9117 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409968 RMS(Int)= 0.00216969 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216964 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216964 Iteration 1 RMS(Cart)= 0.00145704 RMS(Int)= 0.00077112 Iteration 2 RMS(Cart)= 0.00051785 RMS(Int)= 0.00085489 Iteration 3 RMS(Cart)= 0.00018405 RMS(Int)= 0.00091918 Iteration 4 RMS(Cart)= 0.00006541 RMS(Int)= 0.00094536 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095504 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095853 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095977 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096021 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.039266 -0.084397 0.090753 2 8 0 0.621340 0.777413 1.076893 3 6 0 1.364205 0.215938 2.048458 4 8 0 1.944807 0.856478 2.871131 5 1 0 -1.012940 0.178981 -0.001261 6 1 0 0.545334 0.078336 -0.860825 7 1 0 0.128760 -1.134358 0.379519 8 1 0 1.370524 -0.888391 2.007833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433178 0.000000 3 C 2.382913 1.345750 0.000000 4 O 3.499547 2.230943 1.193390 0.000000 5 H 1.088564 2.047293 3.139034 4.178265 0.000000 6 H 1.089994 2.061368 3.025460 4.060976 1.782469 7 H 1.092618 2.093761 2.476889 3.670093 1.781385 8 H 2.468572 2.050080 1.105094 2.029692 3.294941 6 7 8 6 H 0.000000 7 H 1.783988 0.000000 8 H 3.137626 2.062494 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.4335094 4.6635600 4.3739334 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5330950651 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004676 0.000420 -0.002871 Rot= 0.999999 0.000044 0.001065 0.000162 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136532976 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000328631 -0.000062157 0.000221434 2 8 0.000547179 0.000072653 -0.000339117 3 6 -0.000164870 -0.000023233 0.000115053 4 8 -0.000253264 -0.000004518 0.000168867 5 1 0.000009784 0.000011860 0.000039726 6 1 -0.000037344 -0.000014914 -0.000031640 7 1 -0.000005415 0.000009464 -0.000001478 8 1 0.000232562 0.000010844 -0.000172845 ------------------------------------------------------------------- Cartesian Forces: Max 0.000547179 RMS 0.000182899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570134 RMS 0.000169856 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 177 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00111 0.04435 0.10018 0.10605 0.15351 Eigenvalues --- 0.16265 0.17811 0.19779 0.23021 0.27503 Eigenvalues --- 0.33520 0.34764 0.34810 0.35134 0.36012 Eigenvalues --- 0.40410 0.922951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48056771D-06 EMin= 1.11252270D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01385756 RMS(Int)= 0.00011707 Iteration 2 RMS(Cart)= 0.00014391 RMS(Int)= 0.00000349 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000349 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70831 0.00002 0.00000 -0.00009 -0.00009 2.70823 R2 2.05709 -0.00001 0.00000 0.00024 0.00024 2.05733 R3 2.05979 0.00001 0.00000 -0.00021 -0.00021 2.05958 R4 2.06475 -0.00001 0.00000 -0.00003 -0.00003 2.06472 R5 2.54310 -0.00001 0.00000 -0.00007 -0.00007 2.54302 R6 2.25518 -0.00001 0.00000 -0.00002 -0.00002 2.25516 R7 2.08832 -0.00000 0.00000 -0.00002 -0.00002 2.08830 A1 1.88100 -0.00008 0.00000 0.00154 0.00154 1.88254 A2 1.89902 0.00009 0.00000 -0.00147 -0.00147 1.89755 A3 1.94200 0.00000 0.00000 0.00003 0.00003 1.94202 A4 1.91650 -0.00001 0.00000 0.00002 0.00002 1.91653 A5 1.91136 -0.00000 0.00000 0.00014 0.00014 1.91150 A6 1.91364 -0.00000 0.00000 -0.00025 -0.00025 1.91339 A7 2.06016 0.00003 0.00000 0.00081 0.00081 2.06097 A8 2.14397 -0.00002 0.00000 -0.00005 -0.00006 2.14391 A9 1.97528 0.00001 0.00000 -0.00001 -0.00002 1.97526 A10 2.16389 0.00001 0.00000 0.00013 0.00012 2.16401 D1 2.28738 -0.00004 0.00000 -0.03316 -0.03316 2.25423 D2 -1.91856 -0.00004 0.00000 -0.03307 -0.03307 -1.95164 D3 0.19164 0.00001 0.00000 -0.03433 -0.03433 0.15732 D4 3.07178 0.00057 0.00000 0.00000 0.00000 3.07178 D5 -0.07895 0.00056 0.00000 0.00788 0.00788 -0.07107 D6 3.13146 -0.00001 0.00000 0.00873 0.00873 3.14020 Item Value Threshold Converged? Maximum Force 0.000277 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.029928 0.001800 NO RMS Displacement 0.013860 0.001200 NO Predicted change in Energy=-3.252007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041991 -0.084136 0.088635 2 8 0 0.633238 0.778254 1.068724 3 6 0 1.360558 0.215723 2.051323 4 8 0 1.947063 0.855999 2.869992 5 1 0 -1.013083 0.172779 0.010780 6 1 0 0.534837 0.084622 -0.868690 7 1 0 0.142006 -1.134374 0.372853 8 1 0 1.354687 -0.888867 2.018885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433131 0.000000 3 C 2.383418 1.345711 0.000000 4 O 3.499872 2.230862 1.193381 0.000000 5 H 1.088691 2.048467 3.130469 4.171852 0.000000 6 H 1.089884 2.060190 3.037348 4.070276 1.782498 7 H 1.092604 2.093727 2.474853 3.668177 1.781566 8 H 2.469135 2.050021 1.105082 2.029742 3.281145 6 7 8 6 H 0.000000 7 H 1.783732 0.000000 8 H 3.155618 2.059196 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.4617692 4.6627018 4.3733124 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5319400353 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.007831 0.000243 -0.005117 Rot= 0.999993 0.001904 0.001189 0.002943 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136536268 A.U. after 9 cycles NFock= 9 Conv=0.14D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000435971 -0.000040381 0.000292899 2 8 0.000396609 0.000071590 -0.000258750 3 6 0.000585271 -0.000008106 -0.000440822 4 8 -0.000538676 -0.000013827 0.000391656 5 1 -0.000005663 -0.000006140 -0.000003916 6 1 0.000000584 0.000002459 0.000010688 7 1 0.000001517 -0.000003741 0.000002619 8 1 -0.000003670 -0.000001854 0.000005626 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585271 RMS 0.000248984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000810276 RMS 0.000210575 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 177 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.29D-06 DEPred=-3.25D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.93D-02 DXNew= 8.4853D-01 1.7788D-01 Trust test= 1.01D+00 RLast= 5.93D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00108 0.04473 0.10019 0.10626 0.15353 Eigenvalues --- 0.16270 0.17889 0.19853 0.23040 0.27505 Eigenvalues --- 0.33521 0.34764 0.34810 0.35153 0.36014 Eigenvalues --- 0.40410 0.922941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03439143D-08 EMin= 1.07738843D-03 Quartic linear search produced a step of 0.01545. Iteration 1 RMS(Cart)= 0.00061695 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70823 0.00000 -0.00000 0.00001 0.00001 2.70824 R2 2.05733 0.00000 0.00000 0.00001 0.00002 2.05734 R3 2.05958 -0.00001 -0.00000 -0.00002 -0.00002 2.05956 R4 2.06472 0.00000 -0.00000 0.00000 0.00000 2.06473 R5 2.54302 0.00000 -0.00000 0.00001 0.00000 2.54303 R6 2.25516 -0.00000 -0.00000 0.00000 0.00000 2.25516 R7 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08830 A1 1.88254 0.00002 0.00002 0.00010 0.00012 1.88266 A2 1.89755 -0.00001 -0.00002 -0.00009 -0.00011 1.89743 A3 1.94202 -0.00000 0.00000 -0.00001 -0.00001 1.94201 A4 1.91653 0.00000 0.00000 -0.00000 -0.00000 1.91652 A5 1.91150 -0.00000 0.00000 0.00001 0.00001 1.91151 A6 1.91339 0.00000 -0.00000 -0.00000 -0.00001 1.91338 A7 2.06097 -0.00002 0.00001 -0.00010 -0.00009 2.06089 A8 2.14391 0.00000 -0.00000 0.00001 0.00001 2.14392 A9 1.97526 0.00000 -0.00000 0.00001 0.00001 1.97527 A10 2.16401 -0.00000 0.00000 -0.00002 -0.00002 2.16399 D1 2.25423 -0.00000 -0.00051 -0.00082 -0.00133 2.25290 D2 -1.95164 0.00000 -0.00051 -0.00081 -0.00133 -1.95296 D3 0.15732 -0.00001 -0.00053 -0.00089 -0.00142 0.15590 D4 3.07178 0.00081 0.00000 0.00000 0.00000 3.07178 D5 -0.07107 0.00044 0.00012 -0.00005 0.00007 -0.07100 D6 3.14020 -0.00041 0.00013 -0.00005 0.00008 3.14028 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001542 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-6.001040D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0887 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0899 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.8615 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.7215 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2697 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8088 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5208 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6293 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.085 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.837 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1741 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9889 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 129.1576 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -111.8205 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 9.0135 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 176.0 -DE/DX = 0.0008 ! ! D5 D(1,2,3,8) -4.0722 -DE/DX = 0.0004 ! ! D6 D(2,3,4,8) 179.92 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409935 RMS(Int)= 0.00216971 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216966 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216966 Iteration 1 RMS(Cart)= 0.00145696 RMS(Int)= 0.00077114 Iteration 2 RMS(Cart)= 0.00051784 RMS(Int)= 0.00085492 Iteration 3 RMS(Cart)= 0.00018405 RMS(Int)= 0.00091921 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094539 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095507 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095856 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095981 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096025 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041567 -0.084177 0.088912 2 8 0 0.637320 0.778628 1.065911 3 6 0 1.363275 0.215869 2.049394 4 8 0 1.939090 0.855730 2.875944 5 1 0 -1.012842 0.175841 0.012233 6 1 0 0.533313 0.080825 -0.869621 7 1 0 0.138812 -1.134062 0.375399 8 1 0 1.360762 -0.888655 2.014327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433138 0.000000 3 C 2.383365 1.345713 0.000000 4 O 3.500224 2.230867 1.193386 0.000000 5 H 1.088700 2.048567 3.130105 4.168572 0.000000 6 H 1.089873 2.060105 3.037716 4.075039 1.782496 7 H 1.092607 2.093729 2.474648 3.667833 1.781584 8 H 2.468742 2.050047 1.105084 2.029711 3.282610 6 7 8 6 H 0.000000 7 H 1.783719 0.000000 8 H 3.153049 2.058998 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5002543 4.6624143 4.3725580 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5312147581 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004617 0.000323 -0.002884 Rot= 0.999999 0.000045 0.001060 0.000139 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136552094 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214985 -0.000038991 0.000140692 2 8 0.000442813 0.000041761 -0.000273791 3 6 -0.000320545 -0.000016249 0.000231688 4 8 -0.000110710 0.000000127 0.000063272 5 1 0.000010923 0.000012630 0.000041323 6 1 -0.000037558 -0.000015029 -0.000031713 7 1 -0.000004972 0.000008098 -0.000000944 8 1 0.000235033 0.000007653 -0.000170528 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442813 RMS 0.000158426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000445565 RMS 0.000124097 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 178 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00108 0.04474 0.10019 0.10627 0.15352 Eigenvalues --- 0.16270 0.17887 0.19852 0.23039 0.27505 Eigenvalues --- 0.33521 0.34764 0.34810 0.35153 0.36014 Eigenvalues --- 0.40409 0.922941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.67784642D-06 EMin= 1.07743991D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01457549 RMS(Int)= 0.00012899 Iteration 2 RMS(Cart)= 0.00015858 RMS(Int)= 0.00000358 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000358 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70824 0.00002 0.00000 -0.00008 -0.00008 2.70816 R2 2.05734 -0.00001 0.00000 0.00026 0.00026 2.05760 R3 2.05956 0.00001 0.00000 -0.00023 -0.00023 2.05933 R4 2.06473 -0.00001 0.00000 -0.00002 -0.00002 2.06471 R5 2.54303 -0.00001 0.00000 -0.00006 -0.00006 2.54297 R6 2.25517 -0.00001 0.00000 -0.00002 -0.00002 2.25516 R7 2.08831 -0.00000 0.00000 -0.00002 -0.00002 2.08829 A1 1.88266 -0.00008 0.00000 0.00166 0.00166 1.88432 A2 1.89743 0.00009 0.00000 -0.00159 -0.00159 1.89584 A3 1.94201 0.00000 0.00000 0.00002 0.00002 1.94203 A4 1.91653 -0.00000 0.00000 0.00002 0.00003 1.91655 A5 1.91151 0.00000 0.00000 0.00016 0.00016 1.91167 A6 1.91338 -0.00000 0.00000 -0.00026 -0.00026 1.91313 A7 2.06089 0.00002 0.00000 0.00071 0.00071 2.06159 A8 2.14391 -0.00001 0.00000 -0.00004 -0.00005 2.14386 A9 1.97529 0.00001 0.00000 -0.00002 -0.00003 1.97527 A10 2.16395 0.00001 0.00000 0.00012 0.00011 2.16406 D1 2.25290 -0.00004 0.00000 -0.03474 -0.03474 2.21816 D2 -1.95296 -0.00004 0.00000 -0.03465 -0.03465 -1.98761 D3 0.15590 0.00001 0.00000 -0.03600 -0.03600 0.11990 D4 3.08923 0.00035 0.00000 0.00000 0.00000 3.08923 D5 -0.06138 0.00045 0.00000 0.00798 0.00798 -0.05340 D6 3.13160 0.00010 0.00000 0.00884 0.00884 3.14044 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.031744 0.001800 NO RMS Displacement 0.014578 0.001200 NO Predicted change in Energy=-3.352064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044451 -0.083983 0.086733 2 8 0 0.649835 0.779179 1.057413 3 6 0 1.359459 0.215716 2.052303 4 8 0 1.941471 0.855366 2.874652 5 1 0 -1.012703 0.169351 0.024996 6 1 0 0.522253 0.087508 -0.877558 7 1 0 0.152567 -1.134201 0.368018 8 1 0 1.343964 -0.888935 2.025944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433094 0.000000 3 C 2.383806 1.345683 0.000000 4 O 3.500508 2.230804 1.193377 0.000000 5 H 1.088836 2.049831 3.120780 4.161526 0.000000 6 H 1.089753 2.058834 3.049825 4.084467 1.782524 7 H 1.092597 2.093697 2.472990 3.666302 1.781787 8 H 2.469255 2.049994 1.105075 2.029755 3.267666 6 7 8 6 H 0.000000 7 H 1.783452 0.000000 8 H 3.171589 2.056284 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5247855 4.6616551 4.3720146 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5301325446 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008191 0.000107 -0.005347 Rot= 0.999993 0.002007 0.001235 0.003072 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136555478 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325402 -0.000024352 0.000216615 2 8 0.000297212 0.000047845 -0.000191659 3 6 0.000438550 -0.000010925 -0.000323189 4 8 -0.000404092 -0.000005592 0.000285201 5 1 -0.000004546 -0.000004744 -0.000003461 6 1 0.000000324 0.000002520 0.000009569 7 1 0.000001294 -0.000002982 0.000002341 8 1 -0.000003340 -0.000001770 0.000004582 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438550 RMS 0.000185126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000601421 RMS 0.000156394 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 178 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.38D-06 DEPred=-3.35D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 8.4853D-01 1.8618D-01 Trust test= 1.01D+00 RLast= 6.21D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.04504 0.10019 0.10643 0.15354 Eigenvalues --- 0.16274 0.17948 0.19916 0.23066 0.27506 Eigenvalues --- 0.33523 0.34765 0.34810 0.35171 0.36013 Eigenvalues --- 0.40408 0.922921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.05082192D-03 Quartic linear search produced a step of 0.01255. Iteration 1 RMS(Cart)= 0.00051692 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70816 0.00000 -0.00000 0.00002 0.00002 2.70817 R2 2.05760 0.00000 0.00000 0.00001 0.00001 2.05761 R3 2.05933 -0.00001 -0.00000 -0.00002 -0.00002 2.05931 R4 2.06471 0.00000 -0.00000 0.00000 0.00000 2.06471 R5 2.54297 -0.00000 -0.00000 0.00001 0.00000 2.54298 R6 2.25516 -0.00000 -0.00000 0.00000 0.00000 2.25516 R7 2.08829 0.00000 -0.00000 0.00000 0.00000 2.08829 A1 1.88432 0.00001 0.00002 0.00008 0.00010 1.88442 A2 1.89584 -0.00001 -0.00002 -0.00008 -0.00010 1.89574 A3 1.94203 -0.00000 0.00000 -0.00001 -0.00001 1.94203 A4 1.91655 0.00000 0.00000 -0.00000 -0.00000 1.91655 A5 1.91167 -0.00000 0.00000 0.00001 0.00001 1.91169 A6 1.91313 0.00000 -0.00000 -0.00000 -0.00000 1.91312 A7 2.06159 -0.00003 0.00001 -0.00012 -0.00011 2.06148 A8 2.14386 0.00000 -0.00000 0.00000 0.00000 2.14386 A9 1.97527 0.00000 -0.00000 0.00001 0.00001 1.97528 A10 2.16406 -0.00000 0.00000 -0.00002 -0.00002 2.16404 D1 2.21816 -0.00000 -0.00044 -0.00067 -0.00110 2.21706 D2 -1.98761 0.00000 -0.00043 -0.00067 -0.00111 -1.98872 D3 0.11990 -0.00000 -0.00045 -0.00073 -0.00118 0.11872 D4 3.08923 0.00060 0.00000 0.00000 0.00000 3.08923 D5 -0.05340 0.00033 0.00010 -0.00004 0.00006 -0.05334 D6 3.14044 -0.00030 0.00011 -0.00004 0.00007 3.14051 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001323 0.001800 YES RMS Displacement 0.000517 0.001200 YES Predicted change in Energy=-5.123167D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0888 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0898 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.9633 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.6238 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2703 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8102 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5307 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6141 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1206 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8342 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1744 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9915 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 127.0912 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -113.8819 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 6.8696 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 177.0 -DE/DX = 0.0006 ! ! D5 D(1,2,3,8) -3.0596 -DE/DX = 0.0003 ! ! D6 D(2,3,4,8) 179.9339 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409907 RMS(Int)= 0.00216973 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216968 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216968 Iteration 1 RMS(Cart)= 0.00145690 RMS(Int)= 0.00077116 Iteration 2 RMS(Cart)= 0.00051783 RMS(Int)= 0.00085494 Iteration 3 RMS(Cart)= 0.00018405 RMS(Int)= 0.00091923 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094542 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095510 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095859 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095984 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096028 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044015 -0.084010 0.087034 2 8 0 0.653858 0.779448 1.054669 3 6 0 1.362204 0.215805 2.050371 4 8 0 1.933376 0.855208 2.880484 5 1 0 -1.012429 0.172559 0.026402 6 1 0 0.520805 0.083731 -0.878406 7 1 0 0.149247 -1.133917 0.370572 8 1 0 1.350221 -0.888825 2.021375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433104 0.000000 3 C 2.383737 1.345685 0.000000 4 O 3.500739 2.230808 1.193382 0.000000 5 H 1.088843 2.049917 3.120449 4.158072 0.000000 6 H 1.089743 2.058763 3.050103 4.088983 1.782519 7 H 1.092599 2.093702 2.472800 3.665978 1.781804 8 H 2.468922 2.050019 1.105076 2.029727 3.269338 6 7 8 6 H 0.000000 7 H 1.783443 0.000000 8 H 3.168995 2.056103 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5507583 4.6615105 4.3715145 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5297495800 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004546 0.000221 -0.002889 Rot= 0.999999 0.000044 0.001053 0.000111 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136565615 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000102987 -0.000022802 0.000062728 2 8 0.000340183 0.000019318 -0.000209549 3 6 -0.000475988 -0.000007010 0.000340830 4 8 0.000030940 0.000001123 -0.000036273 5 1 0.000012237 0.000013539 0.000042867 6 1 -0.000037696 -0.000015153 -0.000031871 7 1 -0.000004472 0.000006754 -0.000000355 8 1 0.000237784 0.000004232 -0.000168377 ------------------------------------------------------------------- Cartesian Forces: Max 0.000475988 RMS 0.000159418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330226 RMS 0.000091535 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 179 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00105 0.04505 0.10019 0.10644 0.15354 Eigenvalues --- 0.16274 0.17946 0.19915 0.23066 0.27506 Eigenvalues --- 0.33523 0.34765 0.34810 0.35171 0.36014 Eigenvalues --- 0.40408 0.922921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.84442726D-06 EMin= 1.05086976D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01514425 RMS(Int)= 0.00013886 Iteration 2 RMS(Cart)= 0.00017074 RMS(Int)= 0.00000366 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000366 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70817 0.00002 0.00000 -0.00007 -0.00007 2.70810 R2 2.05762 -0.00001 0.00000 0.00027 0.00027 2.05788 R3 2.05932 0.00001 0.00000 -0.00025 -0.00025 2.05907 R4 2.06471 -0.00001 0.00000 -0.00001 -0.00001 2.06470 R5 2.54298 -0.00001 0.00000 -0.00004 -0.00004 2.54294 R6 2.25517 -0.00001 0.00000 -0.00002 -0.00002 2.25515 R7 2.08829 -0.00000 0.00000 -0.00001 -0.00001 2.08828 A1 1.88442 -0.00008 0.00000 0.00175 0.00175 1.88616 A2 1.89574 0.00009 0.00000 -0.00169 -0.00169 1.89405 A3 1.94203 0.00000 0.00000 0.00001 0.00001 1.94204 A4 1.91655 -0.00000 0.00000 0.00003 0.00003 1.91657 A5 1.91169 0.00000 0.00000 0.00018 0.00018 1.91186 A6 1.91312 -0.00000 0.00000 -0.00026 -0.00026 1.91286 A7 2.06148 0.00002 0.00000 0.00058 0.00058 2.06206 A8 2.14386 -0.00001 0.00000 -0.00002 -0.00003 2.14383 A9 1.97530 0.00000 0.00000 -0.00002 -0.00003 1.97527 A10 2.16400 0.00001 0.00000 0.00011 0.00010 2.16409 D1 2.21706 -0.00004 0.00000 -0.03599 -0.03599 2.18107 D2 -1.98872 -0.00004 0.00000 -0.03591 -0.03591 -2.02463 D3 0.11872 0.00001 0.00000 -0.03733 -0.03733 0.08138 D4 3.10669 0.00014 0.00000 0.00000 0.00000 3.10669 D5 -0.04372 0.00033 0.00000 0.00806 0.00806 -0.03566 D6 3.13183 0.00021 0.00000 0.00893 0.00893 3.14076 Item Value Threshold Converged? Maximum Force 0.000278 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.033220 0.001800 NO RMS Displacement 0.015146 0.001200 NO Predicted change in Energy=-3.436572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047033 -0.083896 0.084824 2 8 0 0.666873 0.779671 1.045931 3 6 0 1.358241 0.215723 2.053295 4 8 0 1.935849 0.854968 2.879052 5 1 0 -1.011969 0.165850 0.039768 6 1 0 0.509290 0.090743 -0.886297 7 1 0 0.163337 -1.134190 0.362519 8 1 0 1.332642 -0.888870 2.033408 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433066 0.000000 3 C 2.384097 1.345663 0.000000 4 O 3.500972 2.230763 1.193373 0.000000 5 H 1.088985 2.051256 3.110414 4.150427 0.000000 6 H 1.089613 2.057416 3.062277 4.098410 1.782545 7 H 1.092593 2.093673 2.471596 3.664899 1.782026 8 H 2.469363 2.049973 1.105069 2.029765 3.253342 6 7 8 6 H 0.000000 7 H 1.783167 0.000000 8 H 3.187824 2.054099 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5706525 4.6608808 4.3710694 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5287915118 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008475 -0.000044 -0.005525 Rot= 0.999992 0.002092 0.001271 0.003172 Ang= 0.46 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136569073 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000215679 -0.000015412 0.000142678 2 8 0.000198819 0.000032585 -0.000125218 3 6 0.000291525 -0.000011985 -0.000212049 4 8 -0.000269697 -0.000000840 0.000184067 5 1 -0.000003147 -0.000003092 -0.000002879 6 1 -0.000000009 0.000002478 0.000008004 7 1 0.000001028 -0.000002078 0.000001995 8 1 -0.000002840 -0.000001655 0.000003403 ------------------------------------------------------------------- Cartesian Forces: Max 0.000291525 RMS 0.000122513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000396817 RMS 0.000103381 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 179 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.46D-06 DEPred=-3.44D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 6.43D-02 DXNew= 8.4853D-01 1.9278D-01 Trust test= 1.01D+00 RLast= 6.43D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.04527 0.10017 0.10655 0.15355 Eigenvalues --- 0.16277 0.17991 0.19963 0.23101 0.27506 Eigenvalues --- 0.33524 0.34765 0.34809 0.35185 0.36013 Eigenvalues --- 0.40406 0.922911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.03238401D-03 Quartic linear search produced a step of 0.00954. Iteration 1 RMS(Cart)= 0.00040897 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70810 0.00000 -0.00000 0.00002 0.00002 2.70812 R2 2.05788 0.00000 0.00000 0.00001 0.00001 2.05789 R3 2.05907 -0.00001 -0.00000 -0.00001 -0.00002 2.05905 R4 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R5 2.54294 -0.00000 -0.00000 0.00000 0.00000 2.54294 R6 2.25515 -0.00000 -0.00000 0.00000 0.00000 2.25515 R7 2.08828 0.00000 -0.00000 0.00000 0.00000 2.08828 A1 1.88616 0.00001 0.00002 0.00006 0.00008 1.88624 A2 1.89405 -0.00001 -0.00002 -0.00007 -0.00008 1.89397 A3 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94203 A4 1.91657 0.00000 0.00000 -0.00001 -0.00001 1.91656 A5 1.91186 -0.00000 0.00000 0.00001 0.00002 1.91188 A6 1.91286 0.00000 -0.00000 0.00000 0.00000 1.91286 A7 2.06206 -0.00003 0.00001 -0.00014 -0.00013 2.06193 A8 2.14383 0.00000 -0.00000 0.00000 0.00000 2.14383 A9 1.97527 0.00000 -0.00000 0.00001 0.00001 1.97528 A10 2.16409 -0.00000 0.00000 -0.00002 -0.00002 2.16408 D1 2.18107 -0.00000 -0.00034 -0.00052 -0.00086 2.18021 D2 -2.02463 0.00000 -0.00034 -0.00053 -0.00087 -2.02551 D3 0.08138 -0.00000 -0.00036 -0.00057 -0.00093 0.08046 D4 3.10669 0.00040 0.00000 0.00000 0.00000 3.10669 D5 -0.03566 0.00022 0.00008 -0.00003 0.00005 -0.03561 D6 3.14076 -0.00020 0.00009 -0.00003 0.00005 3.14081 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001076 0.001800 YES RMS Displacement 0.000409 0.001200 YES Predicted change in Energy=-4.407403D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,5) 1.089 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0896 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.0693 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.5211 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2706 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8115 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5417 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5989 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1473 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8322 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1744 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9934 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 124.9661 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -116.003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 4.663 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 178.0 -DE/DX = 0.0004 ! ! D5 D(1,2,3,8) -2.0431 -DE/DX = 0.0002 ! ! D6 D(2,3,4,8) 179.9523 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409887 RMS(Int)= 0.00216975 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216970 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216970 Iteration 1 RMS(Cart)= 0.00145686 RMS(Int)= 0.00077118 Iteration 2 RMS(Cart)= 0.00051782 RMS(Int)= 0.00085496 Iteration 3 RMS(Cart)= 0.00018405 RMS(Int)= 0.00091925 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094544 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095513 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095862 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095986 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096030 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.046585 -0.083907 0.085148 2 8 0 0.670826 0.779835 1.043263 3 6 0 1.361015 0.215753 2.051363 4 8 0 1.927631 0.854929 2.884762 5 1 0 -1.011665 0.169210 0.041116 6 1 0 0.507927 0.086986 -0.887063 7 1 0 0.159882 -1.133936 0.365087 8 1 0 1.339096 -0.888870 2.028823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433077 0.000000 3 C 2.384015 1.345665 0.000000 4 O 3.501084 2.230766 1.193379 0.000000 5 H 1.088991 2.051326 3.110124 4.146806 0.000000 6 H 1.089604 2.057361 3.062465 4.102678 1.782538 7 H 1.092594 2.093682 2.471418 3.664599 1.782041 8 H 2.469093 2.049997 1.105071 2.029740 3.255240 6 7 8 6 H 0.000000 7 H 1.783162 0.000000 8 H 3.185205 2.053928 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5841606 4.6608746 4.3708203 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5287410983 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004471 0.000117 -0.002890 Rot= 0.999999 0.000042 0.001047 0.000081 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136573639 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000007648 -0.000013434 -0.000012630 2 8 0.000239029 0.000005332 -0.000146427 3 6 -0.000631528 0.000004679 0.000442847 4 8 0.000172158 -0.000001754 -0.000130079 5 1 0.000013641 0.000014488 0.000044283 6 1 -0.000037710 -0.000015278 -0.000032004 7 1 -0.000003917 0.000005373 0.000000302 8 1 0.000240679 0.000000595 -0.000166292 ------------------------------------------------------------------- Cartesian Forces: Max 0.000631528 RMS 0.000183846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310709 RMS 0.000085552 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 180 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00103 0.04528 0.10017 0.10656 0.15355 Eigenvalues --- 0.16277 0.17989 0.19961 0.23102 0.27506 Eigenvalues --- 0.33524 0.34765 0.34809 0.35185 0.36013 Eigenvalues --- 0.40406 0.922911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.96989130D-06 EMin= 1.03242887D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01554553 RMS(Int)= 0.00014606 Iteration 2 RMS(Cart)= 0.00017961 RMS(Int)= 0.00000372 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000372 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70812 0.00001 0.00000 -0.00006 -0.00006 2.70807 R2 2.05789 -0.00001 0.00000 0.00028 0.00028 2.05817 R3 2.05905 0.00001 0.00000 -0.00026 -0.00026 2.05879 R4 2.06470 -0.00001 0.00000 -0.00000 -0.00000 2.06470 R5 2.54294 -0.00000 0.00000 -0.00003 -0.00003 2.54291 R6 2.25516 -0.00001 0.00000 -0.00002 -0.00002 2.25514 R7 2.08828 -0.00000 0.00000 -0.00001 -0.00001 2.08827 A1 1.88624 -0.00009 0.00000 0.00181 0.00181 1.88806 A2 1.89397 0.00009 0.00000 -0.00177 -0.00177 1.89220 A3 1.94204 -0.00000 0.00000 0.00001 0.00001 1.94204 A4 1.91656 -0.00000 0.00000 0.00002 0.00002 1.91659 A5 1.91188 0.00000 0.00000 0.00019 0.00019 1.91207 A6 1.91286 -0.00000 0.00000 -0.00026 -0.00026 1.91260 A7 2.06193 0.00001 0.00000 0.00042 0.00042 2.06235 A8 2.14382 -0.00000 0.00000 -0.00000 -0.00001 2.14381 A9 1.97530 0.00000 0.00000 -0.00002 -0.00003 1.97526 A10 2.16403 0.00001 0.00000 0.00009 0.00008 2.16411 D1 2.18021 -0.00004 0.00000 -0.03687 -0.03687 2.14334 D2 -2.02551 -0.00004 0.00000 -0.03680 -0.03680 -2.06231 D3 0.08046 0.00001 0.00000 -0.03827 -0.03827 0.04218 D4 3.12414 -0.00006 0.00000 0.00000 0.00000 3.12414 D5 -0.02599 0.00022 0.00000 0.00812 0.00812 -0.01786 D6 3.13213 0.00031 0.00000 0.00900 0.00900 3.14114 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.034304 0.001800 NO RMS Displacement 0.015546 0.001200 NO Predicted change in Energy=-3.500208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049708 -0.083883 0.082937 2 8 0 0.684208 0.779704 1.034383 3 6 0 1.356932 0.215751 2.054274 4 8 0 1.930159 0.854821 2.883210 5 1 0 -1.010859 0.162357 0.054948 6 1 0 0.496084 0.094249 -0.894792 7 1 0 0.174124 -1.134349 0.356431 8 1 0 1.320943 -0.888650 2.041109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433047 0.000000 3 C 2.384279 1.345652 0.000000 4 O 3.501255 2.230739 1.193371 0.000000 5 H 1.089137 2.052721 3.099450 4.138618 0.000000 6 H 1.089466 2.055956 3.074543 4.111975 1.782560 7 H 1.092592 2.093658 2.470723 3.664023 1.782280 8 H 2.469439 2.049959 1.105065 2.029770 3.238326 6 7 8 6 H 0.000000 7 H 1.782883 0.000000 8 H 3.204060 2.052730 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5986416 4.6604002 4.3704914 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5279526375 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008673 -0.000206 -0.005646 Rot= 0.999992 0.002158 0.001296 0.003240 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136577151 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000106418 -0.000013103 0.000070637 2 8 0.000101020 0.000025448 -0.000059461 3 6 0.000143716 -0.000010783 -0.000106748 4 8 -0.000134769 0.000000125 0.000087784 5 1 -0.000001602 -0.000001353 -0.000002233 6 1 -0.000000374 0.000002348 0.000006164 7 1 0.000000757 -0.000001133 0.000001626 8 1 -0.000002328 -0.000001549 0.000002231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000143716 RMS 0.000060889 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000195110 RMS 0.000051370 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 180 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.51D-06 DEPred=-3.50D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.58D-02 DXNew= 8.4853D-01 1.9746D-01 Trust test= 1.00D+00 RLast= 6.58D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.04543 0.10015 0.10662 0.15357 Eigenvalues --- 0.16279 0.18019 0.19989 0.23146 0.27505 Eigenvalues --- 0.33526 0.34766 0.34809 0.35195 0.36012 Eigenvalues --- 0.40405 0.922901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.02092773D-03 Quartic linear search produced a step of 0.00684. Iteration 1 RMS(Cart)= 0.00030987 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70807 0.00001 -0.00000 0.00003 0.00003 2.70809 R2 2.05817 0.00000 0.00000 0.00000 0.00001 2.05818 R3 2.05879 -0.00001 -0.00000 -0.00001 -0.00001 2.05878 R4 2.06470 0.00000 -0.00000 0.00000 0.00000 2.06470 R5 2.54291 -0.00000 -0.00000 0.00000 0.00000 2.54292 R6 2.25514 -0.00000 -0.00000 0.00000 0.00000 2.25515 R7 2.08827 0.00000 -0.00000 0.00000 0.00000 2.08827 A1 1.88806 0.00001 0.00001 0.00004 0.00005 1.88811 A2 1.89220 -0.00001 -0.00001 -0.00005 -0.00006 1.89214 A3 1.94204 -0.00000 0.00000 -0.00000 -0.00000 1.94204 A4 1.91659 0.00000 0.00000 -0.00001 -0.00001 1.91658 A5 1.91207 0.00000 0.00000 0.00001 0.00002 1.91209 A6 1.91260 0.00000 -0.00000 0.00001 0.00001 1.91261 A7 2.06235 -0.00004 0.00000 -0.00015 -0.00015 2.06220 A8 2.14381 0.00000 -0.00000 0.00000 0.00000 2.14381 A9 1.97526 -0.00000 -0.00000 0.00001 0.00001 1.97528 A10 2.16411 -0.00000 0.00000 -0.00001 -0.00001 2.16410 D1 2.14334 0.00000 -0.00025 -0.00038 -0.00063 2.14271 D2 -2.06231 0.00000 -0.00025 -0.00040 -0.00065 -2.06296 D3 0.04218 -0.00000 -0.00026 -0.00042 -0.00068 0.04150 D4 3.12414 0.00020 0.00000 0.00000 0.00000 3.12414 D5 -0.01786 0.00011 0.00006 -0.00002 0.00004 -0.01783 D6 3.14114 -0.00010 0.00006 -0.00002 0.00004 3.14118 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000840 0.001800 YES RMS Displacement 0.000310 0.001200 YES Predicted change in Energy=-3.942231D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0895 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.1777 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.4151 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2708 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8125 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5536 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.584 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1641 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8311 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1743 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9945 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 122.8046 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -118.1617 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 2.417 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 179.0 -DE/DX = 0.0002 ! ! D5 D(1,2,3,8) -1.0236 -DE/DX = 0.0001 ! ! D6 D(2,3,4,8) 179.9739 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409875 RMS(Int)= 0.00216976 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216971 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216971 Iteration 1 RMS(Cart)= 0.00145684 RMS(Int)= 0.00077119 Iteration 2 RMS(Cart)= 0.00051782 RMS(Int)= 0.00085498 Iteration 3 RMS(Cart)= 0.00018405 RMS(Int)= 0.00091927 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094546 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095515 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095863 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095988 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096032 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049247 -0.083878 0.083282 2 8 0 0.688095 0.779762 1.031788 3 6 0 1.359735 0.215718 2.052346 4 8 0 1.921821 0.854904 2.888797 5 1 0 -1.010528 0.165867 0.056243 6 1 0 0.494802 0.090520 -0.895487 7 1 0 0.170541 -1.134125 0.359011 8 1 0 1.327585 -0.888768 2.036522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433061 0.000000 3 C 2.384187 1.345654 0.000000 4 O 3.501251 2.230741 1.193377 0.000000 5 H 1.089140 2.052772 3.099203 4.134828 0.000000 6 H 1.089460 2.055920 3.074655 4.116002 1.782550 7 H 1.092592 2.093670 2.470555 3.663746 1.782293 8 H 2.469239 2.049982 1.105067 2.029749 3.240452 6 7 8 6 H 0.000000 7 H 1.782882 0.000000 8 H 3.201439 2.052558 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5998317 4.6605257 4.3704887 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5282204218 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004399 0.000011 -0.002893 Rot= 0.999999 0.000041 0.001040 0.000051 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136576230 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000117304 -0.000010709 -0.000085660 2 8 0.000139024 -0.000000148 -0.000084362 3 6 -0.000787588 0.000018843 0.000538200 4 8 0.000313546 -0.000008615 -0.000218577 5 1 0.000015025 0.000015359 0.000045497 6 1 -0.000037547 -0.000015389 -0.000031984 7 1 -0.000003314 0.000003886 0.000001038 8 1 0.000243550 -0.000003227 -0.000164153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000787588 RMS 0.000223199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000412767 RMS 0.000108985 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 181 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00102 0.04544 0.10015 0.10663 0.15356 Eigenvalues --- 0.16279 0.18017 0.19987 0.23146 0.27505 Eigenvalues --- 0.33525 0.34766 0.34809 0.35195 0.36012 Eigenvalues --- 0.40405 0.922901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.04820143D-06 EMin= 1.02097048D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01578080 RMS(Int)= 0.00015037 Iteration 2 RMS(Cart)= 0.00018493 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000376 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70809 0.00001 0.00000 -0.00004 -0.00004 2.70805 R2 2.05818 -0.00001 0.00000 0.00028 0.00028 2.05846 R3 2.05878 0.00001 0.00000 -0.00027 -0.00027 2.05851 R4 2.06470 -0.00000 0.00000 0.00000 0.00000 2.06470 R5 2.54292 0.00000 0.00000 -0.00001 -0.00001 2.54291 R6 2.25516 -0.00001 0.00000 -0.00001 -0.00001 2.25514 R7 2.08827 -0.00000 0.00000 -0.00001 -0.00001 2.08827 A1 1.88811 -0.00009 0.00000 0.00185 0.00185 1.88996 A2 1.89214 0.00009 0.00000 -0.00182 -0.00182 1.89031 A3 1.94204 -0.00000 0.00000 0.00000 -0.00000 1.94204 A4 1.91658 -0.00000 0.00000 0.00002 0.00002 1.91660 A5 1.91209 0.00000 0.00000 0.00021 0.00021 1.91229 A6 1.91261 -0.00000 0.00000 -0.00025 -0.00026 1.91235 A7 2.06220 0.00001 0.00000 0.00026 0.00026 2.06246 A8 2.14380 0.00000 0.00000 0.00001 0.00000 2.14380 A9 1.97529 -0.00000 0.00000 -0.00002 -0.00003 1.97526 A10 2.16406 0.00000 0.00000 0.00007 0.00006 2.16412 D1 2.14271 -0.00004 0.00000 -0.03738 -0.03738 2.10534 D2 -2.06296 -0.00004 0.00000 -0.03733 -0.03733 -2.10029 D3 0.04150 0.00001 0.00000 -0.03883 -0.03883 0.00267 D4 3.14159 -0.00027 0.00000 0.00000 0.00000 3.14159 D5 -0.00821 0.00011 0.00000 0.00816 0.00816 -0.00004 D6 3.13250 0.00041 0.00000 0.00905 0.00905 3.14155 Item Value Threshold Converged? Maximum Force 0.000281 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.034992 0.001800 NO RMS Displacement 0.015781 0.001200 NO Predicted change in Energy=-3.539885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052446 -0.083950 0.081095 2 8 0 0.701706 0.779264 1.022863 3 6 0 1.355560 0.215800 2.055216 4 8 0 1.924367 0.854931 2.887142 5 1 0 -1.009364 0.158943 0.070396 6 1 0 0.482756 0.097959 -0.902953 7 1 0 0.184758 -1.134679 0.349836 8 1 0 1.309068 -0.888267 2.048905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433040 0.000000 3 C 2.384347 1.345648 0.000000 4 O 3.501355 2.230732 1.193369 0.000000 5 H 1.089289 2.054203 3.087978 4.126165 0.000000 6 H 1.089316 2.054478 3.086493 4.125054 1.782568 7 H 1.092593 2.093651 2.470403 3.663702 1.782546 8 H 2.469474 2.049954 1.105064 2.029772 3.222775 6 7 8 6 H 0.000000 7 H 1.782604 0.000000 8 H 3.220078 2.052226 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.6083340 4.6602258 4.3702889 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5276368168 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008787 -0.000371 -0.005711 Rot= 0.999991 0.002203 0.001310 0.003277 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136579773 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002796 -0.000017052 0.000000027 2 8 0.000003447 0.000026242 0.000005649 3 6 -0.000005455 -0.000007026 -0.000006668 4 8 0.000001450 -0.000002874 -0.000004151 5 1 -0.000000070 0.000000289 -0.000001595 6 1 -0.000000722 0.000002155 0.000004266 7 1 0.000000515 -0.000000260 0.000001278 8 1 -0.000001961 -0.000001475 0.000001193 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026242 RMS 0.000007123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039672 RMS 0.000008742 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 181 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-06 DEPred=-3.54D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.67D-02 DXNew= 8.4853D-01 2.0021D-01 Trust test= 1.00D+00 RLast= 6.67D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.04556 0.10012 0.10665 0.15358 Eigenvalues --- 0.16281 0.18033 0.19995 0.23197 0.27502 Eigenvalues --- 0.33527 0.34767 0.34809 0.35203 0.36011 Eigenvalues --- 0.40403 0.922881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.01484743D-03 Quartic linear search produced a step of 0.00469. Iteration 1 RMS(Cart)= 0.00023203 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70805 0.00001 -0.00000 0.00003 0.00003 2.70808 R2 2.05846 0.00000 0.00000 0.00000 0.00000 2.05846 R3 2.05851 -0.00000 -0.00000 -0.00001 -0.00001 2.05850 R4 2.06470 0.00000 0.00000 -0.00000 -0.00000 2.06470 R5 2.54291 -0.00001 -0.00000 0.00000 0.00000 2.54291 R6 2.25514 -0.00000 -0.00000 0.00000 0.00000 2.25515 R7 2.08827 0.00000 -0.00000 0.00000 0.00000 2.08827 A1 1.88996 0.00000 0.00001 0.00002 0.00003 1.88999 A2 1.89031 -0.00001 -0.00001 -0.00003 -0.00004 1.89027 A3 1.94204 -0.00000 -0.00000 0.00000 0.00000 1.94204 A4 1.91660 -0.00000 0.00000 -0.00002 -0.00002 1.91658 A5 1.91229 0.00000 0.00000 0.00002 0.00002 1.91231 A6 1.91235 0.00000 -0.00000 0.00001 0.00001 1.91236 A7 2.06246 -0.00004 0.00000 -0.00016 -0.00016 2.06230 A8 2.14380 0.00000 0.00000 -0.00000 -0.00000 2.14380 A9 1.97526 -0.00000 -0.00000 0.00001 0.00001 1.97527 A10 2.16412 -0.00000 0.00000 -0.00001 -0.00001 2.16411 D1 2.10534 0.00000 -0.00018 -0.00027 -0.00045 2.10489 D2 -2.10029 -0.00000 -0.00018 -0.00030 -0.00047 -2.10077 D3 0.00267 -0.00000 -0.00018 -0.00030 -0.00049 0.00218 D4 3.14159 -0.00001 0.00000 0.00000 0.00000 3.14159 D5 -0.00004 -0.00000 0.00004 -0.00001 0.00002 -0.00002 D6 3.14155 0.00000 0.00004 -0.00002 0.00003 3.14157 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000645 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-3.679614D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0893 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3456 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.2868 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.3071 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2707 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8131 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5664 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1702 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8308 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1742 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9949 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 120.6268 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -120.3379 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 0.153 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) -0.0025 -DE/DX = 0.0 ! ! D6 D(2,3,4,8) 179.9973 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409871 RMS(Int)= 0.00216977 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216972 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216972 Iteration 1 RMS(Cart)= 0.00145684 RMS(Int)= 0.00077120 Iteration 2 RMS(Cart)= 0.00051783 RMS(Int)= 0.00085498 Iteration 3 RMS(Cart)= 0.00018406 RMS(Int)= 0.00091928 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094547 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095516 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095864 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095989 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096033 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051977 -0.083927 0.081456 2 8 0 0.705540 0.779216 1.020331 3 6 0 1.358389 0.215704 2.053296 4 8 0 1.915916 0.855138 2.892602 5 1 0 -1.009007 0.162592 0.071652 6 1 0 0.481543 0.094271 -0.903591 7 1 0 0.181065 -1.134486 0.352416 8 1 0 1.315875 -0.888507 2.044338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433055 0.000000 3 C 2.384249 1.345650 0.000000 4 O 3.501236 2.230733 1.193376 0.000000 5 H 1.089290 2.054237 3.087766 4.122203 0.000000 6 H 1.089311 2.054459 3.086549 4.128853 1.782556 7 H 1.092593 2.093667 2.470242 3.663449 1.782558 8 H 2.469351 2.049975 1.105066 2.029754 3.225116 6 7 8 6 H 0.000000 7 H 1.782606 0.000000 8 H 3.217490 2.052047 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5974093 4.6604751 4.3705275 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5282060312 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004336 -0.000096 -0.002901 Rot= 0.999999 0.000043 0.001035 0.000026 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136573413 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000226425 -0.000014535 -0.000156670 2 8 0.000039852 0.000003002 -0.000023225 3 6 -0.000944747 0.000035362 0.000627427 4 8 0.000455773 -0.000019459 -0.000302280 5 1 0.000016299 0.000016051 0.000046466 6 1 -0.000037172 -0.000015472 -0.000031709 7 1 -0.000002679 0.000002241 0.000001854 8 1 0.000246250 -0.000007189 -0.000161863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944747 RMS 0.000270595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000513745 RMS 0.000147844 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 182 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.04557 0.10012 0.10666 0.15357 Eigenvalues --- 0.16281 0.18031 0.19993 0.23197 0.27502 Eigenvalues --- 0.33527 0.34767 0.34809 0.35202 0.36011 Eigenvalues --- 0.40403 0.922881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.07788490D-06 EMin= 1.01488897D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01586685 RMS(Int)= 0.00015197 Iteration 2 RMS(Cart)= 0.00018692 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000377 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70808 0.00001 0.00000 -0.00002 -0.00002 2.70806 R2 2.05846 -0.00001 0.00000 0.00028 0.00028 2.05874 R3 2.05850 0.00001 0.00000 -0.00028 -0.00028 2.05822 R4 2.06470 -0.00000 0.00000 0.00001 0.00001 2.06471 R5 2.54291 0.00000 0.00000 0.00001 0.00001 2.54292 R6 2.25515 -0.00001 0.00000 -0.00001 -0.00001 2.25514 R7 2.08827 -0.00000 0.00000 -0.00000 -0.00000 2.08827 A1 1.88999 -0.00009 0.00000 0.00187 0.00187 1.89186 A2 1.89027 0.00009 0.00000 -0.00185 -0.00185 1.88842 A3 1.94204 -0.00000 0.00000 -0.00001 -0.00001 1.94204 A4 1.91658 0.00000 0.00000 0.00002 0.00002 1.91660 A5 1.91231 0.00000 0.00000 0.00022 0.00022 1.91253 A6 1.91236 -0.00000 0.00000 -0.00025 -0.00025 1.91212 A7 2.06230 0.00000 0.00000 0.00008 0.00008 2.06238 A8 2.14379 0.00001 0.00000 0.00003 0.00002 2.14381 A9 1.97529 -0.00001 0.00000 -0.00002 -0.00003 1.97526 A10 2.16407 0.00000 0.00000 0.00005 0.00004 2.16411 D1 2.10489 -0.00004 0.00000 -0.03756 -0.03756 2.06733 D2 -2.10077 -0.00004 0.00000 -0.03753 -0.03753 -2.13830 D3 0.00218 0.00001 0.00000 -0.03903 -0.03903 -0.03685 D4 -3.12414 -0.00047 0.00000 0.00000 0.00000 -3.12414 D5 0.00961 -0.00000 0.00000 0.00818 0.00818 0.01779 D6 3.13289 0.00051 0.00000 0.00907 0.00907 -3.14122 Item Value Threshold Converged? Maximum Force 0.000282 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.035315 0.001800 NO RMS Displacement 0.015867 0.001200 NO Predicted change in Energy=-3.554860D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055222 -0.084097 0.079318 2 8 0 0.719256 0.778348 1.011444 3 6 0 1.354152 0.215871 2.056102 4 8 0 1.918449 0.855301 2.890865 5 1 0 -1.007486 0.155661 0.085992 6 1 0 0.469411 0.101816 -0.910713 7 1 0 0.195107 -1.135178 0.342808 8 1 0 1.297187 -0.887724 2.056683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433044 0.000000 3 C 2.384298 1.345653 0.000000 4 O 3.501269 2.230741 1.193370 0.000000 5 H 1.089439 2.055685 3.076084 4.113138 0.000000 6 H 1.089163 2.053000 3.098026 4.137565 1.782567 7 H 1.092596 2.093655 2.470646 3.663947 1.782821 8 H 2.469467 2.049957 1.105065 2.029769 3.206835 6 7 8 6 H 0.000000 7 H 1.782333 0.000000 8 H 3.235714 2.052603 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5996094 4.6603610 4.3704644 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5278504383 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008825 -0.000536 -0.005726 Rot= 0.999991 0.002230 0.001315 0.003285 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136576964 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000112367 -0.000027097 -0.000069540 2 8 -0.000094156 0.000034985 0.000070204 3 6 -0.000156710 -0.000000629 0.000088755 4 8 0.000139702 -0.000009901 -0.000092241 5 1 0.000001324 0.000001700 -0.000001022 6 1 -0.000001016 0.000001918 0.000002503 7 1 0.000000321 0.000000461 0.000000984 8 1 -0.000001832 -0.000001437 0.000000357 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156710 RMS 0.000062516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000205229 RMS 0.000054010 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 182 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.55D-06 DEPred=-3.55D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 6.71D-02 DXNew= 8.4853D-01 2.0122D-01 Trust test= 9.99D-01 RLast= 6.71D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.04567 0.10008 0.10666 0.15359 Eigenvalues --- 0.16282 0.18036 0.19982 0.23253 0.27498 Eigenvalues --- 0.33527 0.34768 0.34808 0.35207 0.36011 Eigenvalues --- 0.40402 0.922881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.01262902D-03 Quartic linear search produced a step of 0.00304. Iteration 1 RMS(Cart)= 0.00017675 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70806 0.00001 -0.00000 0.00003 0.00003 2.70809 R2 2.05874 -0.00000 0.00000 -0.00000 -0.00000 2.05874 R3 2.05822 -0.00000 -0.00000 -0.00000 -0.00000 2.05822 R4 2.06471 -0.00000 0.00000 -0.00000 -0.00000 2.06470 R5 2.54292 -0.00001 0.00000 0.00000 0.00000 2.54292 R6 2.25514 -0.00000 -0.00000 0.00000 0.00000 2.25515 R7 2.08827 0.00000 -0.00000 0.00000 0.00000 2.08827 A1 1.89186 -0.00000 0.00001 -0.00000 0.00001 1.89186 A2 1.88842 -0.00000 -0.00001 -0.00002 -0.00002 1.88840 A3 1.94204 -0.00000 -0.00000 0.00001 0.00001 1.94204 A4 1.91660 -0.00000 0.00000 -0.00002 -0.00002 1.91658 A5 1.91253 0.00000 0.00000 0.00002 0.00002 1.91255 A6 1.91212 0.00000 -0.00000 0.00001 0.00001 1.91213 A7 2.06238 -0.00004 0.00000 -0.00016 -0.00016 2.06222 A8 2.14381 0.00000 0.00000 -0.00000 -0.00000 2.14381 A9 1.97526 -0.00000 -0.00000 0.00001 0.00001 1.97527 A10 2.16411 0.00000 0.00000 -0.00001 -0.00001 2.16411 D1 2.06733 0.00000 -0.00011 -0.00019 -0.00031 2.06703 D2 -2.13830 -0.00000 -0.00011 -0.00022 -0.00034 -2.13863 D3 -0.03685 -0.00000 -0.00012 -0.00022 -0.00033 -0.03718 D4 -3.12414 -0.00021 0.00000 0.00000 0.00000 -3.12414 D5 0.01779 -0.00011 0.00002 -0.00001 0.00001 0.01780 D6 -3.14122 0.00010 0.00003 -0.00001 0.00001 -3.14121 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000494 0.001800 YES RMS Displacement 0.000177 0.001200 YES Predicted change in Energy=-3.498779D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0892 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.3953 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.1985 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2705 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8132 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5801 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5561 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1657 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8313 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1741 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9945 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 118.4494 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -122.5153 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -2.1113 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -179.0 -DE/DX = -0.0002 ! ! D5 D(1,2,3,8) 1.019 -DE/DX = -0.0001 ! ! D6 D(2,3,4,8) -179.9789 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409875 RMS(Int)= 0.00216977 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216972 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216972 Iteration 1 RMS(Cart)= 0.00145687 RMS(Int)= 0.00077120 Iteration 2 RMS(Cart)= 0.00051784 RMS(Int)= 0.00085498 Iteration 3 RMS(Cart)= 0.00018406 RMS(Int)= 0.00091928 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094547 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095516 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095864 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095989 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096033 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054748 -0.084055 0.079690 2 8 0 0.723050 0.778195 1.008968 3 6 0 1.357002 0.215711 2.054195 4 8 0 1.909892 0.855633 2.896194 5 1 0 -1.007105 0.159438 0.087223 6 1 0 0.468255 0.098183 -0.911306 7 1 0 0.191323 -1.135016 0.345378 8 1 0 1.304132 -0.888088 2.052158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433059 0.000000 3 C 2.384198 1.345654 0.000000 4 O 3.501038 2.230742 1.193377 0.000000 5 H 1.089439 2.055702 3.075898 4.108999 0.000000 6 H 1.089161 2.052995 3.098046 4.141148 1.782554 7 H 1.092595 2.093672 2.470491 3.663717 1.782831 8 H 2.469426 2.049976 1.105066 2.029754 3.209377 6 7 8 6 H 0.000000 7 H 1.782338 0.000000 8 H 3.233195 2.052417 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5767881 4.6607268 4.3709394 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5287041495 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004283 -0.000205 -0.002915 Rot= 0.999999 0.000048 0.001031 0.000004 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136565178 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000335494 -0.000024976 -0.000225947 2 8 -0.000058750 0.000014955 0.000037162 3 6 -0.001103830 0.000054022 0.000711160 4 8 0.000599567 -0.000034197 -0.000381753 5 1 0.000017430 0.000016533 0.000047194 6 1 -0.000036578 -0.000015524 -0.000031163 7 1 -0.000002041 0.000000423 0.000002733 8 1 0.000248707 -0.000011234 -0.000159386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001103830 RMS 0.000322460 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666664 RMS 0.000192922 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 183 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.04568 0.10008 0.10666 0.15358 Eigenvalues --- 0.16282 0.18034 0.19980 0.23254 0.27498 Eigenvalues --- 0.33527 0.34768 0.34808 0.35207 0.36011 Eigenvalues --- 0.40402 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.06028436D-06 EMin= 1.01267018D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01582428 RMS(Int)= 0.00015117 Iteration 2 RMS(Cart)= 0.00018592 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000377 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70809 0.00000 0.00000 -0.00000 -0.00000 2.70809 R2 2.05874 -0.00001 0.00000 0.00028 0.00028 2.05902 R3 2.05822 0.00001 0.00000 -0.00028 -0.00028 2.05793 R4 2.06471 0.00000 0.00000 0.00001 0.00001 2.06472 R5 2.54292 0.00001 0.00000 0.00002 0.00002 2.54294 R6 2.25516 -0.00001 0.00000 -0.00001 -0.00001 2.25515 R7 2.08827 -0.00000 0.00000 0.00000 0.00000 2.08827 A1 1.89186 -0.00009 0.00000 0.00186 0.00186 1.89372 A2 1.88840 0.00009 0.00000 -0.00186 -0.00186 1.88653 A3 1.94204 -0.00000 0.00000 -0.00001 -0.00001 1.94203 A4 1.91658 0.00000 0.00000 0.00001 0.00001 1.91660 A5 1.91255 0.00000 0.00000 0.00023 0.00023 1.91278 A6 1.91213 -0.00000 0.00000 -0.00023 -0.00023 1.91189 A7 2.06222 -0.00000 0.00000 -0.00010 -0.00010 2.06212 A8 2.14380 0.00001 0.00000 0.00004 0.00003 2.14383 A9 1.97529 -0.00001 0.00000 -0.00002 -0.00003 1.97526 A10 2.16407 0.00000 0.00000 0.00003 0.00002 2.16409 D1 2.06703 -0.00004 0.00000 -0.03745 -0.03745 2.02958 D2 -2.13863 -0.00004 0.00000 -0.03744 -0.03744 -2.17608 D3 -0.03718 0.00001 0.00000 -0.03894 -0.03894 -0.07612 D4 -3.10669 -0.00067 0.00000 0.00000 0.00000 -3.10669 D5 0.02742 -0.00011 0.00000 0.00817 0.00817 0.03560 D6 3.13330 0.00061 0.00000 0.00906 0.00906 -3.14083 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.035320 0.001800 NO RMS Displacement 0.015824 0.001200 NO Predicted change in Energy=-3.545829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058015 -0.084322 0.077616 2 8 0 0.736761 0.776966 1.000190 3 6 0 1.352728 0.215963 2.056919 4 8 0 1.912385 0.855932 2.894392 5 1 0 -1.005239 0.152553 0.101632 6 1 0 0.456139 0.105776 -0.918027 7 1 0 0.205066 -1.135839 0.335424 8 1 0 1.285441 -0.887029 2.064354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433059 0.000000 3 C 2.384133 1.345665 0.000000 4 O 3.500998 2.230768 1.193372 0.000000 5 H 1.089585 2.057149 3.063850 4.099607 0.000000 6 H 1.089011 2.051537 3.109070 4.149449 1.782559 7 H 1.092601 2.093667 2.471445 3.664752 1.783102 8 H 2.469421 2.049969 1.105068 2.029762 3.190646 6 7 8 6 H 0.000000 7 H 1.782074 0.000000 8 H 3.250846 2.053854 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5725945 4.6608023 4.3710156 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5285874126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.01D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008796 -0.000696 -0.005699 Rot= 0.999991 0.002239 0.001311 0.003268 Ang= 0.48 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136568713 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000222710 -0.000043321 -0.000138331 2 8 -0.000191959 0.000051834 0.000134355 3 6 -0.000311023 0.000008345 0.000180108 4 8 0.000280736 -0.000020926 -0.000176997 5 1 0.000002537 0.000002844 -0.000000543 6 1 -0.000001243 0.000001638 0.000000955 7 1 0.000000169 0.000001004 0.000000755 8 1 -0.000001926 -0.000001418 -0.000000302 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311023 RMS 0.000123836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000406483 RMS 0.000105924 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 183 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.54D-06 DEPred=-3.55D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 6.69D-02 DXNew= 8.4853D-01 2.0072D-01 Trust test= 9.97D-01 RLast= 6.69D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.04579 0.10003 0.10664 0.15360 Eigenvalues --- 0.16283 0.18030 0.19955 0.23311 0.27492 Eigenvalues --- 0.33528 0.34768 0.34808 0.35208 0.36012 Eigenvalues --- 0.40402 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.01349860D-03 Quartic linear search produced a step of 0.00147. Iteration 1 RMS(Cart)= 0.00013393 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70809 0.00001 -0.00000 0.00003 0.00003 2.70812 R2 2.05902 -0.00000 0.00000 -0.00001 -0.00000 2.05901 R3 2.05793 -0.00000 -0.00000 -0.00000 -0.00000 2.05793 R4 2.06472 -0.00000 0.00000 -0.00000 -0.00000 2.06471 R5 2.54294 -0.00001 0.00000 0.00000 0.00000 2.54294 R6 2.25515 -0.00000 -0.00000 0.00000 0.00000 2.25515 R7 2.08827 0.00000 0.00000 0.00000 0.00000 2.08828 A1 1.89372 -0.00000 0.00000 -0.00002 -0.00001 1.89370 A2 1.88653 -0.00000 -0.00000 -0.00000 -0.00001 1.88653 A3 1.94203 -0.00000 -0.00000 0.00001 0.00001 1.94204 A4 1.91660 -0.00000 0.00000 -0.00002 -0.00002 1.91658 A5 1.91278 0.00000 0.00000 0.00002 0.00002 1.91280 A6 1.91189 0.00000 -0.00000 0.00001 0.00001 1.91191 A7 2.06212 -0.00004 -0.00000 -0.00016 -0.00016 2.06196 A8 2.14383 0.00000 0.00000 -0.00000 -0.00000 2.14383 A9 1.97526 -0.00000 -0.00000 0.00001 0.00001 1.97527 A10 2.16409 0.00000 0.00000 -0.00000 -0.00000 2.16409 D1 2.02958 0.00000 -0.00005 -0.00013 -0.00019 2.02939 D2 -2.17608 -0.00000 -0.00005 -0.00017 -0.00022 -2.17630 D3 -0.07612 0.00000 -0.00006 -0.00015 -0.00020 -0.07633 D4 -3.10669 -0.00041 0.00000 0.00000 0.00000 -3.10669 D5 0.03560 -0.00022 0.00001 -0.00001 0.00000 0.03560 D6 -3.14083 0.00020 0.00001 -0.00001 0.00000 -3.14083 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000363 0.001800 YES RMS Displacement 0.000134 0.001200 YES Predicted change in Energy=-3.292887D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,6) 1.089 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.5021 -DE/DX = 0.0 ! ! A2 A(2,1,6) 108.0905 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2701 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8129 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5944 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5434 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1506 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8327 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.174 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9933 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 116.2861 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -124.68 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -4.3614 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -178.0 -DE/DX = -0.0004 ! ! D5 D(1,2,3,8) 2.0396 -DE/DX = -0.0002 ! ! D6 D(2,3,4,8) -179.9561 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409887 RMS(Int)= 0.00216977 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216972 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216972 Iteration 1 RMS(Cart)= 0.00145691 RMS(Int)= 0.00077119 Iteration 2 RMS(Cart)= 0.00051785 RMS(Int)= 0.00085498 Iteration 3 RMS(Cart)= 0.00018407 RMS(Int)= 0.00091927 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094546 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095515 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095864 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095988 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096032 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057537 -0.084260 0.077997 2 8 0 0.740519 0.776707 0.997765 3 6 0 1.355600 0.215738 2.055029 4 8 0 1.903728 0.856387 2.899587 5 1 0 -1.004835 0.156448 0.102841 6 1 0 0.455035 0.102207 -0.918582 7 1 0 0.201201 -1.135709 0.337979 8 1 0 1.292512 -0.887518 2.059885 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433074 0.000000 3 C 2.384035 1.345666 0.000000 4 O 3.500658 2.230768 1.193379 0.000000 5 H 1.089583 2.057151 3.063691 4.095295 0.000000 6 H 1.089011 2.051546 3.109063 4.152820 1.782545 7 H 1.092600 2.093685 2.471296 3.664543 1.783110 8 H 2.469467 2.049985 1.105069 2.029751 3.193382 6 7 8 6 H 0.000000 7 H 1.782081 0.000000 8 H 3.248413 2.053660 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5380928 4.6612781 4.3717228 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5297094030 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004233 -0.000312 -0.002931 Rot= 0.999999 0.000054 0.001027 -0.000015 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136551474 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000445056 -0.000042245 -0.000293733 2 8 -0.000156997 0.000035877 0.000097025 3 6 -0.001265990 0.000074551 0.000790171 4 8 0.000745753 -0.000052658 -0.000457613 5 1 0.000018456 0.000016859 0.000047729 6 1 -0.000035803 -0.000015562 -0.000030440 7 1 -0.000001441 -0.000001529 0.000003635 8 1 0.000250966 -0.000015293 -0.000156776 ------------------------------------------------------------------- Cartesian Forces: Max 0.001265990 RMS 0.000377251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000867721 RMS 0.000240994 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 184 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00101 0.04580 0.10003 0.10665 0.15359 Eigenvalues --- 0.16283 0.18027 0.19953 0.23312 0.27492 Eigenvalues --- 0.33528 0.34768 0.34808 0.35208 0.36012 Eigenvalues --- 0.40402 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.99714058D-06 EMin= 1.01354005D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01566476 RMS(Int)= 0.00014823 Iteration 2 RMS(Cart)= 0.00018227 RMS(Int)= 0.00000374 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000374 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70812 -0.00000 0.00000 0.00002 0.00002 2.70814 R2 2.05901 -0.00001 0.00000 0.00027 0.00027 2.05928 R3 2.05793 0.00001 0.00000 -0.00028 -0.00028 2.05765 R4 2.06471 0.00000 0.00000 0.00002 0.00002 2.06473 R5 2.54294 0.00001 0.00000 0.00004 0.00004 2.54298 R6 2.25516 -0.00001 0.00000 -0.00001 -0.00001 2.25515 R7 2.08828 0.00000 0.00000 0.00001 0.00001 2.08828 A1 1.89370 -0.00009 0.00000 0.00183 0.00183 1.89553 A2 1.88653 0.00009 0.00000 -0.00185 -0.00185 1.88468 A3 1.94204 -0.00000 0.00000 -0.00002 -0.00002 1.94202 A4 1.91658 0.00000 0.00000 0.00001 0.00001 1.91659 A5 1.91280 0.00001 0.00000 0.00024 0.00024 1.91304 A6 1.91191 -0.00000 0.00000 -0.00022 -0.00022 1.91169 A7 2.06196 -0.00001 0.00000 -0.00028 -0.00028 2.06168 A8 2.14382 0.00002 0.00000 0.00006 0.00005 2.14387 A9 1.97528 -0.00001 0.00000 -0.00001 -0.00002 1.97526 A10 2.16406 -0.00000 0.00000 0.00001 -0.00000 2.16406 D1 2.02939 -0.00004 0.00000 -0.03708 -0.03708 1.99231 D2 -2.17630 -0.00004 0.00000 -0.03709 -0.03709 -2.21339 D3 -0.07633 0.00001 0.00000 -0.03856 -0.03856 -0.11488 D4 -3.08923 -0.00087 0.00000 0.00000 0.00000 -3.08923 D5 0.04522 -0.00022 0.00000 0.00814 0.00814 0.05337 D6 3.13368 0.00072 0.00000 0.00903 0.00903 -3.14048 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.035029 0.001800 NO RMS Displacement 0.015665 0.001200 NO Predicted change in Energy=-3.513688D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060802 -0.084620 0.076002 2 8 0 0.754123 0.775134 0.989160 3 6 0 1.351315 0.216071 2.057654 4 8 0 1.906157 0.856818 2.897738 5 1 0 -1.002645 0.149658 0.117205 6 1 0 0.443032 0.109793 -0.924859 7 1 0 0.214537 -1.136653 0.327768 8 1 0 1.273976 -0.886201 2.071832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433084 0.000000 3 C 2.383860 1.345686 0.000000 4 O 3.500547 2.230812 1.193375 0.000000 5 H 1.089726 2.058582 3.051374 4.085653 0.000000 6 H 1.088861 2.050104 3.119561 4.160652 1.782545 7 H 1.092609 2.093686 2.472779 3.666094 1.783386 8 H 2.469344 2.049990 1.105073 2.029750 3.174361 6 7 8 6 H 0.000000 7 H 1.781828 0.000000 8 H 3.265367 2.055941 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.5276226 4.6615401 4.3719359 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5298305180 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008708 -0.000846 -0.005635 Rot= 0.999991 0.002233 0.001299 0.003229 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136554970 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000334320 -0.000065981 -0.000206528 2 8 -0.000290105 0.000076952 0.000198319 3 6 -0.000469727 0.000019755 0.000268104 4 8 0.000425401 -0.000035838 -0.000258977 5 1 0.000003616 0.000003796 -0.000000138 6 1 -0.000001436 0.000001303 -0.000000444 7 1 0.000000026 0.000001405 0.000000578 8 1 -0.000002095 -0.000001391 -0.000000913 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469727 RMS 0.000186018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610166 RMS 0.000158693 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 184 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.50D-06 DEPred=-3.51D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.63D-02 DXNew= 8.4853D-01 1.9883D-01 Trust test= 9.95D-01 RLast= 6.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.04591 0.09998 0.10660 0.15360 Eigenvalues --- 0.16283 0.18015 0.19917 0.23368 0.27485 Eigenvalues --- 0.33528 0.34769 0.34807 0.35208 0.36014 Eigenvalues --- 0.40401 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.01778145D-03 Quartic linear search produced a step of -0.00052. Iteration 1 RMS(Cart)= 0.00009700 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70814 0.00001 -0.00000 0.00003 0.00003 2.70816 R2 2.05928 -0.00000 -0.00000 -0.00001 -0.00001 2.05928 R3 2.05765 -0.00000 0.00000 0.00000 0.00000 2.05765 R4 2.06473 -0.00000 -0.00000 -0.00000 -0.00000 2.06473 R5 2.54298 -0.00001 -0.00000 0.00000 0.00000 2.54298 R6 2.25515 -0.00000 0.00000 0.00000 0.00000 2.25516 R7 2.08828 0.00000 -0.00000 0.00000 0.00000 2.08829 A1 1.89553 -0.00000 -0.00000 -0.00003 -0.00003 1.89550 A2 1.88468 0.00000 0.00000 0.00001 0.00001 1.88469 A3 1.94202 0.00000 0.00000 0.00001 0.00001 1.94203 A4 1.91659 -0.00000 -0.00000 -0.00002 -0.00002 1.91657 A5 1.91304 0.00000 -0.00000 0.00002 0.00002 1.91306 A6 1.91169 0.00000 0.00000 0.00002 0.00002 1.91170 A7 2.06168 -0.00004 0.00000 -0.00015 -0.00015 2.06153 A8 2.14387 0.00000 -0.00000 -0.00000 -0.00000 2.14387 A9 1.97526 -0.00000 0.00000 0.00000 0.00000 1.97526 A10 2.16406 0.00000 0.00000 0.00000 0.00000 2.16406 D1 1.99231 0.00000 0.00002 -0.00007 -0.00005 1.99226 D2 -2.21339 -0.00000 0.00002 -0.00010 -0.00008 -2.21347 D3 -0.11488 0.00000 0.00002 -0.00007 -0.00005 -0.11494 D4 -3.08923 -0.00061 -0.00000 0.00000 0.00000 -3.08923 D5 0.05337 -0.00034 -0.00000 -0.00001 -0.00001 0.05335 D6 -3.14048 0.00030 -0.00000 -0.00001 -0.00001 -3.14049 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-3.022698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0889 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.606 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.9842 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2694 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8123 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6092 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5317 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.1255 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8348 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1739 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9913 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 114.1509 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -126.818 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -6.5824 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -177.0 -DE/DX = -0.0006 ! ! D5 D(1,2,3,8) 3.0577 -DE/DX = -0.0003 ! ! D6 D(2,3,4,8) -179.9361 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409907 RMS(Int)= 0.00216976 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216971 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216971 Iteration 1 RMS(Cart)= 0.00145698 RMS(Int)= 0.00077118 Iteration 2 RMS(Cart)= 0.00051787 RMS(Int)= 0.00085496 Iteration 3 RMS(Cart)= 0.00018407 RMS(Int)= 0.00091926 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094545 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095513 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095862 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095986 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096031 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060317 -0.084537 0.076391 2 8 0 0.757835 0.774772 0.986792 3 6 0 1.354209 0.215783 2.055782 4 8 0 1.897403 0.857393 2.902798 5 1 0 -1.002222 0.153671 0.118380 6 1 0 0.441989 0.106284 -0.925375 7 1 0 0.210584 -1.136551 0.330315 8 1 0 1.281181 -0.886815 2.067416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433099 0.000000 3 C 2.383765 1.345686 0.000000 4 O 3.500099 2.230812 1.193382 0.000000 5 H 1.089723 2.058569 3.051254 4.081181 0.000000 6 H 1.088862 2.050126 3.119524 4.163809 1.782530 7 H 1.092607 2.093705 2.472634 3.665902 1.783393 8 H 2.469482 2.050003 1.105075 2.029743 3.177308 6 7 8 6 H 0.000000 7 H 1.781837 0.000000 8 H 3.263018 2.055739 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.4816690 4.6621199 4.3728713 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5312051576 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004177 -0.000418 -0.002942 Rot= 0.999999 0.000058 0.001023 -0.000036 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136532213 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000555709 -0.000066609 -0.000360254 2 8 -0.000255087 0.000065873 0.000156632 3 6 -0.001432677 0.000096620 0.000865349 4 8 0.000895265 -0.000074596 -0.000530513 5 1 0.000019465 0.000017149 0.000048149 6 1 -0.000034926 -0.000015610 -0.000029714 7 1 -0.000000924 -0.000003534 0.000004507 8 1 0.000253174 -0.000019292 -0.000154156 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432677 RMS 0.000434445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001070971 RMS 0.000291059 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 185 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00102 0.04592 0.09998 0.10661 0.15359 Eigenvalues --- 0.16283 0.18012 0.19915 0.23369 0.27485 Eigenvalues --- 0.33528 0.34769 0.34807 0.35208 0.36014 Eigenvalues --- 0.40401 0.922861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.89001977D-06 EMin= 1.01782368D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01538262 RMS(Int)= 0.00014308 Iteration 2 RMS(Cart)= 0.00017590 RMS(Int)= 0.00000369 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000369 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70817 -0.00001 0.00000 0.00004 0.00004 2.70820 R2 2.05928 -0.00001 0.00000 0.00026 0.00026 2.05954 R3 2.05765 0.00001 0.00000 -0.00028 -0.00028 2.05737 R4 2.06473 0.00000 0.00000 0.00002 0.00002 2.06475 R5 2.54298 0.00002 0.00000 0.00005 0.00005 2.54303 R6 2.25516 -0.00001 0.00000 -0.00000 -0.00000 2.25516 R7 2.08829 0.00000 0.00000 0.00001 0.00001 2.08830 A1 1.89550 -0.00009 0.00000 0.00178 0.00178 1.89728 A2 1.88469 0.00009 0.00000 -0.00181 -0.00181 1.88288 A3 1.94203 -0.00000 0.00000 -0.00002 -0.00002 1.94200 A4 1.91657 0.00000 0.00000 0.00000 0.00001 1.91657 A5 1.91306 0.00001 0.00000 0.00025 0.00025 1.91330 A6 1.91170 -0.00000 0.00000 -0.00020 -0.00020 1.91150 A7 2.06153 -0.00001 0.00000 -0.00045 -0.00045 2.06108 A8 2.14386 0.00002 0.00000 0.00007 0.00006 2.14392 A9 1.97527 -0.00002 0.00000 -0.00001 -0.00002 1.97525 A10 2.16403 -0.00000 0.00000 -0.00001 -0.00002 2.16401 D1 1.99226 -0.00004 0.00000 -0.03644 -0.03644 1.95582 D2 -2.21347 -0.00004 0.00000 -0.03647 -0.03647 -2.24994 D3 -0.11494 0.00001 0.00000 -0.03789 -0.03789 -0.15283 D4 -3.07178 -0.00107 0.00000 0.00000 0.00000 -3.07178 D5 0.06298 -0.00033 0.00000 0.00809 0.00809 0.07107 D6 3.13401 0.00082 0.00000 0.00897 0.00897 -3.14020 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.034423 0.001800 NO RMS Displacement 0.015383 0.001200 NO Predicted change in Energy=-3.459233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063554 -0.084982 0.074487 2 8 0 0.771223 0.772882 0.978423 3 6 0 1.349943 0.216190 2.058296 4 8 0 1.899743 0.857951 2.900921 5 1 0 -0.999740 0.147025 0.132579 6 1 0 0.430197 0.113804 -0.931174 7 1 0 0.223411 -1.137602 0.319951 8 1 0 1.262965 -0.885267 2.079018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433118 0.000000 3 C 2.383485 1.345715 0.000000 4 O 3.499920 2.230873 1.193379 0.000000 5 H 1.089860 2.059966 3.038779 4.071380 0.000000 6 H 1.088713 2.048717 3.129432 4.171123 1.782525 7 H 1.092619 2.093713 2.474605 3.667932 1.783669 8 H 2.469248 2.050019 1.105080 2.029734 3.158177 6 7 8 6 H 0.000000 7 H 1.781598 0.000000 8 H 3.279161 2.058801 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.4652398 4.6625588 4.3732146 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5315514256 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008556 -0.000984 -0.005531 Rot= 0.999992 0.002210 0.001279 0.003167 Ang= 0.47 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136535647 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000447804 -0.000095336 -0.000274278 2 8 -0.000388672 0.000110384 0.000262491 3 6 -0.000634523 0.000033372 0.000353379 4 8 0.000574674 -0.000054424 -0.000338755 5 1 0.000004633 0.000004687 0.000000235 6 1 -0.000001670 0.000000891 -0.000001847 7 1 -0.000000157 0.000001727 0.000000409 8 1 -0.000002089 -0.000001301 -0.000001635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000634523 RMS 0.000249469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817616 RMS 0.000212500 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 185 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.43D-06 DEPred=-3.46D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 8.4853D-01 1.9548D-01 Trust test= 9.93D-01 RLast= 6.52D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.04600 0.09992 0.10655 0.15360 Eigenvalues --- 0.16283 0.17991 0.19869 0.23420 0.27477 Eigenvalues --- 0.33527 0.34770 0.34807 0.35206 0.36017 Eigenvalues --- 0.40401 0.922861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.02674580D-03 Quartic linear search produced a step of -0.00317. Iteration 1 RMS(Cart)= 0.00010103 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70820 0.00000 -0.00000 0.00003 0.00003 2.70823 R2 2.05954 -0.00000 -0.00000 -0.00001 -0.00001 2.05953 R3 2.05737 0.00000 0.00000 0.00000 0.00001 2.05738 R4 2.06475 -0.00000 -0.00000 -0.00000 -0.00000 2.06475 R5 2.54303 -0.00001 -0.00000 -0.00000 -0.00000 2.54303 R6 2.25516 -0.00000 0.00000 0.00000 0.00000 2.25516 R7 2.08830 0.00000 -0.00000 0.00000 0.00000 2.08830 A1 1.89728 -0.00001 -0.00001 -0.00004 -0.00005 1.89723 A2 1.88288 0.00000 0.00001 0.00002 0.00003 1.88291 A3 1.94200 0.00000 0.00000 0.00001 0.00001 1.94201 A4 1.91657 -0.00000 -0.00000 -0.00002 -0.00002 1.91655 A5 1.91330 0.00000 -0.00000 0.00002 0.00002 1.91332 A6 1.91150 0.00000 0.00000 0.00002 0.00002 1.91152 A7 2.06108 -0.00004 0.00000 -0.00014 -0.00014 2.06094 A8 2.14392 0.00000 -0.00000 -0.00000 -0.00001 2.14392 A9 1.97525 -0.00000 0.00000 -0.00000 -0.00000 1.97525 A10 2.16401 0.00000 0.00000 0.00001 0.00001 2.16401 D1 1.95582 0.00000 0.00012 0.00002 0.00014 1.95596 D2 -2.24994 -0.00000 0.00012 -0.00001 0.00010 -2.24984 D3 -0.15283 0.00000 0.00012 0.00003 0.00015 -0.15268 D4 -3.07178 -0.00082 -0.00000 0.00000 0.00000 -3.07178 D5 0.07107 -0.00045 -0.00003 -0.00000 -0.00003 0.07104 D6 -3.14020 0.00041 -0.00003 -0.00000 -0.00003 -3.14024 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000283 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-2.746816D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4331 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0887 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3457 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.7059 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.8809 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2685 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8114 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6243 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5209 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.091 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8378 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1738 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9884 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 112.0605 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -128.9121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -8.7563 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -176.0 -DE/DX = -0.0008 ! ! D5 D(1,2,3,8) 4.0718 -DE/DX = -0.0005 ! ! D6 D(2,3,4,8) -179.9204 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409934 RMS(Int)= 0.00216974 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216969 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216969 Iteration 1 RMS(Cart)= 0.00145706 RMS(Int)= 0.00077116 Iteration 2 RMS(Cart)= 0.00051790 RMS(Int)= 0.00085494 Iteration 3 RMS(Cart)= 0.00018408 RMS(Int)= 0.00091923 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094542 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095510 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095859 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095984 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096028 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063056 -0.084877 0.074886 2 8 0 0.774870 0.772423 0.976123 3 6 0 1.352862 0.215838 2.056440 4 8 0 1.890893 0.858640 2.905850 5 1 0 -0.999305 0.151162 0.133696 6 1 0 0.429235 0.110345 -0.931645 7 1 0 0.219353 -1.137524 0.322509 8 1 0 1.270332 -0.886008 2.074641 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433133 0.000000 3 C 2.383397 1.345714 0.000000 4 O 3.499367 2.230872 1.193386 0.000000 5 H 1.089855 2.059938 3.038720 4.066769 0.000000 6 H 1.088717 2.048753 3.129356 4.174058 1.782511 7 H 1.092617 2.093731 2.474460 3.667748 1.783673 8 H 2.469483 2.050029 1.105082 2.029729 3.161367 6 7 8 6 H 0.000000 7 H 1.781609 0.000000 8 H 3.276877 2.058588 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.4080979 4.6632371 4.3743746 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5331695787 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.03D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004107 -0.000519 -0.002945 Rot= 0.999999 0.000060 0.001016 -0.000061 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136507272 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000668015 -0.000098266 -0.000425789 2 8 -0.000353271 0.000104974 0.000216153 3 6 -0.001605314 0.000119840 0.000937742 4 8 0.001049069 -0.000099709 -0.000601099 5 1 0.000020548 0.000017523 0.000048524 6 1 -0.000034028 -0.000015682 -0.000029162 7 1 -0.000000520 -0.000005494 0.000005301 8 1 0.000255501 -0.000023187 -0.000151670 ------------------------------------------------------------------- Cartesian Forces: Max 0.001605314 RMS 0.000493986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001277811 RMS 0.000342876 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 186 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00103 0.04601 0.09993 0.10656 0.15359 Eigenvalues --- 0.16283 0.17988 0.19867 0.23422 0.27476 Eigenvalues --- 0.33527 0.34770 0.34807 0.35206 0.36017 Eigenvalues --- 0.40401 0.922861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.74189230D-06 EMin= 1.02678916D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01496191 RMS(Int)= 0.00013559 Iteration 2 RMS(Cart)= 0.00016665 RMS(Int)= 0.00000361 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000361 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70823 -0.00001 0.00000 0.00005 0.00005 2.70828 R2 2.05953 -0.00001 0.00000 0.00025 0.00025 2.05977 R3 2.05738 0.00001 0.00000 -0.00027 -0.00027 2.05710 R4 2.06475 0.00001 0.00000 0.00003 0.00003 2.06478 R5 2.54303 0.00002 0.00000 0.00007 0.00007 2.54310 R6 2.25517 -0.00001 0.00000 -0.00000 -0.00000 2.25517 R7 2.08830 0.00000 0.00000 0.00001 0.00001 2.08832 A1 1.89723 -0.00010 0.00000 0.00170 0.00170 1.89893 A2 1.88291 0.00009 0.00000 -0.00176 -0.00176 1.88115 A3 1.94201 -0.00000 0.00000 -0.00003 -0.00003 1.94198 A4 1.91655 0.00001 0.00000 0.00000 0.00000 1.91655 A5 1.91332 0.00001 0.00000 0.00025 0.00025 1.91357 A6 1.91152 -0.00000 0.00000 -0.00018 -0.00018 1.91133 A7 2.06094 -0.00002 0.00000 -0.00060 -0.00060 2.06033 A8 2.14391 0.00003 0.00000 0.00009 0.00008 2.14399 A9 1.97527 -0.00002 0.00000 -0.00001 -0.00002 1.97525 A10 2.16398 -0.00000 0.00000 -0.00003 -0.00004 2.16394 D1 1.95596 -0.00004 0.00000 -0.03549 -0.03549 1.92048 D2 -2.24984 -0.00004 0.00000 -0.03553 -0.03553 -2.28537 D3 -0.15268 0.00001 0.00000 -0.03689 -0.03689 -0.18957 D4 -3.05433 -0.00128 0.00000 0.00000 0.00000 -3.05433 D5 0.08066 -0.00045 0.00000 0.00801 0.00801 0.08867 D6 3.13427 0.00092 0.00000 0.00888 0.00888 -3.14004 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.033463 0.001800 NO RMS Displacement 0.014963 0.001200 NO Predicted change in Energy=-3.383963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066233 -0.085395 0.073085 2 8 0 0.787924 0.770254 0.968057 3 6 0 1.348646 0.216311 2.058829 4 8 0 1.893119 0.859317 2.903968 5 1 0 -0.996576 0.144720 0.147595 6 1 0 0.417765 0.117728 -0.936942 7 1 0 0.231562 -1.138665 0.312115 8 1 0 1.252624 -0.884269 2.085793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433160 0.000000 3 C 2.383021 1.345751 0.000000 4 O 3.499127 2.230950 1.193384 0.000000 5 H 1.089986 2.061283 3.026220 4.056917 0.000000 6 H 1.088572 2.047395 3.138615 4.180815 1.782501 7 H 1.092632 2.093745 2.476862 3.670204 1.783947 8 H 2.469152 2.050055 1.105090 2.029713 3.142345 6 7 8 6 H 0.000000 7 H 1.781387 0.000000 8 H 3.292099 2.062333 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.3862376 4.6638360 4.3748363 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5337160249 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.03D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008332 -0.001103 -0.005383 Rot= 0.999992 0.002169 0.001251 0.003079 Ang= 0.45 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136510621 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000563549 -0.000131540 -0.000341885 2 8 -0.000488071 0.000152150 0.000326634 3 6 -0.000806479 0.000049041 0.000437353 4 8 0.000729423 -0.000076488 -0.000416932 5 1 0.000005698 0.000005641 0.000000641 6 1 -0.000001963 0.000000427 -0.000003369 7 1 -0.000000391 0.000002057 0.000000239 8 1 -0.000001766 -0.000001287 -0.000002680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000806479 RMS 0.000314627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030085 RMS 0.000267635 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 186 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.35D-06 DEPred=-3.38D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 6.35D-02 DXNew= 8.4853D-01 1.9051D-01 Trust test= 9.90D-01 RLast= 6.35D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00104 0.04602 0.09986 0.10648 0.15360 Eigenvalues --- 0.16282 0.17955 0.19813 0.23466 0.27468 Eigenvalues --- 0.33526 0.34770 0.34807 0.35201 0.36020 Eigenvalues --- 0.40401 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.04225322D-03 Quartic linear search produced a step of -0.00639. Iteration 1 RMS(Cart)= 0.00018237 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70828 0.00000 -0.00000 0.00002 0.00002 2.70830 R2 2.05977 -0.00000 -0.00000 -0.00001 -0.00001 2.05976 R3 2.05710 0.00000 0.00000 0.00001 0.00001 2.05711 R4 2.06478 -0.00000 -0.00000 -0.00000 -0.00000 2.06477 R5 2.54310 -0.00001 -0.00000 0.00000 -0.00000 2.54310 R6 2.25517 -0.00000 0.00000 0.00000 0.00000 2.25517 R7 2.08832 0.00000 -0.00000 0.00000 0.00000 2.08832 A1 1.89893 -0.00001 -0.00001 -0.00006 -0.00007 1.89886 A2 1.88115 0.00001 0.00001 0.00004 0.00005 1.88120 A3 1.94198 0.00000 0.00000 0.00001 0.00001 1.94199 A4 1.91655 -0.00000 -0.00000 -0.00002 -0.00002 1.91654 A5 1.91357 0.00000 -0.00000 0.00001 0.00001 1.91358 A6 1.91133 0.00000 0.00000 0.00002 0.00002 1.91135 A7 2.06033 -0.00003 0.00000 -0.00012 -0.00012 2.06021 A8 2.14399 -0.00000 -0.00000 -0.00000 -0.00000 2.14399 A9 1.97525 -0.00000 0.00000 -0.00001 -0.00001 1.97524 A10 2.16394 0.00000 0.00000 0.00001 0.00001 2.16395 D1 1.92048 0.00000 0.00023 0.00015 0.00038 1.92086 D2 -2.28537 -0.00000 0.00023 0.00012 0.00035 -2.28502 D3 -0.18957 0.00000 0.00024 0.00017 0.00041 -0.18917 D4 -3.05433 -0.00103 -0.00000 0.00000 0.00000 -3.05433 D5 0.08867 -0.00057 -0.00005 0.00001 -0.00005 0.08863 D6 -3.14004 0.00051 -0.00006 0.00001 -0.00005 -3.14009 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-2.588295D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.09 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0886 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.8007 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.7819 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2673 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8105 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6393 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5112 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.0484 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8416 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1735 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9848 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 110.0351 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -130.942 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -10.8617 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -175.0 -DE/DX = -0.001 ! ! D5 D(1,2,3,8) 5.0804 -DE/DX = -0.0006 ! ! D6 D(2,3,4,8) -179.9108 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409968 RMS(Int)= 0.00216972 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216967 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216967 Iteration 1 RMS(Cart)= 0.00145717 RMS(Int)= 0.00077114 Iteration 2 RMS(Cart)= 0.00051792 RMS(Int)= 0.00085492 Iteration 3 RMS(Cart)= 0.00018408 RMS(Int)= 0.00091920 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094539 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095507 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095856 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095980 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096025 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065717 -0.085266 0.073496 2 8 0 0.791481 0.769707 0.965837 3 6 0 1.351595 0.215898 2.056990 4 8 0 1.884170 0.860112 2.908772 5 1 0 -0.996138 0.148986 0.148626 6 1 0 0.416904 0.114305 -0.937364 7 1 0 0.227379 -1.138605 0.314707 8 1 0 1.260187 -0.885136 2.081436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433173 0.000000 3 C 2.382945 1.345751 0.000000 4 O 3.498470 2.230950 1.193390 0.000000 5 H 1.089979 2.061240 3.026249 4.052195 0.000000 6 H 1.088576 2.047446 3.138490 4.183522 1.782488 7 H 1.092631 2.093762 2.476709 3.670013 1.783948 8 H 2.469489 2.050062 1.105092 2.029712 3.145818 6 7 8 6 H 0.000000 7 H 1.781400 0.000000 8 H 3.289858 2.062103 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.3182087 4.6646045 4.3762153 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5355477630 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004023 -0.000613 -0.002938 Rot= 0.999999 0.000057 0.001008 -0.000090 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136476493 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000782591 -0.000137217 -0.000490535 2 8 -0.000451504 0.000153124 0.000276229 3 6 -0.001785460 0.000143506 0.001007643 4 8 0.001208064 -0.000127464 -0.000669894 5 1 0.000021706 0.000018045 0.000048886 6 1 -0.000033213 -0.000015806 -0.000028907 7 1 -0.000000265 -0.000007363 0.000005967 8 1 0.000258081 -0.000026826 -0.000149387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001785460 RMS 0.000555984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001489491 RMS 0.000396460 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 187 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00104 0.04603 0.09986 0.10648 0.15359 Eigenvalues --- 0.16282 0.17952 0.19811 0.23467 0.27467 Eigenvalues --- 0.33526 0.34770 0.34807 0.35201 0.36020 Eigenvalues --- 0.40401 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.55971303D-06 EMin= 1.04229805D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01438994 RMS(Int)= 0.00012576 Iteration 2 RMS(Cart)= 0.00015452 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70830 -0.00002 0.00000 0.00006 0.00006 2.70837 R2 2.05976 -0.00001 0.00000 0.00023 0.00023 2.05999 R3 2.05711 0.00001 0.00000 -0.00026 -0.00026 2.05685 R4 2.06477 0.00001 0.00000 0.00003 0.00003 2.06481 R5 2.54310 0.00002 0.00000 0.00009 0.00009 2.54319 R6 2.25518 -0.00001 0.00000 -0.00000 -0.00000 2.25518 R7 2.08832 0.00000 0.00000 0.00002 0.00002 2.08834 A1 1.89886 -0.00010 0.00000 0.00161 0.00161 1.90047 A2 1.88120 0.00009 0.00000 -0.00167 -0.00167 1.87953 A3 1.94199 -0.00000 0.00000 -0.00003 -0.00004 1.94195 A4 1.91654 0.00001 0.00000 0.00000 0.00000 1.91654 A5 1.91358 0.00001 0.00000 0.00024 0.00024 1.91382 A6 1.91135 -0.00000 0.00000 -0.00017 -0.00017 1.91118 A7 2.06021 -0.00002 0.00000 -0.00074 -0.00074 2.05947 A8 2.14398 0.00003 0.00000 0.00010 0.00009 2.14407 A9 1.97526 -0.00002 0.00000 -0.00001 -0.00002 1.97524 A10 2.16393 -0.00001 0.00000 -0.00005 -0.00006 2.16387 D1 1.92086 -0.00004 0.00000 -0.03421 -0.03421 1.88665 D2 -2.28502 -0.00004 0.00000 -0.03426 -0.03426 -2.31928 D3 -0.18917 0.00001 0.00000 -0.03555 -0.03555 -0.22472 D4 -3.03687 -0.00149 0.00000 0.00000 0.00000 -3.03687 D5 0.09825 -0.00056 0.00000 0.00791 0.00791 0.10616 D6 3.13442 0.00103 0.00000 0.00877 0.00877 -3.13999 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.032115 0.001800 NO RMS Displacement 0.014391 0.001200 NO Predicted change in Energy=-3.291406D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068801 -0.085843 0.071810 2 8 0 0.804072 0.767309 0.958144 3 6 0 1.347462 0.216423 2.059244 4 8 0 1.886252 0.860895 2.906911 5 1 0 -0.993219 0.142816 0.162078 6 1 0 0.405874 0.121471 -0.942142 7 1 0 0.238862 -1.139811 0.304428 8 1 0 1.243192 -0.883260 2.092029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433206 0.000000 3 C 2.382485 1.345797 0.000000 4 O 3.498177 2.231046 1.193389 0.000000 5 H 1.090101 2.062515 3.013875 4.042413 0.000000 6 H 1.088437 2.046156 3.147050 4.189687 1.782475 7 H 1.092649 2.093780 2.479465 3.672824 1.784214 8 H 2.469080 2.050098 1.105102 2.029689 3.127152 6 7 8 6 H 0.000000 7 H 1.781197 0.000000 8 H 3.304055 2.066402 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.2916436 4.6653403 4.3767791 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5362606938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.008031 -0.001198 -0.005189 Rot= 0.999993 0.002106 0.001212 0.002963 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136479741 A.U. after 8 cycles NFock= 8 Conv=0.96D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682159 -0.000174434 -0.000409365 2 8 -0.000587902 0.000202121 0.000391713 3 6 -0.000987275 0.000066102 0.000519436 4 8 0.000890425 -0.000101512 -0.000493811 5 1 0.000006660 0.000006645 0.000001036 6 1 -0.000002391 -0.000000102 -0.000005056 7 1 -0.000000713 0.000002347 0.000000009 8 1 -0.000000962 -0.000001166 -0.000003963 ------------------------------------------------------------------- Cartesian Forces: Max 0.000987275 RMS 0.000381844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001248592 RMS 0.000324354 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 187 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.25D-06 DEPred=-3.29D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 8.4853D-01 1.8380D-01 Trust test= 9.87D-01 RLast= 6.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00107 0.04593 0.09979 0.10638 0.15360 Eigenvalues --- 0.16280 0.17905 0.19751 0.23500 0.27459 Eigenvalues --- 0.33525 0.34770 0.34806 0.35194 0.36024 Eigenvalues --- 0.40400 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.06579378D-03 Quartic linear search produced a step of -0.00961. Iteration 1 RMS(Cart)= 0.00029796 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70837 0.00000 -0.00000 0.00002 0.00002 2.70839 R2 2.05999 -0.00000 -0.00000 -0.00001 -0.00002 2.05998 R3 2.05685 0.00000 0.00000 0.00001 0.00001 2.05686 R4 2.06481 -0.00000 -0.00000 -0.00000 -0.00000 2.06480 R5 2.54319 -0.00001 -0.00000 0.00000 -0.00000 2.54319 R6 2.25518 -0.00000 0.00000 0.00000 0.00000 2.25518 R7 2.08834 0.00000 -0.00000 0.00000 0.00000 2.08834 A1 1.90047 -0.00001 -0.00002 -0.00007 -0.00009 1.90038 A2 1.87953 0.00001 0.00002 0.00005 0.00007 1.87960 A3 1.94195 0.00000 0.00000 0.00001 0.00001 1.94196 A4 1.91654 -0.00000 -0.00000 -0.00002 -0.00002 1.91652 A5 1.91382 0.00000 -0.00000 0.00001 0.00001 1.91383 A6 1.91118 0.00000 0.00000 0.00002 0.00002 1.91120 A7 2.05947 -0.00003 0.00001 -0.00011 -0.00010 2.05937 A8 2.14407 -0.00000 -0.00000 -0.00000 -0.00000 2.14407 A9 1.97524 -0.00000 0.00000 -0.00001 -0.00001 1.97523 A10 2.16387 0.00000 0.00000 0.00002 0.00002 2.16389 D1 1.88665 0.00000 0.00033 0.00032 0.00065 1.88730 D2 -2.31928 -0.00000 0.00033 0.00029 0.00062 -2.31866 D3 -0.22472 0.00000 0.00034 0.00035 0.00069 -0.22402 D4 -3.03687 -0.00125 -0.00000 0.00000 0.00000 -3.03687 D5 0.10616 -0.00069 -0.00008 0.00002 -0.00006 0.10611 D6 -3.13999 0.00062 -0.00008 0.00002 -0.00006 -3.14006 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000609 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-2.754023D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4332 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0884 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3458 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.889 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.6889 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2658 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8096 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6538 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5027 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9991 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8464 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1729 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9806 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 108.097 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -132.8851 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -12.8752 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -174.0 -DE/DX = -0.0012 ! ! D5 D(1,2,3,8) 6.0826 -DE/DX = -0.0007 ! ! D6 D(2,3,4,8) -179.9084 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410007 RMS(Int)= 0.00216970 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216965 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216965 Iteration 1 RMS(Cart)= 0.00145728 RMS(Int)= 0.00077111 Iteration 2 RMS(Cart)= 0.00051796 RMS(Int)= 0.00085489 Iteration 3 RMS(Cart)= 0.00018409 RMS(Int)= 0.00091917 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094535 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095503 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095852 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095976 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096021 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068263 -0.085687 0.072233 2 8 0 0.807529 0.766684 0.956010 3 6 0 1.350442 0.215951 2.057421 4 8 0 1.877208 0.861784 2.911592 5 1 0 -0.992784 0.147213 0.163006 6 1 0 0.405125 0.118073 -0.942516 7 1 0 0.234548 -1.139765 0.307069 8 1 0 1.250967 -0.884252 2.087684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433217 0.000000 3 C 2.382423 1.345797 0.000000 4 O 3.497419 2.231045 1.193395 0.000000 5 H 1.090093 2.062456 3.014007 4.037597 0.000000 6 H 1.088444 2.046222 3.146875 4.192169 1.782463 7 H 1.092648 2.093796 2.479298 3.672611 1.784212 8 H 2.469522 2.050101 1.105105 2.029690 3.130930 6 7 8 6 H 0.000000 7 H 1.781212 0.000000 8 H 3.301850 2.066152 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.2130290 4.6661958 4.3783755 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5383136677 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003931 -0.000701 -0.002927 Rot= 0.999999 0.000052 0.000999 -0.000120 Ang= 0.12 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136439703 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000899505 -0.000183303 -0.000554899 2 8 -0.000550035 0.000210260 0.000336679 3 6 -0.001973488 0.000166923 0.001075875 4 8 0.001372794 -0.000157405 -0.000737222 5 1 0.000022960 0.000018684 0.000049230 6 1 -0.000032467 -0.000015930 -0.000028899 7 1 -0.000000146 -0.000009047 0.000006504 8 1 0.000260876 -0.000030181 -0.000147268 ------------------------------------------------------------------- Cartesian Forces: Max 0.001973488 RMS 0.000620477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001706867 RMS 0.000451854 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 188 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00107 0.04594 0.09980 0.10638 0.15359 Eigenvalues --- 0.16280 0.17902 0.19749 0.23502 0.27459 Eigenvalues --- 0.33525 0.34770 0.34806 0.35194 0.36024 Eigenvalues --- 0.40401 0.922871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.35439616D-06 EMin= 1.06584056D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01367119 RMS(Int)= 0.00011398 Iteration 2 RMS(Cart)= 0.00013999 RMS(Int)= 0.00000343 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000343 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70839 -0.00002 0.00000 0.00007 0.00007 2.70846 R2 2.05998 -0.00001 0.00000 0.00021 0.00021 2.06019 R3 2.05686 0.00001 0.00000 -0.00025 -0.00025 2.05661 R4 2.06480 0.00001 0.00000 0.00004 0.00004 2.06485 R5 2.54319 0.00003 0.00000 0.00010 0.00010 2.54329 R6 2.25519 -0.00001 0.00000 -0.00000 -0.00000 2.25519 R7 2.08834 0.00000 0.00000 0.00002 0.00002 2.08837 A1 1.90038 -0.00010 0.00000 0.00150 0.00150 1.90188 A2 1.87960 0.00009 0.00000 -0.00157 -0.00157 1.87803 A3 1.94196 -0.00000 0.00000 -0.00004 -0.00004 1.94192 A4 1.91652 0.00001 0.00000 0.00000 0.00000 1.91653 A5 1.91383 0.00001 0.00000 0.00023 0.00023 1.91406 A6 1.91120 -0.00000 0.00000 -0.00015 -0.00015 1.91105 A7 2.05937 -0.00003 0.00000 -0.00085 -0.00085 2.05852 A8 2.14407 0.00004 0.00000 0.00012 0.00011 2.14417 A9 1.97524 -0.00002 0.00000 -0.00001 -0.00002 1.97522 A10 2.16386 -0.00001 0.00000 -0.00006 -0.00007 2.16379 D1 1.88730 -0.00004 0.00000 -0.03261 -0.03261 1.85468 D2 -2.31866 -0.00004 0.00000 -0.03267 -0.03267 -2.35133 D3 -0.22402 0.00001 0.00000 -0.03387 -0.03387 -0.25789 D4 -3.01942 -0.00171 0.00000 0.00000 0.00000 -3.01942 D5 0.11573 -0.00068 0.00000 0.00780 0.00781 0.12353 D6 3.13445 0.00114 0.00000 0.00865 0.00865 -3.14008 Item Value Threshold Converged? Maximum Force 0.000288 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.030387 0.001800 NO RMS Displacement 0.013673 0.001200 NO Predicted change in Energy=-3.187109D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071219 -0.086305 0.070670 2 8 0 0.819536 0.764116 0.948751 3 6 0 1.346423 0.216515 2.059533 4 8 0 1.879118 0.862660 2.909781 5 1 0 -0.989741 0.141383 0.175869 6 1 0 0.394646 0.124940 -0.946774 7 1 0 0.245209 -1.141011 0.297052 8 1 0 1.234887 -0.882298 2.097618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433255 0.000000 3 C 2.381895 1.345851 0.000000 4 O 3.497083 2.231158 1.193393 0.000000 5 H 1.090204 2.063644 3.001917 4.028011 0.000000 6 H 1.088312 2.045017 3.154703 4.197727 1.782449 7 H 1.092669 2.093818 2.482316 3.675692 1.784467 8 H 2.469058 2.050145 1.105117 2.029661 3.112879 6 7 8 6 H 0.000000 7 H 1.781030 0.000000 8 H 3.314945 2.070853 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.1826600 4.6670392 4.3790212 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5391466147 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.007657 -0.001265 -0.004950 Rot= 0.999993 0.002023 0.001164 0.002821 Ang= 0.42 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136442841 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000803327 -0.000223912 -0.000477147 2 8 -0.000688372 0.000260339 0.000457290 3 6 -0.001176699 0.000083627 0.000600233 4 8 0.001057922 -0.000128892 -0.000569448 5 1 0.000007613 0.000007650 0.000001439 6 1 -0.000002851 -0.000000599 -0.000006679 7 1 -0.000001073 0.000002753 -0.000000244 8 1 0.000000133 -0.000000966 -0.000005444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001176699 RMS 0.000451205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001473578 RMS 0.000382765 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 188 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.14D-06 DEPred=-3.19D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 5.85D-02 DXNew= 8.4853D-01 1.7543D-01 Trust test= 9.85D-01 RLast= 5.85D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00110 0.04569 0.09972 0.10625 0.15360 Eigenvalues --- 0.16278 0.17839 0.19686 0.23523 0.27451 Eigenvalues --- 0.33523 0.34770 0.34806 0.35185 0.36028 Eigenvalues --- 0.40400 0.922881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.09836541D-03 Quartic linear search produced a step of -0.01246. Iteration 1 RMS(Cart)= 0.00041857 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70846 0.00000 -0.00000 0.00002 0.00001 2.70848 R2 2.06019 -0.00001 -0.00000 -0.00001 -0.00002 2.06017 R3 2.05661 0.00000 0.00000 0.00001 0.00001 2.05663 R4 2.06485 -0.00000 -0.00000 -0.00000 -0.00000 2.06484 R5 2.54329 -0.00001 -0.00000 0.00000 -0.00000 2.54329 R6 2.25519 -0.00000 0.00000 0.00000 0.00000 2.25519 R7 2.08837 0.00000 -0.00000 0.00000 0.00000 2.08837 A1 1.90188 -0.00001 -0.00002 -0.00009 -0.00010 1.90177 A2 1.87803 0.00001 0.00002 0.00007 0.00009 1.87812 A3 1.94192 0.00000 0.00000 0.00001 0.00001 1.94193 A4 1.91653 -0.00000 -0.00000 -0.00001 -0.00001 1.91651 A5 1.91406 0.00000 -0.00000 0.00001 0.00000 1.91407 A6 1.91105 0.00000 0.00000 0.00002 0.00002 1.91107 A7 2.05852 -0.00002 0.00001 -0.00008 -0.00007 2.05845 A8 2.14417 -0.00000 -0.00000 -0.00000 -0.00000 2.14417 A9 1.97522 -0.00000 0.00000 -0.00002 -0.00002 1.97520 A10 2.16379 0.00000 0.00000 0.00002 0.00002 2.16381 D1 1.85468 0.00000 0.00041 0.00050 0.00091 1.85559 D2 -2.35133 -0.00000 0.00041 0.00048 0.00089 -2.35045 D3 -0.25789 0.00000 0.00042 0.00055 0.00097 -0.25692 D4 -3.01942 -0.00147 -0.00000 0.00000 0.00000 -3.01942 D5 0.12353 -0.00081 -0.00010 0.00003 -0.00006 0.12347 D6 -3.14008 0.00074 -0.00011 0.00004 -0.00007 -3.14015 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-3.303983D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4333 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0883 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3459 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 108.9696 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.6031 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2641 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8088 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6677 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4953 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.9448 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8521 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1719 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9759 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 106.2655 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -134.7215 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -14.7761 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -173.0 -DE/DX = -0.0015 ! ! D5 D(1,2,3,8) 7.078 -DE/DX = -0.0008 ! ! D6 D(2,3,4,8) -179.9136 -DE/DX = 0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410050 RMS(Int)= 0.00216967 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216962 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216962 Iteration 1 RMS(Cart)= 0.00145741 RMS(Int)= 0.00077108 Iteration 2 RMS(Cart)= 0.00051799 RMS(Int)= 0.00085486 Iteration 3 RMS(Cart)= 0.00018410 RMS(Int)= 0.00091913 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094531 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095499 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095848 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095972 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096017 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070658 -0.086124 0.071105 2 8 0 0.822890 0.763420 0.946700 3 6 0 1.349433 0.215987 2.057728 4 8 0 1.869981 0.863630 2.914342 5 1 0 -0.989314 0.145904 0.176692 6 1 0 0.394008 0.121565 -0.947104 7 1 0 0.240769 -1.140974 0.299749 8 1 0 1.242871 -0.883407 2.093287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433264 0.000000 3 C 2.381849 1.345850 0.000000 4 O 3.496225 2.231156 1.193398 0.000000 5 H 1.090195 2.063570 3.002156 4.023111 0.000000 6 H 1.088320 2.045095 3.154484 4.199991 1.782439 7 H 1.092668 2.093831 2.482130 3.675441 1.784461 8 H 2.469609 2.050143 1.105119 2.029664 3.116965 6 7 8 6 H 0.000000 7 H 1.781047 0.000000 8 H 3.312781 2.070587 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.0937420 4.6679771 4.3808321 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5414089375 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003838 -0.000781 -0.002916 Rot= 0.999999 0.000047 0.000990 -0.000149 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136396725 A.U. after 8 cycles NFock= 8 Conv=0.87D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001018905 -0.000236113 -0.000619056 2 8 -0.000648606 0.000276383 0.000397876 3 6 -0.002169516 0.000189286 0.001142474 4 8 0.001543368 -0.000188960 -0.000803395 5 1 0.000024064 0.000019362 0.000049517 6 1 -0.000031796 -0.000016044 -0.000029099 7 1 -0.000000148 -0.000010684 0.000006916 8 1 0.000263729 -0.000033230 -0.000145234 ------------------------------------------------------------------- Cartesian Forces: Max 0.002169516 RMS 0.000687416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001930354 RMS 0.000509054 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 189 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00110 0.04570 0.09972 0.10625 0.15359 Eigenvalues --- 0.16277 0.17836 0.19684 0.23525 0.27450 Eigenvalues --- 0.33523 0.34770 0.34806 0.35185 0.36028 Eigenvalues --- 0.40400 0.922881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.13976451D-06 EMin= 1.09841455D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01282978 RMS(Int)= 0.00010097 Iteration 2 RMS(Cart)= 0.00012393 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70848 -0.00002 0.00000 0.00008 0.00008 2.70855 R2 2.06017 -0.00001 0.00000 0.00019 0.00019 2.06036 R3 2.05663 0.00001 0.00000 -0.00023 -0.00023 2.05639 R4 2.06484 0.00001 0.00000 0.00005 0.00005 2.06489 R5 2.54329 0.00003 0.00000 0.00012 0.00012 2.54341 R6 2.25520 -0.00001 0.00000 -0.00000 -0.00000 2.25519 R7 2.08837 0.00000 0.00000 0.00003 0.00003 2.08840 A1 1.90177 -0.00010 0.00000 0.00137 0.00137 1.90314 A2 1.87812 0.00009 0.00000 -0.00144 -0.00144 1.87667 A3 1.94193 -0.00000 0.00000 -0.00004 -0.00004 1.94189 A4 1.91651 0.00001 0.00000 0.00001 0.00001 1.91652 A5 1.91407 0.00001 0.00000 0.00022 0.00022 1.91429 A6 1.91107 -0.00000 0.00000 -0.00013 -0.00013 1.91095 A7 2.05845 -0.00003 0.00000 -0.00093 -0.00093 2.05752 A8 2.14416 0.00004 0.00000 0.00013 0.00012 2.14429 A9 1.97522 -0.00003 0.00000 -0.00001 -0.00002 1.97519 A10 2.16378 -0.00001 0.00000 -0.00007 -0.00008 2.16370 D1 1.85559 -0.00004 0.00000 -0.03076 -0.03076 1.82484 D2 -2.35045 -0.00004 0.00000 -0.03082 -0.03082 -2.38127 D3 -0.25692 0.00002 0.00000 -0.03191 -0.03191 -0.28883 D4 -3.00197 -0.00193 0.00000 0.00000 0.00000 -3.00197 D5 0.13309 -0.00080 0.00000 0.00769 0.00770 0.14079 D6 3.13435 0.00125 0.00000 0.00853 0.00853 -3.14030 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.028337 0.001800 NO RMS Displacement 0.012832 0.001200 NO Predicted change in Energy=-3.078104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073457 -0.086764 0.069670 2 8 0 0.834212 0.760745 0.939924 3 6 0 1.345555 0.216576 2.059697 4 8 0 1.871698 0.864583 2.912607 5 1 0 -0.986215 0.140473 0.188844 6 1 0 0.384172 0.128061 -0.950859 7 1 0 0.250541 -1.142233 0.290131 8 1 0 1.227876 -0.881440 2.102486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433304 0.000000 3 C 2.381271 1.345913 0.000000 4 O 3.495857 2.231286 1.193397 0.000000 5 H 1.090296 2.064658 2.990490 4.013836 0.000000 6 H 1.088197 2.043988 3.161572 4.204945 1.782425 7 H 1.092693 2.093855 2.485313 3.678701 1.784702 8 H 2.469116 2.050193 1.105132 2.029630 3.099762 6 7 8 6 H 0.000000 7 H 1.780888 0.000000 8 H 3.324732 2.075530 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 48.0605350 4.6688963 4.3815379 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5423116988 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.007220 -0.001303 -0.004675 Rot= 0.999994 0.001923 0.001108 0.002658 Ang= 0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136399752 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000926991 -0.000279399 -0.000545033 2 8 -0.000789036 0.000326905 0.000523539 3 6 -0.001374413 0.000100965 0.000679156 4 8 0.001231661 -0.000158067 -0.000643835 5 1 0.000008272 0.000008487 0.000001735 6 1 -0.000003306 -0.000001025 -0.000008159 7 1 -0.000001446 0.000003026 -0.000000514 8 1 0.000001277 -0.000000891 -0.000006888 ------------------------------------------------------------------- Cartesian Forces: Max 0.001374413 RMS 0.000522622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001704978 RMS 0.000442849 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 189 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.03D-06 DEPred=-3.08D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.52D-02 DXNew= 8.4853D-01 1.6571D-01 Trust test= 9.83D-01 RLast= 5.52D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00114 0.04529 0.09965 0.10609 0.15360 Eigenvalues --- 0.16273 0.17757 0.19621 0.23534 0.27444 Eigenvalues --- 0.33521 0.34769 0.34806 0.35175 0.36032 Eigenvalues --- 0.40400 0.922891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.13972120D-03 Quartic linear search produced a step of -0.01432. Iteration 1 RMS(Cart)= 0.00051908 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70855 0.00000 -0.00000 0.00001 0.00001 2.70856 R2 2.06036 -0.00001 -0.00000 -0.00002 -0.00002 2.06034 R3 2.05639 0.00001 0.00000 0.00001 0.00002 2.05641 R4 2.06489 -0.00000 -0.00000 -0.00000 -0.00000 2.06489 R5 2.54341 -0.00001 -0.00000 0.00000 -0.00000 2.54341 R6 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 R7 2.08840 -0.00000 -0.00000 0.00000 0.00000 2.08840 A1 1.90314 -0.00002 -0.00002 -0.00010 -0.00012 1.90302 A2 1.87667 0.00001 0.00002 0.00008 0.00010 1.87678 A3 1.94189 0.00000 0.00000 0.00001 0.00001 1.94190 A4 1.91652 -0.00000 -0.00000 -0.00001 -0.00001 1.91650 A5 1.91429 0.00000 -0.00000 0.00000 -0.00000 1.91428 A6 1.91095 -0.00000 0.00000 0.00002 0.00002 1.91096 A7 2.05752 -0.00002 0.00001 -0.00006 -0.00005 2.05747 A8 2.14429 -0.00000 -0.00000 -0.00000 -0.00000 2.14428 A9 1.97519 -0.00000 0.00000 -0.00002 -0.00002 1.97517 A10 2.16370 0.00001 0.00000 0.00003 0.00003 2.16373 D1 1.82484 0.00000 0.00044 0.00068 0.00112 1.82596 D2 -2.38127 -0.00000 0.00044 0.00066 0.00110 -2.38016 D3 -0.28883 0.00001 0.00046 0.00074 0.00119 -0.28764 D4 -3.00197 -0.00170 -0.00000 0.00000 0.00000 -3.00197 D5 0.14079 -0.00094 -0.00011 0.00005 -0.00006 0.14073 D6 -3.14030 0.00085 -0.00012 0.00005 -0.00007 -3.14037 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001175 0.001800 YES RMS Displacement 0.000519 0.001200 YES Predicted change in Energy=-4.127804D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4333 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0882 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3459 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.0419 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.5254 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2621 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8084 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6805 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4891 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.8873 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8587 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1703 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9709 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 104.5554 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -136.4365 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -16.5488 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -172.0 -DE/DX = -0.0017 ! ! D5 D(1,2,3,8) 8.0666 -DE/DX = -0.0009 ! ! D6 D(2,3,4,8) -179.9261 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410097 RMS(Int)= 0.00216965 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216960 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216960 Iteration 1 RMS(Cart)= 0.00145755 RMS(Int)= 0.00077105 Iteration 2 RMS(Cart)= 0.00051803 RMS(Int)= 0.00085482 Iteration 3 RMS(Cart)= 0.00018411 RMS(Int)= 0.00091910 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094527 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095495 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095844 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095968 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096013 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072878 -0.086557 0.070114 2 8 0 0.837482 0.759983 0.937944 3 6 0 1.348587 0.215996 2.057912 4 8 0 1.862476 0.865619 2.917047 5 1 0 -0.985794 0.145102 0.189580 6 1 0 0.383629 0.124714 -0.951155 7 1 0 0.245998 -1.142202 0.292873 8 1 0 1.236041 -0.882655 2.098185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433310 0.000000 3 C 2.381242 1.345912 0.000000 4 O 3.494900 2.231283 1.193401 0.000000 5 H 1.090286 2.064573 2.990823 4.008848 0.000000 6 H 1.088206 2.044075 3.161323 4.207008 1.782417 7 H 1.092693 2.093866 2.485108 3.678401 1.784693 8 H 2.469775 2.050187 1.105134 2.029635 3.104127 6 7 8 6 H 0.000000 7 H 1.780906 0.000000 8 H 3.322630 2.075258 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.9614939 4.6699171 4.3835641 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5447872183 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003757 -0.000856 -0.002912 Rot= 1.000000 0.000043 0.000982 -0.000172 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136347395 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001140356 -0.000295155 -0.000683219 2 8 -0.000747076 0.000351242 0.000459624 3 6 -0.002372998 0.000209516 0.001207076 4 8 0.001719659 -0.000221302 -0.000868128 5 1 0.000025042 0.000019910 0.000049689 6 1 -0.000031150 -0.000016113 -0.000029178 7 1 -0.000000228 -0.000012152 0.000007226 8 1 0.000266394 -0.000035945 -0.000143090 ------------------------------------------------------------------- Cartesian Forces: Max 0.002372998 RMS 0.000756568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002159807 RMS 0.000567946 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 190 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00114 0.04530 0.09965 0.10609 0.15359 Eigenvalues --- 0.16273 0.17754 0.19620 0.23536 0.27444 Eigenvalues --- 0.33521 0.34769 0.34806 0.35175 0.36032 Eigenvalues --- 0.40400 0.922891000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.92776284D-06 EMin= 1.13977324D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01190686 RMS(Int)= 0.00008766 Iteration 2 RMS(Cart)= 0.00010754 RMS(Int)= 0.00000323 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000323 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70856 -0.00003 0.00000 0.00008 0.00008 2.70864 R2 2.06034 -0.00001 0.00000 0.00017 0.00017 2.06051 R3 2.05641 0.00002 0.00000 -0.00021 -0.00021 2.05620 R4 2.06489 0.00001 0.00000 0.00005 0.00005 2.06494 R5 2.54341 0.00003 0.00000 0.00013 0.00013 2.54354 R6 2.25520 -0.00000 0.00000 -0.00001 -0.00001 2.25520 R7 2.08840 0.00000 0.00000 0.00003 0.00003 2.08843 A1 1.90302 -0.00010 0.00000 0.00123 0.00123 1.90425 A2 1.87678 0.00009 0.00000 -0.00131 -0.00131 1.87547 A3 1.94190 -0.00000 0.00000 -0.00005 -0.00005 1.94185 A4 1.91651 0.00001 0.00000 0.00001 0.00001 1.91652 A5 1.91428 0.00001 0.00000 0.00020 0.00020 1.91449 A6 1.91096 -0.00000 0.00000 -0.00011 -0.00011 1.91086 A7 2.05747 -0.00004 0.00000 -0.00099 -0.00099 2.05649 A8 2.14428 0.00004 0.00000 0.00015 0.00014 2.14442 A9 1.97519 -0.00003 0.00000 -0.00002 -0.00003 1.97515 A10 2.16370 -0.00001 0.00000 -0.00008 -0.00009 2.16361 D1 1.82596 -0.00004 0.00000 -0.02873 -0.02873 1.79723 D2 -2.38016 -0.00003 0.00000 -0.02879 -0.02879 -2.40895 D3 -0.28764 0.00002 0.00000 -0.02977 -0.02977 -0.31741 D4 -2.98451 -0.00216 0.00000 0.00000 0.00000 -2.98451 D5 0.15035 -0.00093 0.00000 0.00759 0.00759 0.15794 D6 3.13413 0.00137 0.00000 0.00841 0.00841 -3.14064 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.026067 0.001800 NO RMS Displacement 0.011909 0.001200 NO Predicted change in Energy=-2.970478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075500 -0.087201 0.068807 2 8 0 0.848053 0.757258 0.931675 3 6 0 1.344867 0.216595 2.059740 4 8 0 1.863985 0.866632 2.915408 5 1 0 -0.982701 0.140110 0.200939 6 1 0 0.374495 0.130787 -0.954437 7 1 0 0.254851 -1.143452 0.283763 8 1 0 1.222246 -0.880730 2.106605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433350 0.000000 3 C 2.380630 1.345983 0.000000 4 O 3.494512 2.231429 1.193398 0.000000 5 H 1.090375 2.065553 2.979691 3.999974 0.000000 6 H 1.088093 2.043072 3.167688 4.211383 1.782404 7 H 1.092721 2.093891 2.488364 3.681753 1.784917 8 H 2.469278 2.050241 1.105150 2.029598 3.087955 6 7 8 6 H 0.000000 7 H 1.780769 0.000000 8 H 3.333440 2.080295 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.9263821 4.6708812 4.3843086 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5457096157 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.006743 -0.001314 -0.004378 Rot= 0.999995 0.001811 0.001048 0.002482 Ang= 0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136350315 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001052397 -0.000340586 -0.000613150 2 8 -0.000889405 0.000401843 0.000590425 3 6 -0.001579266 0.000116788 0.000755823 4 8 0.001410940 -0.000188300 -0.000716824 5 1 0.000008567 0.000009048 0.000001910 6 1 -0.000003625 -0.000001311 -0.000009310 7 1 -0.000001773 0.000003201 -0.000000763 8 1 0.000002165 -0.000000684 -0.000008112 ------------------------------------------------------------------- Cartesian Forces: Max 0.001579266 RMS 0.000595818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001942165 RMS 0.000504440 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 190 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.92D-06 DEPred=-2.97D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 5.17D-02 DXNew= 8.4853D-01 1.5512D-01 Trust test= 9.83D-01 RLast= 5.17D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00119 0.04475 0.09957 0.10591 0.15360 Eigenvalues --- 0.16268 0.17661 0.19562 0.23535 0.27440 Eigenvalues --- 0.33519 0.34767 0.34807 0.35164 0.36036 Eigenvalues --- 0.40399 0.922901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.18856319D-03 Quartic linear search produced a step of -0.01519. Iteration 1 RMS(Cart)= 0.00058787 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70864 0.00000 -0.00000 0.00001 0.00001 2.70864 R2 2.06051 -0.00001 -0.00000 -0.00002 -0.00002 2.06049 R3 2.05620 0.00001 0.00000 0.00002 0.00002 2.05622 R4 2.06494 -0.00000 -0.00000 -0.00000 -0.00000 2.06494 R5 2.54354 -0.00001 -0.00000 0.00000 -0.00000 2.54354 R6 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25519 R7 2.08843 -0.00000 -0.00000 0.00000 0.00000 2.08843 A1 1.90425 -0.00002 -0.00002 -0.00010 -0.00012 1.90413 A2 1.87547 0.00001 0.00002 0.00009 0.00011 1.87558 A3 1.94185 0.00000 0.00000 0.00001 0.00001 1.94186 A4 1.91652 -0.00000 -0.00000 -0.00001 -0.00001 1.91650 A5 1.91449 0.00000 -0.00000 -0.00000 -0.00000 1.91448 A6 1.91086 -0.00000 0.00000 0.00002 0.00002 1.91087 A7 2.05649 -0.00001 0.00001 -0.00004 -0.00002 2.05646 A8 2.14442 -0.00000 -0.00000 -0.00000 -0.00001 2.14442 A9 1.97515 -0.00000 0.00000 -0.00003 -0.00003 1.97513 A10 2.16361 0.00001 0.00000 0.00003 0.00003 2.16364 D1 1.79723 0.00000 0.00044 0.00083 0.00126 1.79849 D2 -2.40895 -0.00000 0.00044 0.00081 0.00125 -2.40770 D3 -0.31741 0.00001 0.00045 0.00089 0.00134 -0.31606 D4 -2.98451 -0.00194 -0.00000 0.00000 0.00000 -2.98451 D5 0.15794 -0.00107 -0.00012 0.00006 -0.00005 0.15789 D6 -3.14064 0.00097 -0.00013 0.00007 -0.00006 -3.14070 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000588 0.001200 YES Predicted change in Energy=-4.942662D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4333 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0881 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.346 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.1056 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.4563 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.26 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8083 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.692 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.484 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.828 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8662 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.168 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9657 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 102.9735 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -138.0227 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -18.186 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -171.0 -DE/DX = -0.0019 ! ! D5 D(1,2,3,8) 9.0494 -DE/DX = -0.0011 ! ! D6 D(2,3,4,8) -179.9453 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410146 RMS(Int)= 0.00216963 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216957 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216957 Iteration 1 RMS(Cart)= 0.00145771 RMS(Int)= 0.00077103 Iteration 2 RMS(Cart)= 0.00051807 RMS(Int)= 0.00085479 Iteration 3 RMS(Cart)= 0.00018412 RMS(Int)= 0.00091906 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094524 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095491 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095840 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095964 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096009 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074909 -0.086972 0.069257 2 8 0 0.851262 0.756434 0.929748 3 6 0 1.347914 0.215970 2.057978 4 8 0 1.854687 0.867722 2.919726 5 1 0 -0.982281 0.144824 0.201613 6 1 0 0.374022 0.127481 -0.954710 7 1 0 0.250236 -1.143424 0.286532 8 1 0 1.230547 -0.882036 2.102357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433353 0.000000 3 C 2.380615 1.345982 0.000000 4 O 3.493454 2.231425 1.193402 0.000000 5 H 1.090366 2.065461 2.980095 3.994885 0.000000 6 H 1.088103 2.043164 3.167426 4.213262 1.782398 7 H 1.092721 2.093900 2.488146 3.681397 1.784907 8 H 2.470045 2.050232 1.105151 2.029604 3.092552 6 7 8 6 H 0.000000 7 H 1.780788 0.000000 8 H 3.331429 2.080037 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.8173544 4.6719872 4.3865519 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5484024739 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003692 -0.000925 -0.002920 Rot= 1.000000 0.000042 0.000976 -0.000189 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136291569 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001263232 -0.000359919 -0.000747427 2 8 -0.000844847 0.000434732 0.000521922 3 6 -0.002583032 0.000226586 0.001269560 4 8 0.001901012 -0.000253802 -0.000931438 5 1 0.000025731 0.000020223 0.000049712 6 1 -0.000030420 -0.000016075 -0.000029075 7 1 -0.000000330 -0.000013558 0.000007480 8 1 0.000268654 -0.000038188 -0.000140734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002583032 RMS 0.000827631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002394638 RMS 0.000628333 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 191 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00119 0.04476 0.09957 0.10592 0.15359 Eigenvalues --- 0.16267 0.17658 0.19561 0.23537 0.27440 Eigenvalues --- 0.33519 0.34767 0.34807 0.35164 0.36036 Eigenvalues --- 0.40400 0.922901000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.72996062D-06 EMin= 1.18861858D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01095591 RMS(Int)= 0.00007499 Iteration 2 RMS(Cart)= 0.00009190 RMS(Int)= 0.00000315 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000315 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70864 -0.00003 0.00000 0.00007 0.00007 2.70872 R2 2.06049 -0.00001 0.00000 0.00015 0.00015 2.06064 R3 2.05622 0.00002 0.00000 -0.00019 -0.00019 2.05602 R4 2.06494 0.00001 0.00000 0.00006 0.00006 2.06500 R5 2.54354 0.00004 0.00000 0.00015 0.00015 2.54369 R6 2.25520 -0.00000 0.00000 -0.00001 -0.00001 2.25520 R7 2.08843 0.00000 0.00000 0.00003 0.00003 2.08846 A1 1.90413 -0.00010 0.00000 0.00109 0.00109 1.90522 A2 1.87558 0.00009 0.00000 -0.00117 -0.00117 1.87441 A3 1.94186 -0.00000 0.00000 -0.00005 -0.00005 1.94182 A4 1.91651 0.00001 0.00000 0.00002 0.00002 1.91652 A5 1.91448 0.00001 0.00000 0.00018 0.00018 1.91467 A6 1.91087 -0.00000 0.00000 -0.00009 -0.00009 1.91078 A7 2.05646 -0.00004 0.00000 -0.00102 -0.00102 2.05544 A8 2.14441 0.00005 0.00000 0.00017 0.00016 2.14457 A9 1.97514 -0.00003 0.00000 -0.00003 -0.00004 1.97510 A10 2.16361 -0.00001 0.00000 -0.00009 -0.00009 2.16352 D1 1.79849 -0.00004 0.00000 -0.02665 -0.02665 1.77184 D2 -2.40770 -0.00003 0.00000 -0.02670 -0.02670 -2.43441 D3 -0.31606 0.00002 0.00000 -0.02757 -0.02757 -0.34364 D4 -2.96706 -0.00239 0.00000 0.00000 0.00000 -2.96706 D5 0.16751 -0.00106 0.00000 0.00749 0.00749 0.17500 D6 3.13381 0.00148 0.00000 0.00831 0.00831 -3.14107 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.023710 0.001800 NO RMS Displacement 0.010958 0.001200 NO Predicted change in Energy=-2.870108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077343 -0.087605 0.068074 2 8 0 0.861061 0.753708 0.923987 3 6 0 1.344359 0.216568 2.059673 4 8 0 1.855987 0.868779 2.918194 5 1 0 -0.979244 0.140290 0.212146 6 1 0 0.365609 0.133106 -0.957565 7 1 0 0.258182 -1.144647 0.277994 8 1 0 1.218001 -0.880199 2.109997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433391 0.000000 3 C 2.379984 1.346061 0.000000 4 O 3.493054 2.231587 1.193398 0.000000 5 H 1.090444 2.066330 2.969564 3.986468 0.000000 6 H 1.088000 2.042267 3.173112 4.217101 1.782388 7 H 1.092752 2.093925 2.491399 3.684769 1.785111 8 H 2.469566 2.050287 1.105168 2.029564 3.077519 6 7 8 6 H 0.000000 7 H 1.780674 0.000000 8 H 3.341151 2.085047 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.7811364 4.6729688 4.3873168 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5492960159 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.006253 -0.001303 -0.004074 Rot= 0.999995 0.001693 0.000986 0.002302 Ang= 0.35 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136294391 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001178853 -0.000406934 -0.000681326 2 8 -0.000988951 0.000485058 0.000657600 3 6 -0.001790338 0.000130123 0.000829353 4 8 0.001595120 -0.000218714 -0.000787808 5 1 0.000008527 0.000009217 0.000001897 6 1 -0.000003774 -0.000001469 -0.000009801 7 1 -0.000002008 0.000003300 -0.000000961 8 1 0.000002570 -0.000000579 -0.000008953 ------------------------------------------------------------------- Cartesian Forces: Max 0.001790338 RMS 0.000670465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002184198 RMS 0.000567290 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 191 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.82D-06 DEPred=-2.87D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 4.81D-02 DXNew= 8.4853D-01 1.4427D-01 Trust test= 9.83D-01 RLast= 4.81D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00124 0.04409 0.09949 0.10573 0.15360 Eigenvalues --- 0.16260 0.17557 0.19510 0.23529 0.27440 Eigenvalues --- 0.33517 0.34764 0.34807 0.35152 0.36040 Eigenvalues --- 0.40399 0.922911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07262452D-08 EMin= 1.24305019D-03 Quartic linear search produced a step of -0.01535. Iteration 1 RMS(Cart)= 0.00062585 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70872 -0.00000 -0.00000 0.00000 0.00000 2.70872 R2 2.06064 -0.00001 -0.00000 -0.00002 -0.00002 2.06062 R3 2.05602 0.00001 0.00000 0.00002 0.00002 2.05604 R4 2.06500 -0.00000 -0.00000 0.00000 -0.00000 2.06500 R5 2.54369 -0.00001 -0.00000 0.00000 -0.00000 2.54369 R6 2.25520 -0.00000 0.00000 -0.00000 -0.00000 2.25519 R7 2.08846 -0.00000 -0.00000 0.00000 0.00000 2.08847 A1 1.90522 -0.00002 -0.00002 -0.00011 -0.00012 1.90509 A2 1.87441 0.00001 0.00002 0.00010 0.00012 1.87452 A3 1.94182 0.00000 0.00000 0.00001 0.00001 1.94182 A4 1.91652 -0.00000 -0.00000 -0.00001 -0.00001 1.91651 A5 1.91467 0.00000 -0.00000 -0.00000 -0.00001 1.91466 A6 1.91078 -0.00000 0.00000 0.00001 0.00002 1.91080 A7 2.05544 -0.00001 0.00002 -0.00002 -0.00000 2.05544 A8 2.14457 -0.00000 -0.00000 -0.00000 -0.00001 2.14456 A9 1.97510 -0.00001 0.00000 -0.00003 -0.00003 1.97507 A10 2.16352 0.00001 0.00000 0.00004 0.00004 2.16356 D1 1.77184 0.00000 0.00041 0.00093 0.00134 1.77318 D2 -2.43441 -0.00000 0.00041 0.00092 0.00133 -2.43308 D3 -0.34364 0.00001 0.00042 0.00100 0.00142 -0.34221 D4 -2.96706 -0.00218 -0.00000 0.00000 0.00000 -2.96706 D5 0.17500 -0.00120 -0.00012 0.00007 -0.00005 0.17496 D6 -3.14107 0.00109 -0.00013 0.00008 -0.00005 -3.14112 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001464 0.001800 YES RMS Displacement 0.000626 0.001200 YES Predicted change in Energy=-5.499779D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,6) 1.088 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3461 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.1609 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.3957 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2579 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8085 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7023 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4798 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7683 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8746 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1649 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9604 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 101.5188 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -139.4812 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -19.6889 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -170.0 -DE/DX = -0.0022 ! ! D5 D(1,2,3,8) 10.027 -DE/DX = -0.0012 ! ! D6 D(2,3,4,8) -179.9701 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410197 RMS(Int)= 0.00216960 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216955 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216955 Iteration 1 RMS(Cart)= 0.00145787 RMS(Int)= 0.00077100 Iteration 2 RMS(Cart)= 0.00051812 RMS(Int)= 0.00085477 Iteration 3 RMS(Cart)= 0.00018413 RMS(Int)= 0.00091903 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094520 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095488 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095836 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095961 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096005 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076746 -0.087355 0.068527 2 8 0 0.864233 0.752822 0.922096 3 6 0 1.347416 0.215903 2.057935 4 8 0 1.846622 0.869909 2.922386 5 1 0 -0.978820 0.145067 0.212783 6 1 0 0.365183 0.129852 -0.957822 7 1 0 0.253523 -1.144621 0.280771 8 1 0 1.226394 -0.881577 2.105824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433391 0.000000 3 C 2.379981 1.346061 0.000000 4 O 3.491895 2.231583 1.193402 0.000000 5 H 1.090435 2.066236 2.970013 3.981265 0.000000 6 H 1.088011 2.042359 3.172850 4.218811 1.782383 7 H 1.092753 2.093932 2.491172 3.684349 1.785100 8 H 2.470436 2.050276 1.105170 2.029571 3.082299 6 7 8 6 H 0.000000 7 H 1.780692 0.000000 8 H 3.339251 2.084823 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.6621891 4.6741654 4.3897809 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5522170420 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003641 -0.000990 -0.002937 Rot= 1.000000 0.000044 0.000973 -0.000200 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136229130 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001386992 -0.000429860 -0.000811631 2 8 -0.000941446 0.000526440 0.000584618 3 6 -0.002798848 0.000239804 0.001329618 4 8 0.002086811 -0.000285790 -0.000993073 5 1 0.000026121 0.000020259 0.000049602 6 1 -0.000029604 -0.000015941 -0.000028705 7 1 -0.000000437 -0.000014908 0.000007680 8 1 0.000270411 -0.000040002 -0.000138108 ------------------------------------------------------------------- Cartesian Forces: Max 0.002798848 RMS 0.000900317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002634041 RMS 0.000689980 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 192 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00124 0.04410 0.09949 0.10573 0.15358 Eigenvalues --- 0.16260 0.17554 0.19509 0.23531 0.27439 Eigenvalues --- 0.33517 0.34764 0.34807 0.35152 0.36040 Eigenvalues --- 0.40399 0.922911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55104961D-06 EMin= 1.24310912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01001863 RMS(Int)= 0.00006353 Iteration 2 RMS(Cart)= 0.00007776 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70872 -0.00003 0.00000 0.00006 0.00006 2.70878 R2 2.06062 -0.00001 0.00000 0.00013 0.00013 2.06075 R3 2.05604 0.00002 0.00000 -0.00017 -0.00017 2.05587 R4 2.06500 0.00002 0.00000 0.00007 0.00007 2.06507 R5 2.54369 0.00004 0.00000 0.00016 0.00016 2.54385 R6 2.25520 -0.00000 0.00000 -0.00001 -0.00001 2.25519 R7 2.08847 0.00000 0.00000 0.00003 0.00003 2.08850 A1 1.90509 -0.00010 0.00000 0.00096 0.00095 1.90605 A2 1.87452 0.00009 0.00000 -0.00104 -0.00104 1.87349 A3 1.94183 -0.00000 0.00000 -0.00005 -0.00005 1.94178 A4 1.91651 0.00001 0.00000 0.00002 0.00002 1.91653 A5 1.91466 0.00001 0.00000 0.00016 0.00016 1.91482 A6 1.91080 -0.00000 0.00000 -0.00007 -0.00007 1.91073 A7 2.05544 -0.00005 0.00000 -0.00103 -0.00103 2.05441 A8 2.14456 0.00005 0.00000 0.00018 0.00017 2.14473 A9 1.97508 -0.00003 0.00000 -0.00004 -0.00005 1.97503 A10 2.16352 -0.00001 0.00000 -0.00009 -0.00010 2.16343 D1 1.77318 -0.00004 0.00000 -0.02461 -0.02461 1.74857 D2 -2.43308 -0.00003 0.00000 -0.02465 -0.02465 -2.45773 D3 -0.34221 0.00002 0.00000 -0.02541 -0.02541 -0.36763 D4 -2.94961 -0.00263 0.00000 0.00000 0.00000 -2.94961 D5 0.18458 -0.00119 0.00000 0.00741 0.00741 0.19199 D6 3.13338 0.00160 0.00000 0.00821 0.00821 -3.14159 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.021371 0.001800 NO RMS Displacement 0.010021 0.001200 NO Predicted change in Energy=-2.779375D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078991 -0.087967 0.067458 2 8 0 0.873269 0.750132 0.916823 3 6 0 1.344025 0.216491 2.059508 4 8 0 1.847717 0.870995 2.920967 5 1 0 -0.975875 0.140986 0.222493 6 1 0 0.357479 0.135026 -0.960299 7 1 0 0.260606 -1.145805 0.272835 8 1 0 1.215084 -0.879858 2.112713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433425 0.000000 3 C 2.379342 1.346147 0.000000 4 O 3.491492 2.231760 1.193395 0.000000 5 H 1.090503 2.066999 2.960111 3.973329 0.000000 6 H 1.087918 2.041564 3.177915 4.222166 1.782376 7 H 1.092788 2.093956 2.494363 3.687683 1.785287 8 H 2.469994 2.050332 1.105187 2.029528 3.068445 6 7 8 6 H 0.000000 7 H 1.780599 0.000000 8 H 3.347967 2.089715 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.6254805 4.6751432 4.3905514 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5530396505 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005769 -0.001275 -0.003777 Rot= 0.999996 0.001576 0.000925 0.002126 Ang= 0.32 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136231865 A.U. after 8 cycles NFock= 8 Conv=0.94D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001305706 -0.000478037 -0.000749346 2 8 -0.001087007 0.000576231 0.000725075 3 6 -0.002006718 0.000140228 0.000899738 4 8 0.001783287 -0.000248792 -0.000856822 5 1 0.000008130 0.000009043 0.000001757 6 1 -0.000003725 -0.000001482 -0.000009867 7 1 -0.000002145 0.000003236 -0.000001098 8 1 0.000002471 -0.000000427 -0.000009438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002006718 RMS 0.000746294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002430078 RMS 0.000631139 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 192 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-06 DEPred=-2.78D-06 R= 9.84D-01 TightC=F SS= 1.41D+00 RLast= 4.45D-02 DXNew= 8.4853D-01 1.3364D-01 Trust test= 9.84D-01 RLast= 4.45D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00130 0.04338 0.09941 0.10555 0.15360 Eigenvalues --- 0.16251 0.17450 0.19467 0.23520 0.27442 Eigenvalues --- 0.33516 0.34761 0.34807 0.35141 0.36045 Eigenvalues --- 0.40399 0.922921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11898350D-08 EMin= 1.30052207D-03 Quartic linear search produced a step of -0.01492. Iteration 1 RMS(Cart)= 0.00063082 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70878 -0.00000 -0.00000 -0.00000 -0.00000 2.70878 R2 2.06075 -0.00001 -0.00000 -0.00001 -0.00002 2.06074 R3 2.05587 0.00001 0.00000 0.00002 0.00002 2.05589 R4 2.06507 -0.00000 -0.00000 0.00000 -0.00000 2.06507 R5 2.54385 -0.00001 -0.00000 0.00000 -0.00000 2.54385 R6 2.25519 -0.00000 0.00000 -0.00000 -0.00000 2.25519 R7 2.08850 -0.00000 -0.00000 0.00000 0.00000 2.08850 A1 1.90605 -0.00002 -0.00001 -0.00010 -0.00012 1.90593 A2 1.87349 0.00001 0.00002 0.00010 0.00011 1.87360 A3 1.94178 0.00000 0.00000 0.00001 0.00001 1.94179 A4 1.91653 -0.00000 -0.00000 -0.00001 -0.00001 1.91652 A5 1.91482 0.00000 -0.00000 -0.00001 -0.00001 1.91482 A6 1.91073 -0.00000 0.00000 0.00001 0.00001 1.91074 A7 2.05441 -0.00000 0.00002 -0.00000 0.00001 2.05442 A8 2.14473 -0.00000 -0.00000 -0.00000 -0.00001 2.14472 A9 1.97503 -0.00001 0.00000 -0.00004 -0.00004 1.97499 A10 2.16343 0.00001 0.00000 0.00004 0.00004 2.16347 D1 1.74857 0.00000 0.00037 0.00098 0.00134 1.74992 D2 -2.45773 -0.00000 0.00037 0.00097 0.00133 -2.45639 D3 -0.36763 0.00001 0.00038 0.00105 0.00143 -0.36620 D4 -2.94961 -0.00243 -0.00000 0.00000 0.00000 -2.94961 D5 0.19199 -0.00133 -0.00011 0.00007 -0.00004 0.19195 D6 -3.14159 0.00122 -0.00012 0.00008 -0.00004 3.14155 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001484 0.001800 YES RMS Displacement 0.000631 0.001200 YES Predicted change in Energy=-5.611201D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4334 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0879 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3461 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.2086 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.3428 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2557 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8092 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7113 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4765 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.7088 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8839 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.161 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9551 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 100.1857 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -140.8174 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -21.0636 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -169.0 -DE/DX = -0.0024 ! ! D5 D(1,2,3,8) 11.0002 -DE/DX = -0.0013 ! ! D6 D(2,3,4,8) 180.0002 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410249 RMS(Int)= 0.00216959 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216953 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216953 Iteration 1 RMS(Cart)= 0.00145804 RMS(Int)= 0.00077098 Iteration 2 RMS(Cart)= 0.00051817 RMS(Int)= 0.00085474 Iteration 3 RMS(Cart)= 0.00018415 RMS(Int)= 0.00091900 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094517 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095485 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095833 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095958 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096002 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078397 -0.087699 0.067913 2 8 0 0.876429 0.749185 0.914953 3 6 0 1.347084 0.215791 2.057794 4 8 0 1.838295 0.872153 2.925032 5 1 0 -0.975437 0.145803 0.223121 6 1 0 0.357074 0.131837 -0.960548 7 1 0 0.255931 -1.145779 0.275600 8 1 0 1.223524 -0.881291 2.108635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433425 0.000000 3 C 2.379349 1.346147 0.000000 4 O 3.490228 2.231754 1.193399 0.000000 5 H 1.090495 2.066908 2.960579 3.967996 0.000000 6 H 1.087928 2.041653 3.177665 4.223720 1.782373 7 H 1.092788 2.093962 2.494134 3.687197 1.785275 8 H 2.470961 2.050318 1.105189 2.029536 3.073355 6 7 8 6 H 0.000000 7 H 1.780616 0.000000 8 H 3.346198 2.089547 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.4966856 4.6764358 4.3932403 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5561994985 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003607 -0.001051 -0.002965 Rot= 1.000000 0.000049 0.000971 -0.000205 Ang= 0.11 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136159989 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001510965 -0.000504444 -0.000875662 2 8 -0.001036290 0.000625912 0.000647397 3 6 -0.003019888 0.000248440 0.001386977 4 8 0.002276451 -0.000316586 -0.001052714 5 1 0.000026240 0.000019995 0.000049355 6 1 -0.000028672 -0.000015712 -0.000027975 7 1 -0.000000503 -0.000016177 0.000007861 8 1 0.000271697 -0.000041429 -0.000135240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003019888 RMS 0.000974346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002877075 RMS 0.000752631 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 193 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00130 0.04339 0.09941 0.10555 0.15359 Eigenvalues --- 0.16250 0.17448 0.19466 0.23521 0.27441 Eigenvalues --- 0.33516 0.34761 0.34807 0.35141 0.36045 Eigenvalues --- 0.40399 0.922921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.40279423D-06 EMin= 1.30058444D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00912987 RMS(Int)= 0.00005359 Iteration 2 RMS(Cart)= 0.00006550 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70878 -0.00004 0.00000 0.00006 0.00006 2.70884 R2 2.06074 -0.00001 0.00000 0.00011 0.00011 2.06085 R3 2.05589 0.00002 0.00000 -0.00016 -0.00016 2.05573 R4 2.06507 0.00002 0.00000 0.00007 0.00007 2.06514 R5 2.54385 0.00005 0.00000 0.00018 0.00018 2.54403 R6 2.25520 -0.00000 0.00000 -0.00002 -0.00002 2.25518 R7 2.08850 0.00000 0.00000 0.00003 0.00003 2.08854 A1 1.90593 -0.00010 0.00000 0.00083 0.00083 1.90676 A2 1.87360 0.00009 0.00000 -0.00091 -0.00091 1.87269 A3 1.94179 -0.00000 0.00000 -0.00005 -0.00005 1.94174 A4 1.91653 0.00001 0.00000 0.00003 0.00003 1.91655 A5 1.91482 0.00001 0.00000 0.00014 0.00014 1.91496 A6 1.91074 -0.00000 0.00000 -0.00006 -0.00006 1.91068 A7 2.05442 -0.00005 0.00000 -0.00104 -0.00104 2.05338 A8 2.14471 0.00006 0.00000 0.00020 0.00019 2.14490 A9 1.97501 -0.00004 0.00000 -0.00005 -0.00006 1.97495 A10 2.16343 -0.00001 0.00000 -0.00009 -0.00010 2.16333 D1 1.74992 -0.00004 0.00000 -0.02267 -0.02267 1.72725 D2 -2.45639 -0.00003 0.00000 -0.02270 -0.02270 -2.47909 D3 -0.36620 0.00002 0.00000 -0.02337 -0.02337 -0.38957 D4 -2.93215 -0.00288 0.00000 0.00000 0.00000 -2.93215 D5 0.20157 -0.00132 0.00000 0.00734 0.00734 0.20891 D6 3.13287 0.00172 0.00000 0.00813 0.00813 3.14100 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.019141 0.001800 NO RMS Displacement 0.009132 0.001200 NO Predicted change in Energy=-2.699565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080460 -0.088283 0.066948 2 8 0 0.884743 0.746556 0.910134 3 6 0 1.343849 0.216364 2.059257 4 8 0 1.839197 0.873257 2.923724 5 1 0 -0.972607 0.142155 0.232046 6 1 0 0.350041 0.136577 -0.962699 7 1 0 0.262219 -1.146916 0.268262 8 1 0 1.213395 -0.879709 2.114827 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433454 0.000000 3 C 2.378710 1.346242 0.000000 4 O 3.489827 2.231945 1.193391 0.000000 5 H 1.090554 2.067572 2.951301 3.960541 0.000000 6 H 1.087845 2.040952 3.182175 4.226650 1.782370 7 H 1.092826 2.093986 2.497223 3.690453 1.785444 8 H 2.470568 2.050374 1.105207 2.029491 3.060665 6 7 8 6 H 0.000000 7 H 1.780542 0.000000 8 H 3.354009 2.094263 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.4598997 4.6773950 4.3940061 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5569186832 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.005309 -0.001235 -0.003497 Rot= 0.999997 0.001464 0.000867 0.001959 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136162649 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001432338 -0.000553493 -0.000817009 2 8 -0.001183121 0.000674854 0.000792488 3 6 -0.002227925 0.000146391 0.000966550 4 8 0.001974897 -0.000277747 -0.000923323 5 1 0.000007591 0.000008582 0.000001522 6 1 -0.000003528 -0.000001410 -0.000009433 7 1 -0.000002191 0.000003150 -0.000001182 8 1 0.000001938 -0.000000327 -0.000009612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227925 RMS 0.000823059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002678776 RMS 0.000695719 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 193 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.70D-06 R= 9.85D-01 TightC=F SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.4853D-01 1.2361D-01 Trust test= 9.85D-01 RLast= 4.12D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.04268 0.09934 0.10538 0.15360 Eigenvalues --- 0.16240 0.17348 0.19432 0.23509 0.27446 Eigenvalues --- 0.33514 0.34758 0.34807 0.35131 0.36051 Eigenvalues --- 0.40399 0.922931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08303560D-08 EMin= 1.35836201D-03 Quartic linear search produced a step of -0.01421. Iteration 1 RMS(Cart)= 0.00061062 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70884 -0.00000 -0.00000 -0.00000 -0.00000 2.70883 R2 2.06085 -0.00001 -0.00000 -0.00001 -0.00002 2.06083 R3 2.05573 0.00001 0.00000 0.00002 0.00002 2.05575 R4 2.06514 -0.00000 -0.00000 0.00000 0.00000 2.06514 R5 2.54403 -0.00001 -0.00000 0.00000 -0.00000 2.54403 R6 2.25518 -0.00000 0.00000 -0.00000 -0.00000 2.25518 R7 2.08854 -0.00000 -0.00000 0.00000 0.00000 2.08854 A1 1.90676 -0.00002 -0.00001 -0.00010 -0.00011 1.90665 A2 1.87269 0.00001 0.00001 0.00009 0.00011 1.87279 A3 1.94174 0.00000 0.00000 0.00001 0.00001 1.94175 A4 1.91655 -0.00000 -0.00000 -0.00001 -0.00001 1.91655 A5 1.91496 0.00000 -0.00000 -0.00001 -0.00001 1.91495 A6 1.91068 -0.00000 0.00000 0.00001 0.00001 1.91069 A7 2.05338 0.00000 0.00001 0.00001 0.00002 2.05340 A8 2.14490 -0.00000 -0.00000 -0.00000 -0.00001 2.14490 A9 1.97495 -0.00001 0.00000 -0.00004 -0.00004 1.97491 A10 2.16333 0.00001 0.00000 0.00005 0.00005 2.16338 D1 1.72725 0.00000 0.00032 0.00098 0.00130 1.72855 D2 -2.47909 -0.00000 0.00032 0.00097 0.00129 -2.47780 D3 -0.38957 0.00001 0.00033 0.00105 0.00138 -0.38819 D4 -2.93215 -0.00268 -0.00000 0.00000 0.00000 -2.93215 D5 0.20891 -0.00147 -0.00010 0.00007 -0.00004 0.20887 D6 3.14100 0.00134 -0.00012 0.00008 -0.00004 3.14097 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000611 0.001200 YES Predicted change in Energy=-5.295841D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3462 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.2494 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.2971 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2536 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8103 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.719 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4738 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.6501 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.8939 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1563 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9498 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 98.9641 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -142.0414 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -22.3207 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -168.0 -DE/DX = -0.0027 ! ! D5 D(1,2,3,8) 11.9696 -DE/DX = -0.0015 ! ! D6 D(2,3,4,8) 179.9663 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410301 RMS(Int)= 0.00216957 Iteration 2 RMS(Cart)= 0.00001555 RMS(Int)= 0.00216952 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216952 Iteration 1 RMS(Cart)= 0.00145822 RMS(Int)= 0.00077097 Iteration 2 RMS(Cart)= 0.00051823 RMS(Int)= 0.00085472 Iteration 3 RMS(Cart)= 0.00018417 RMS(Int)= 0.00091898 Iteration 4 RMS(Cart)= 0.00006545 RMS(Int)= 0.00094515 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095483 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095831 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095955 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096000 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079872 -0.088000 0.067402 2 8 0 0.887908 0.745548 0.908272 3 6 0 1.346906 0.215635 2.057567 4 8 0 1.829724 0.874434 2.927659 5 1 0 -0.972149 0.146995 0.232687 6 1 0 0.349640 0.133461 -0.962942 7 1 0 0.257551 -1.146891 0.270996 8 1 0 1.221845 -0.881181 2.110858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433453 0.000000 3 C 2.378723 1.346241 0.000000 4 O 3.488457 2.231939 1.193394 0.000000 5 H 1.090546 2.067485 2.951764 3.955065 0.000000 6 H 1.087855 2.041036 3.181944 4.228057 1.782369 7 H 1.092827 2.093990 2.496999 3.689897 1.785433 8 H 2.471629 2.050359 1.105209 2.029499 3.065662 6 7 8 6 H 0.000000 7 H 1.780558 0.000000 8 H 3.352385 2.094172 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.3213476 4.6787891 4.3969237 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5603266240 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003584 -0.001109 -0.003001 Rot= 1.000000 0.000055 0.000971 -0.000204 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136084082 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001634646 -0.000583185 -0.000939292 2 8 -0.001128785 0.000732617 0.000710159 3 6 -0.003245609 0.000252155 0.001441649 4 8 0.002469207 -0.000345785 -0.001110320 5 1 0.000026069 0.000019494 0.000049020 6 1 -0.000027637 -0.000015403 -0.000027030 7 1 -0.000000523 -0.000017436 0.000008033 8 1 0.000272632 -0.000042457 -0.000132219 ------------------------------------------------------------------- Cartesian Forces: Max 0.003245609 RMS 0.001049486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003122788 RMS 0.000816034 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 194 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00136 0.04269 0.09934 0.10538 0.15359 Eigenvalues --- 0.16239 0.17346 0.19432 0.23511 0.27446 Eigenvalues --- 0.33514 0.34758 0.34807 0.35131 0.36051 Eigenvalues --- 0.40399 0.922931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26549100D-06 EMin= 1.35842738D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00831286 RMS(Int)= 0.00004525 Iteration 2 RMS(Cart)= 0.00005521 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70883 -0.00004 0.00000 0.00005 0.00005 2.70888 R2 2.06083 -0.00001 0.00000 0.00010 0.00010 2.06093 R3 2.05575 0.00002 0.00000 -0.00014 -0.00014 2.05561 R4 2.06514 0.00002 0.00000 0.00008 0.00008 2.06522 R5 2.54403 0.00005 0.00000 0.00019 0.00019 2.54422 R6 2.25519 -0.00000 0.00000 -0.00002 -0.00002 2.25517 R7 2.08854 0.00000 0.00000 0.00004 0.00004 2.08858 A1 1.90665 -0.00010 0.00000 0.00072 0.00072 1.90737 A2 1.87279 0.00008 0.00000 -0.00080 -0.00080 1.87199 A3 1.94175 0.00000 0.00000 -0.00004 -0.00004 1.94171 A4 1.91655 0.00001 0.00000 0.00003 0.00003 1.91658 A5 1.91495 0.00001 0.00000 0.00012 0.00012 1.91507 A6 1.91069 -0.00000 0.00000 -0.00005 -0.00005 1.91064 A7 2.05340 -0.00005 0.00000 -0.00103 -0.00103 2.05237 A8 2.14489 0.00006 0.00000 0.00021 0.00020 2.14509 A9 1.97493 -0.00004 0.00000 -0.00006 -0.00007 1.97485 A10 2.16334 -0.00001 0.00000 -0.00009 -0.00010 2.16324 D1 1.72855 -0.00004 0.00000 -0.02088 -0.02088 1.70767 D2 -2.47780 -0.00003 0.00000 -0.02090 -0.02090 -2.49870 D3 -0.38819 0.00002 0.00000 -0.02149 -0.02149 -0.40968 D4 -2.91470 -0.00312 0.00000 0.00000 0.00000 -2.91470 D5 0.21849 -0.00146 0.00000 0.00727 0.00727 0.22577 D6 3.13228 0.00185 0.00000 0.00806 0.00806 3.14035 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.017080 0.001800 NO RMS Displacement 0.008315 0.001200 NO Predicted change in Energy=-2.630779D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081765 -0.088551 0.066529 2 8 0 0.895557 0.742995 0.903866 3 6 0 1.343815 0.216187 2.058933 4 8 0 1.830451 0.875546 2.926457 5 1 0 -0.969444 0.143746 0.240884 6 1 0 0.343223 0.137797 -0.964816 7 1 0 0.263122 -1.147978 0.264228 8 1 0 1.212806 -0.879741 2.116419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433477 0.000000 3 C 2.378089 1.346344 0.000000 4 O 3.488061 2.232145 1.193384 0.000000 5 H 1.090597 2.068060 2.943080 3.948069 0.000000 6 H 1.087781 2.040419 3.185967 4.230617 1.782370 7 H 1.092868 2.094012 2.499962 3.693052 1.785585 8 H 2.471292 2.050416 1.105227 2.029453 3.054075 6 7 8 6 H 0.000000 7 H 1.780501 0.000000 8 H 3.359400 2.098682 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.2847321 4.6797200 4.3976781 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5609161824 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004885 -0.001190 -0.003242 Rot= 0.999997 0.001360 0.000814 0.001807 Ang= 0.28 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136086677 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001558291 -0.000632852 -0.000884016 2 8 -0.001276693 0.000780417 0.000859763 3 6 -0.002453468 0.000148274 0.001029953 4 8 0.002169201 -0.000305235 -0.000987384 5 1 0.000006878 0.000007935 0.000001240 6 1 -0.000003207 -0.000001268 -0.000008745 7 1 -0.000002149 0.000002955 -0.000001198 8 1 0.000001146 -0.000000227 -0.000009612 ------------------------------------------------------------------- Cartesian Forces: Max 0.002453468 RMS 0.000900569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002929349 RMS 0.000760786 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 194 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.59D-06 DEPred=-2.63D-06 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 8.4853D-01 1.1443D-01 Trust test= 9.86D-01 RLast= 3.81D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00141 0.04202 0.09927 0.10522 0.15361 Eigenvalues --- 0.16227 0.17255 0.19405 0.23500 0.27453 Eigenvalues --- 0.33513 0.34755 0.34807 0.35123 0.36057 Eigenvalues --- 0.40399 0.922941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.41431765D-03 Quartic linear search produced a step of -0.01334. Iteration 1 RMS(Cart)= 0.00057319 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70888 -0.00000 -0.00000 -0.00000 -0.00001 2.70887 R2 2.06093 -0.00000 -0.00000 -0.00001 -0.00001 2.06092 R3 2.05561 0.00001 0.00000 0.00001 0.00002 2.05562 R4 2.06522 -0.00000 -0.00000 0.00000 0.00000 2.06522 R5 2.54422 -0.00001 -0.00000 0.00000 -0.00000 2.54422 R6 2.25517 -0.00000 0.00000 -0.00000 -0.00000 2.25517 R7 2.08858 -0.00000 -0.00000 0.00000 0.00000 2.08858 A1 1.90737 -0.00002 -0.00001 -0.00009 -0.00010 1.90727 A2 1.87199 0.00001 0.00001 0.00009 0.00010 1.87209 A3 1.94171 0.00000 0.00000 0.00001 0.00001 1.94171 A4 1.91658 -0.00000 -0.00000 -0.00000 -0.00000 1.91657 A5 1.91507 0.00000 -0.00000 -0.00001 -0.00001 1.91506 A6 1.91064 -0.00000 0.00000 0.00001 0.00001 1.91065 A7 2.05237 0.00000 0.00001 0.00001 0.00003 2.05240 A8 2.14509 -0.00000 -0.00000 -0.00000 -0.00001 2.14508 A9 1.97485 -0.00001 0.00000 -0.00005 -0.00005 1.97481 A10 2.16324 0.00001 0.00000 0.00005 0.00005 2.16329 D1 1.70767 0.00000 0.00028 0.00094 0.00122 1.70888 D2 -2.49870 -0.00000 0.00028 0.00093 0.00121 -2.49749 D3 -0.40968 0.00001 0.00029 0.00100 0.00129 -0.40839 D4 -2.91470 -0.00293 -0.00000 0.00000 0.00000 -2.91470 D5 0.22577 -0.00161 -0.00010 0.00006 -0.00003 0.22574 D6 3.14035 0.00146 -0.00011 0.00007 -0.00004 3.14031 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000573 0.001200 YES Predicted change in Energy=-4.680377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0878 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3463 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.2844 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.2574 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2515 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8119 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7255 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.5921 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9047 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1509 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9444 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 97.8421 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -143.165 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -23.4729 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -167.0 -DE/DX = -0.0029 ! ! D5 D(1,2,3,8) 12.9356 -DE/DX = -0.0016 ! ! D6 D(2,3,4,8) 179.9287 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410355 RMS(Int)= 0.00216956 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216950 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216950 Iteration 1 RMS(Cart)= 0.00145840 RMS(Int)= 0.00077095 Iteration 2 RMS(Cart)= 0.00051829 RMS(Int)= 0.00085471 Iteration 3 RMS(Cart)= 0.00018419 RMS(Int)= 0.00091896 Iteration 4 RMS(Cart)= 0.00006545 RMS(Int)= 0.00094513 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095480 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095829 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095953 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095997 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081189 -0.088256 0.066983 2 8 0 0.898741 0.741926 0.902004 3 6 0 1.346866 0.215434 2.057265 4 8 0 1.820933 0.876731 2.930261 5 1 0 -0.968960 0.148596 0.241552 6 1 0 0.342811 0.134760 -0.965056 7 1 0 0.258475 -1.147952 0.266922 8 1 0 1.221242 -0.881239 2.112569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433475 0.000000 3 C 2.378106 1.346343 0.000000 4 O 3.486584 2.232138 1.193388 0.000000 5 H 1.090591 2.067981 2.943524 3.942441 0.000000 6 H 1.087790 2.040495 3.185759 4.231886 1.782369 7 H 1.092869 2.094016 2.499749 3.692423 1.785574 8 H 2.472441 2.050399 1.105229 2.029460 3.059125 6 7 8 6 H 0.000000 7 H 1.780514 0.000000 8 H 3.357926 2.098682 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.1365427 4.6812206 4.4008277 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5645828366 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003571 -0.001163 -0.003044 Rot= 1.000000 0.000063 0.000972 -0.000201 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136001370 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001757579 -0.000665666 -0.001002283 2 8 -0.001218528 0.000845962 0.000772660 3 6 -0.003475607 0.000250590 0.001493456 4 8 0.002664529 -0.000372885 -0.001165607 5 1 0.000025721 0.000018833 0.000048638 6 1 -0.000026542 -0.000015041 -0.000025919 7 1 -0.000000506 -0.000018636 0.000008189 8 1 0.000273355 -0.000043157 -0.000129135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475607 RMS 0.001125525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003370259 RMS 0.000879946 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 195 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00141 0.04203 0.09927 0.10523 0.15360 Eigenvalues --- 0.16227 0.17253 0.19405 0.23502 0.27453 Eigenvalues --- 0.33513 0.34755 0.34807 0.35123 0.36057 Eigenvalues --- 0.40399 0.922941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.14887606D-06 EMin= 1.41438532D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00757797 RMS(Int)= 0.00003839 Iteration 2 RMS(Cart)= 0.00004676 RMS(Int)= 0.00000292 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000292 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70888 -0.00004 0.00000 0.00004 0.00004 2.70891 R2 2.06092 -0.00001 0.00000 0.00008 0.00008 2.06100 R3 2.05562 0.00001 0.00000 -0.00013 -0.00013 2.05550 R4 2.06522 0.00002 0.00000 0.00008 0.00008 2.06530 R5 2.54422 0.00006 0.00000 0.00021 0.00021 2.54443 R6 2.25518 -0.00000 0.00000 -0.00002 -0.00002 2.25515 R7 2.08858 0.00000 0.00000 0.00004 0.00004 2.08862 A1 1.90727 -0.00010 0.00000 0.00062 0.00062 1.90790 A2 1.87209 0.00008 0.00000 -0.00070 -0.00070 1.87139 A3 1.94171 0.00000 0.00000 -0.00004 -0.00004 1.94167 A4 1.91658 0.00001 0.00000 0.00004 0.00004 1.91661 A5 1.91506 0.00001 0.00000 0.00010 0.00010 1.91517 A6 1.91065 -0.00000 0.00000 -0.00004 -0.00004 1.91061 A7 2.05240 -0.00006 0.00000 -0.00103 -0.00103 2.05137 A8 2.14508 0.00006 0.00000 0.00023 0.00022 2.14529 A9 1.97483 -0.00004 0.00000 -0.00007 -0.00008 1.97475 A10 2.16324 -0.00001 0.00000 -0.00009 -0.00010 2.16314 D1 1.70888 -0.00004 0.00000 -0.01927 -0.01927 1.68961 D2 -2.49749 -0.00003 0.00000 -0.01928 -0.01928 -2.51677 D3 -0.40839 0.00002 0.00000 -0.01979 -0.01979 -0.42818 D4 -2.89725 -0.00337 0.00000 0.00000 0.00000 -2.89725 D5 0.23536 -0.00159 0.00000 0.00722 0.00722 0.24258 D6 3.13163 0.00197 0.00000 0.00800 0.00800 3.13963 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.015215 0.001800 NO RMS Displacement 0.007580 0.001200 NO Predicted change in Energy=-2.572339D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082927 -0.088773 0.066191 2 8 0 0.905789 0.739454 0.897964 3 6 0 1.343907 0.215964 2.058545 4 8 0 1.821503 0.877845 2.929155 5 1 0 -0.966382 0.145707 0.249090 6 1 0 0.336950 0.138729 -0.966697 7 1 0 0.263412 -1.148988 0.260681 8 1 0 1.213191 -0.879938 2.117571 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433495 0.000000 3 C 2.377480 1.346454 0.000000 4 O 3.486195 2.232357 1.193376 0.000000 5 H 1.090635 2.068477 2.935387 3.935870 0.000000 6 H 1.087723 2.039953 3.189359 4.234129 1.782376 7 H 1.092912 2.094038 2.502574 3.695463 1.785711 8 H 2.472165 2.050456 1.105248 2.029412 3.048558 6 7 8 6 H 0.000000 7 H 1.780472 0.000000 8 H 3.364252 2.102976 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 47.1002087 4.6821186 4.4015674 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5650248227 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004501 -0.001142 -0.003012 Rot= 0.999998 0.001265 0.000765 0.001671 Ang= 0.26 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136003910 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001683189 -0.000715752 -0.000950138 2 8 -0.001367389 0.000892301 0.000926710 3 6 -0.002682968 0.000145567 0.001089863 4 8 0.002365676 -0.000330796 -0.001048754 5 1 0.000006128 0.000007208 0.000000954 6 1 -0.000002834 -0.000001099 -0.000007916 7 1 -0.000002055 0.000002723 -0.000001175 8 1 0.000000253 -0.000000152 -0.000009544 ------------------------------------------------------------------- Cartesian Forces: Max 0.002682968 RMS 0.000978652 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003180932 RMS 0.000826116 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 195 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.54D-06 DEPred=-2.57D-06 R= 9.87D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 8.4853D-01 1.0620D-01 Trust test= 9.87D-01 RLast= 3.54D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.04142 0.09921 0.10509 0.15362 Eigenvalues --- 0.16214 0.17173 0.19384 0.23493 0.27462 Eigenvalues --- 0.33513 0.34752 0.34807 0.35116 0.36063 Eigenvalues --- 0.40399 0.922961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.46676361D-03 Quartic linear search produced a step of -0.01244. Iteration 1 RMS(Cart)= 0.00052613 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70891 -0.00000 -0.00000 -0.00001 -0.00001 2.70891 R2 2.06100 -0.00000 -0.00000 -0.00001 -0.00001 2.06099 R3 2.05550 0.00001 0.00000 0.00001 0.00001 2.05551 R4 2.06530 -0.00000 -0.00000 0.00000 0.00000 2.06531 R5 2.54443 -0.00000 -0.00000 0.00000 -0.00000 2.54443 R6 2.25515 -0.00000 0.00000 -0.00000 -0.00000 2.25515 R7 2.08862 -0.00000 -0.00000 0.00000 0.00000 2.08862 A1 1.90790 -0.00001 -0.00001 -0.00008 -0.00009 1.90781 A2 1.87139 0.00001 0.00001 0.00008 0.00009 1.87148 A3 1.94167 0.00000 0.00000 0.00001 0.00001 1.94168 A4 1.91661 -0.00000 -0.00000 -0.00000 -0.00000 1.91661 A5 1.91517 0.00000 -0.00000 -0.00001 -0.00001 1.91516 A6 1.91061 -0.00000 0.00000 0.00001 0.00001 1.91062 A7 2.05137 0.00000 0.00001 0.00002 0.00003 2.05140 A8 2.14529 -0.00000 -0.00000 -0.00001 -0.00001 2.14528 A9 1.97475 -0.00001 0.00000 -0.00005 -0.00005 1.97470 A10 2.16314 0.00001 0.00000 0.00005 0.00006 2.16320 D1 1.68961 0.00000 0.00024 0.00087 0.00111 1.69073 D2 -2.51677 -0.00000 0.00024 0.00087 0.00111 -2.51566 D3 -0.42818 0.00000 0.00025 0.00094 0.00118 -0.42700 D4 -2.89725 -0.00318 -0.00000 0.00000 0.00000 -2.89725 D5 0.24258 -0.00175 -0.00009 0.00006 -0.00003 0.24255 D6 3.13963 0.00159 -0.00010 0.00007 -0.00003 3.13960 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000526 0.001200 YES Predicted change in Energy=-3.933180D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3465 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.3144 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.223 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2495 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8139 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7309 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4701 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.535 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9162 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1447 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.939 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 96.8076 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -144.2004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -24.5329 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -166.0 -DE/DX = -0.0032 ! ! D5 D(1,2,3,8) 13.8987 -DE/DX = -0.0017 ! ! D6 D(2,3,4,8) 179.8877 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410410 RMS(Int)= 0.00216954 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216949 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216949 Iteration 1 RMS(Cart)= 0.00145859 RMS(Int)= 0.00077094 Iteration 2 RMS(Cart)= 0.00051836 RMS(Int)= 0.00085469 Iteration 3 RMS(Cart)= 0.00018421 RMS(Int)= 0.00091894 Iteration 4 RMS(Cart)= 0.00006546 RMS(Int)= 0.00094511 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095479 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095827 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095951 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095995 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082365 -0.088466 0.066643 2 8 0 0.908998 0.738326 0.896096 3 6 0 1.346950 0.215190 2.056900 4 8 0 1.811941 0.879030 2.932829 5 1 0 -0.965869 0.150558 0.249795 6 1 0 0.336519 0.135772 -0.966934 7 1 0 0.258795 -1.148960 0.263329 8 1 0 1.221597 -0.881450 2.113842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433493 0.000000 3 C 2.377499 1.346453 0.000000 4 O 3.484610 2.232349 1.193379 0.000000 5 H 1.090629 2.068406 2.935802 3.930086 0.000000 6 H 1.087731 2.040021 3.189176 4.235263 1.782375 7 H 1.092913 2.094041 2.502375 3.694758 1.785702 8 H 2.473398 2.050439 1.105250 2.029418 3.053641 6 7 8 6 H 0.000000 7 H 1.780484 0.000000 8 H 3.362929 2.103081 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.9425556 4.6837294 4.4049517 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5689578120 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003562 -0.001214 -0.003089 Rot= 1.000000 0.000071 0.000973 -0.000195 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135911838 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001879375 -0.000751496 -0.001064388 2 8 -0.001305154 0.000965372 0.000834742 3 6 -0.003709450 0.000243540 0.001542247 4 8 0.002861853 -0.000397521 -0.001218367 5 1 0.000025261 0.000018086 0.000048237 6 1 -0.000025422 -0.000014648 -0.000024731 7 1 -0.000000460 -0.000019762 0.000008326 8 1 0.000273998 -0.000043570 -0.000126066 ------------------------------------------------------------------- Cartesian Forces: Max 0.003709450 RMS 0.001202263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003618635 RMS 0.000944140 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 196 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00147 0.04143 0.09921 0.10509 0.15360 Eigenvalues --- 0.16214 0.17171 0.19384 0.23494 0.27462 Eigenvalues --- 0.33513 0.34752 0.34807 0.35116 0.36063 Eigenvalues --- 0.40399 0.922961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.05101017D-06 EMin= 1.46683281D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00692628 RMS(Int)= 0.00003282 Iteration 2 RMS(Cart)= 0.00003989 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70891 -0.00004 0.00000 0.00003 0.00003 2.70894 R2 2.06099 -0.00001 0.00000 0.00007 0.00007 2.06106 R3 2.05551 0.00001 0.00000 -0.00011 -0.00011 2.05540 R4 2.06531 0.00002 0.00000 0.00009 0.00009 2.06539 R5 2.54443 0.00006 0.00000 0.00022 0.00022 2.54465 R6 2.25516 -0.00000 0.00000 -0.00003 -0.00003 2.25513 R7 2.08862 0.00001 0.00000 0.00004 0.00004 2.08866 A1 1.90781 -0.00010 0.00000 0.00054 0.00054 1.90835 A2 1.87148 0.00008 0.00000 -0.00061 -0.00061 1.87087 A3 1.94168 0.00000 0.00000 -0.00004 -0.00004 1.94164 A4 1.91661 0.00001 0.00000 0.00005 0.00005 1.91666 A5 1.91516 0.00001 0.00000 0.00009 0.00009 1.91524 A6 1.91062 -0.00000 0.00000 -0.00003 -0.00003 1.91059 A7 2.05140 -0.00007 0.00000 -0.00102 -0.00102 2.05039 A8 2.14528 0.00007 0.00000 0.00024 0.00023 2.14551 A9 1.97472 -0.00004 0.00000 -0.00008 -0.00009 1.97463 A10 2.16315 -0.00001 0.00000 -0.00009 -0.00010 2.16305 D1 1.69073 -0.00004 0.00000 -0.01784 -0.01784 1.67288 D2 -2.51566 -0.00003 0.00000 -0.01784 -0.01784 -2.53350 D3 -0.42700 0.00002 0.00000 -0.01828 -0.01828 -0.44528 D4 -2.87979 -0.00362 0.00000 0.00000 0.00000 -2.87979 D5 0.25217 -0.00173 0.00000 0.00717 0.00717 0.25934 D6 3.13092 0.00209 0.00000 0.00795 0.00795 3.13887 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.013551 0.001800 NO RMS Displacement 0.006928 0.001200 NO Predicted change in Energy=-2.523276D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083964 -0.088951 0.065921 2 8 0 0.915512 0.735938 0.892379 3 6 0 1.344106 0.215698 2.058103 4 8 0 1.812372 0.880142 2.931809 5 1 0 -0.963414 0.147990 0.256744 6 1 0 0.331153 0.139414 -0.968379 7 1 0 0.263178 -1.149948 0.257566 8 1 0 1.214427 -0.880283 2.118356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433509 0.000000 3 C 2.376880 1.346572 0.000000 4 O 3.484229 2.232582 1.193365 0.000000 5 H 1.090668 2.068835 2.928162 3.923902 0.000000 6 H 1.087671 2.039543 3.192411 4.237234 1.782387 7 H 1.092959 2.094061 2.505061 3.697680 1.785826 8 H 2.473185 2.050497 1.105269 2.029369 3.044000 6 7 8 6 H 0.000000 7 H 1.780454 0.000000 8 H 3.368662 2.107163 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.9065276 4.6845927 4.4056753 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5692397704 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.004159 -0.001095 -0.002810 Rot= 0.999998 0.001180 0.000723 0.001549 Ang= 0.24 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135914332 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001806706 -0.000801837 -0.001015150 2 8 -0.001454914 0.001009942 0.000993198 3 6 -0.002915990 0.000138037 0.001146200 4 8 0.002563795 -0.000354074 -0.001107270 5 1 0.000005410 0.000006484 0.000000692 6 1 -0.000002455 -0.000000929 -0.000007060 7 1 -0.000001933 0.000002482 -0.000001124 8 1 -0.000000619 -0.000000105 -0.000009486 ------------------------------------------------------------------- Cartesian Forces: Max 0.002915990 RMS 0.001057146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003432752 RMS 0.000891508 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 196 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.49D-06 DEPred=-2.52D-06 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.30D-02 DXNew= 8.4853D-01 9.8926D-02 Trust test= 9.88D-01 RLast= 3.30D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00151 0.04091 0.09915 0.10498 0.15362 Eigenvalues --- 0.16200 0.17102 0.19368 0.23488 0.27472 Eigenvalues --- 0.33512 0.34748 0.34807 0.35110 0.36070 Eigenvalues --- 0.40399 0.922971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.51478043D-03 Quartic linear search produced a step of -0.01153. Iteration 1 RMS(Cart)= 0.00047593 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70894 -0.00000 -0.00000 -0.00001 -0.00001 2.70893 R2 2.06106 -0.00000 -0.00000 -0.00001 -0.00001 2.06105 R3 2.05540 0.00001 0.00000 0.00001 0.00001 2.05541 R4 2.06539 -0.00000 -0.00000 0.00000 0.00000 2.06539 R5 2.54465 -0.00000 -0.00000 0.00000 -0.00000 2.54465 R6 2.25513 -0.00000 0.00000 -0.00000 -0.00000 2.25513 R7 2.08866 -0.00000 -0.00000 0.00000 0.00000 2.08866 A1 1.90835 -0.00001 -0.00001 -0.00007 -0.00008 1.90827 A2 1.87087 0.00001 0.00001 0.00007 0.00008 1.87095 A3 1.94164 0.00000 0.00000 0.00001 0.00001 1.94164 A4 1.91666 -0.00000 -0.00000 -0.00000 -0.00000 1.91665 A5 1.91524 0.00000 -0.00000 -0.00001 -0.00001 1.91524 A6 1.91059 -0.00000 0.00000 0.00001 0.00001 1.91060 A7 2.05039 0.00000 0.00001 0.00002 0.00003 2.05042 A8 2.14551 -0.00000 -0.00000 -0.00001 -0.00001 2.14550 A9 1.97463 -0.00001 0.00000 -0.00005 -0.00005 1.97458 A10 2.16305 0.00001 0.00000 0.00006 0.00006 2.16311 D1 1.67288 0.00000 0.00021 0.00080 0.00101 1.67389 D2 -2.53350 -0.00000 0.00021 0.00080 0.00101 -2.53249 D3 -0.44528 0.00000 0.00021 0.00086 0.00107 -0.44422 D4 -2.87979 -0.00343 -0.00000 0.00000 0.00000 -2.87979 D5 0.25934 -0.00189 -0.00008 0.00005 -0.00003 0.25931 D6 3.13887 0.00171 -0.00009 0.00006 -0.00003 3.13883 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001108 0.001800 YES RMS Displacement 0.000476 0.001200 YES Predicted change in Energy=-3.189894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0877 -DE/DX = 0.0 ! ! R4 R(1,7) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3466 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.3402 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.1929 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2475 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8163 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7354 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4688 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4784 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9285 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1379 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9334 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 95.8492 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -145.1589 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -25.5129 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -165.0 -DE/DX = -0.0034 ! ! D5 D(1,2,3,8) 14.8591 -DE/DX = -0.0019 ! ! D6 D(2,3,4,8) 179.8439 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410466 RMS(Int)= 0.00216954 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216948 Iteration 1 RMS(Cart)= 0.00145879 RMS(Int)= 0.00077093 Iteration 2 RMS(Cart)= 0.00051842 RMS(Int)= 0.00085468 Iteration 3 RMS(Cart)= 0.00018423 RMS(Int)= 0.00091893 Iteration 4 RMS(Cart)= 0.00006547 RMS(Int)= 0.00094510 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095477 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095825 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095950 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095994 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083416 -0.088634 0.066372 2 8 0 0.918748 0.734753 0.890505 3 6 0 1.347140 0.214906 2.056479 4 8 0 1.802769 0.881320 2.935355 5 1 0 -0.962869 0.152838 0.257487 6 1 0 0.330699 0.136534 -0.968613 7 1 0 0.258593 -1.149916 0.260167 8 1 0 1.222799 -0.881801 2.114748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433506 0.000000 3 C 2.376901 1.346571 0.000000 4 O 3.482534 2.232574 1.193368 0.000000 5 H 1.090663 2.068772 2.928543 3.917961 0.000000 6 H 1.087678 2.039604 3.192252 4.238237 1.782387 7 H 1.092960 2.094064 2.504877 3.696894 1.785817 8 H 2.474500 2.050479 1.105271 2.029373 3.049105 6 7 8 6 H 0.000000 7 H 1.780464 0.000000 8 H 3.367486 2.107379 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.7396302 4.6863161 4.4092961 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5734458773 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003556 -0.001262 -0.003136 Rot= 1.000000 0.000079 0.000975 -0.000189 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135815488 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001999699 -0.000840325 -0.001125388 2 8 -0.001388378 0.001090319 0.000896279 3 6 -0.003946630 0.000230863 0.001587856 4 8 0.003060629 -0.000419399 -0.001268419 5 1 0.000024739 0.000017316 0.000047840 6 1 -0.000024309 -0.000014242 -0.000023541 7 1 -0.000000402 -0.000020801 0.000008434 8 1 0.000274653 -0.000043732 -0.000123061 ------------------------------------------------------------------- Cartesian Forces: Max 0.003946630 RMS 0.001279508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003867142 RMS 0.001008412 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 197 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00151 0.04092 0.09915 0.10498 0.15361 Eigenvalues --- 0.16200 0.17101 0.19368 0.23489 0.27472 Eigenvalues --- 0.33512 0.34748 0.34807 0.35110 0.36070 Eigenvalues --- 0.40399 0.922971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.96970309D-06 EMin= 1.51485036D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00635314 RMS(Int)= 0.00002831 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70893 -0.00004 0.00000 0.00002 0.00002 2.70896 R2 2.06105 -0.00001 0.00000 0.00006 0.00006 2.06112 R3 2.05541 0.00001 0.00000 -0.00010 -0.00010 2.05531 R4 2.06539 0.00002 0.00000 0.00009 0.00009 2.06549 R5 2.54465 0.00006 0.00000 0.00024 0.00024 2.54489 R6 2.25514 0.00000 0.00000 -0.00003 -0.00003 2.25511 R7 2.08866 0.00001 0.00000 0.00004 0.00004 2.08870 A1 1.90827 -0.00009 0.00000 0.00047 0.00047 1.90874 A2 1.87095 0.00008 0.00000 -0.00054 -0.00054 1.87041 A3 1.94164 0.00000 0.00000 -0.00004 -0.00004 1.94160 A4 1.91665 0.00001 0.00000 0.00005 0.00005 1.91671 A5 1.91524 0.00001 0.00000 0.00007 0.00007 1.91531 A6 1.91060 -0.00000 0.00000 -0.00002 -0.00002 1.91057 A7 2.05042 -0.00007 0.00000 -0.00101 -0.00101 2.04941 A8 2.14549 0.00007 0.00000 0.00025 0.00024 2.14573 A9 1.97460 -0.00005 0.00000 -0.00009 -0.00010 1.97450 A10 2.16305 -0.00001 0.00000 -0.00009 -0.00010 2.16295 D1 1.67389 -0.00004 0.00000 -0.01658 -0.01658 1.65731 D2 -2.53249 -0.00003 0.00000 -0.01657 -0.01657 -2.54906 D3 -0.44422 0.00002 0.00000 -0.01695 -0.01695 -0.46117 D4 -2.86234 -0.00387 0.00000 0.00000 0.00000 -2.86234 D5 0.26893 -0.00187 0.00000 0.00713 0.00713 0.27606 D6 3.13015 0.00221 0.00000 0.00790 0.00790 3.13806 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.012147 0.001800 NO RMS Displacement 0.006355 0.001200 NO Predicted change in Energy=-2.482492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084890 -0.089087 0.065711 2 8 0 0.924791 0.732444 0.887070 3 6 0 1.344399 0.215390 2.057616 4 8 0 1.803078 0.882425 2.934410 5 1 0 -0.960531 0.150554 0.263915 6 1 0 0.325768 0.139888 -0.969893 7 1 0 0.262493 -1.150858 0.254833 8 1 0 1.216408 -0.880756 2.118837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433519 0.000000 3 C 2.376290 1.346698 0.000000 4 O 3.482160 2.232820 1.193352 0.000000 5 H 1.090696 2.069144 2.921348 3.912125 0.000000 6 H 1.087624 2.039181 3.195171 4.239975 1.782403 7 H 1.093008 2.094084 2.507426 3.699700 1.785929 8 H 2.474348 2.050538 1.105290 2.029322 3.040296 6 7 8 6 H 0.000000 7 H 1.780445 0.000000 8 H 3.372715 2.111260 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.7038836 4.6871451 4.4100036 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5735597127 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.19D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003855 -0.001049 -0.002632 Rot= 0.999998 0.001105 0.000685 0.001443 Ang= 0.22 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135817944 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001928544 -0.000890771 -0.001078867 2 8 -0.001539032 0.001132841 0.001059108 3 6 -0.003152009 0.000125502 0.001198865 4 8 0.002763042 -0.000374780 -0.001162784 5 1 0.000004755 0.000005810 0.000000464 6 1 -0.000002099 -0.000000771 -0.000006247 7 1 -0.000001800 0.000002251 -0.000001059 8 1 -0.000001401 -0.000000083 -0.000009480 ------------------------------------------------------------------- Cartesian Forces: Max 0.003152009 RMS 0.001135886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003684118 RMS 0.000956784 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 197 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.48D-06 R= 9.89D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2551D-02 Trust test= 9.89D-01 RLast= 3.09D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.04048 0.09910 0.10489 0.15363 Eigenvalues --- 0.16186 0.17043 0.19356 0.23485 0.27483 Eigenvalues --- 0.33512 0.34746 0.34808 0.35105 0.36078 Eigenvalues --- 0.40399 0.922981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.55804427D-03 Quartic linear search produced a step of -0.01066. Iteration 1 RMS(Cart)= 0.00042708 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70896 -0.00000 -0.00000 -0.00000 -0.00001 2.70895 R2 2.06112 -0.00000 -0.00000 -0.00001 -0.00001 2.06111 R3 2.05531 0.00001 0.00000 0.00001 0.00001 2.05532 R4 2.06549 -0.00000 -0.00000 0.00000 0.00000 2.06549 R5 2.54489 -0.00000 -0.00000 0.00000 0.00000 2.54489 R6 2.25511 -0.00000 0.00000 -0.00000 -0.00000 2.25511 R7 2.08870 -0.00000 -0.00000 0.00000 0.00000 2.08870 A1 1.90874 -0.00001 -0.00001 -0.00006 -0.00007 1.90867 A2 1.87041 0.00001 0.00001 0.00006 0.00007 1.87048 A3 1.94160 0.00000 0.00000 0.00000 0.00001 1.94161 A4 1.91671 -0.00000 -0.00000 -0.00000 -0.00000 1.91670 A5 1.91531 0.00000 -0.00000 -0.00001 -0.00001 1.91530 A6 1.91057 -0.00000 0.00000 0.00001 0.00001 1.91058 A7 2.04941 0.00001 0.00001 0.00002 0.00003 2.04944 A8 2.14573 -0.00000 -0.00000 -0.00001 -0.00001 2.14572 A9 1.97450 -0.00001 0.00000 -0.00005 -0.00005 1.97445 A10 2.16295 0.00002 0.00000 0.00006 0.00006 2.16301 D1 1.65731 0.00000 0.00018 0.00073 0.00090 1.65822 D2 -2.54906 -0.00000 0.00018 0.00073 0.00090 -2.54816 D3 -0.46117 0.00000 0.00018 0.00077 0.00096 -0.46022 D4 -2.86234 -0.00368 -0.00000 0.00000 0.00000 -2.86234 D5 0.27606 -0.00203 -0.00008 0.00005 -0.00003 0.27604 D6 3.13806 0.00184 -0.00008 0.00005 -0.00003 3.13803 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000986 0.001800 YES RMS Displacement 0.000427 0.001200 YES Predicted change in Energy=-2.527239D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,7) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3467 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1934 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.3625 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.1666 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2456 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8192 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.739 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4678 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.4224 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9414 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1306 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9278 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 94.9571 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -146.0504 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -26.4232 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -164.0 -DE/DX = -0.0037 ! ! D5 D(1,2,3,8) 15.8173 -DE/DX = -0.002 ! ! D6 D(2,3,4,8) 179.7975 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410523 RMS(Int)= 0.00216953 Iteration 2 RMS(Cart)= 0.00001554 RMS(Int)= 0.00216948 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216948 Iteration 1 RMS(Cart)= 0.00145899 RMS(Int)= 0.00077092 Iteration 2 RMS(Cart)= 0.00051849 RMS(Int)= 0.00085467 Iteration 3 RMS(Cart)= 0.00018425 RMS(Int)= 0.00091892 Iteration 4 RMS(Cart)= 0.00006547 RMS(Int)= 0.00094508 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095476 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095824 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095948 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095992 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084357 -0.088761 0.066162 2 8 0 0.928052 0.731205 0.885188 3 6 0 1.347424 0.214584 2.056011 4 8 0 1.793435 0.883590 2.937829 5 1 0 -0.959952 0.155396 0.264695 6 1 0 0.325292 0.137082 -0.970122 7 1 0 0.257940 -1.150820 0.257391 8 1 0 1.224747 -0.882275 2.115346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433516 0.000000 3 C 2.376311 1.346698 0.000000 4 O 3.480357 2.232811 1.193356 0.000000 5 H 1.090692 2.069089 2.921694 3.906027 0.000000 6 H 1.087631 2.039235 3.195034 4.240849 1.782404 7 H 1.093009 2.094086 2.507257 3.698827 1.785922 8 H 2.475744 2.050520 1.105292 2.029326 3.045419 6 7 8 6 H 0.000000 7 H 1.780454 0.000000 8 H 3.371679 2.111594 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.5280009 4.6889828 4.4138624 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5780443226 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003549 -0.001307 -0.003183 Rot= 1.000000 0.000086 0.000977 -0.000184 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135712342 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002118248 -0.000931824 -0.001185100 2 8 -0.001467981 0.001220332 0.000957162 3 6 -0.004186584 0.000212454 0.001630111 4 8 0.003260327 -0.000438277 -0.001315599 5 1 0.000024190 0.000016564 0.000047456 6 1 -0.000023225 -0.000013833 -0.000022399 7 1 -0.000000342 -0.000021747 0.000008509 8 1 0.000275367 -0.000043669 -0.000120141 ------------------------------------------------------------------- Cartesian Forces: Max 0.004186584 RMS 0.001357075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004115083 RMS 0.001072573 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 198 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00156 0.04049 0.09910 0.10489 0.15362 Eigenvalues --- 0.16186 0.17041 0.19355 0.23487 0.27483 Eigenvalues --- 0.33512 0.34746 0.34808 0.35105 0.36078 Eigenvalues --- 0.40400 0.922981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.90277421D-06 EMin= 1.55811421D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00585104 RMS(Int)= 0.00002465 Iteration 2 RMS(Cart)= 0.00002984 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70895 -0.00004 0.00000 0.00002 0.00002 2.70897 R2 2.06111 -0.00001 0.00000 0.00006 0.00006 2.06117 R3 2.05532 0.00001 0.00000 -0.00009 -0.00009 2.05523 R4 2.06549 0.00002 0.00000 0.00010 0.00010 2.06558 R5 2.54489 0.00007 0.00000 0.00025 0.00025 2.54514 R6 2.25512 0.00000 0.00000 -0.00003 -0.00003 2.25508 R7 2.08870 0.00001 0.00000 0.00004 0.00004 2.08874 A1 1.90867 -0.00009 0.00000 0.00041 0.00041 1.90908 A2 1.87048 0.00007 0.00000 -0.00047 -0.00047 1.87000 A3 1.94161 0.00000 0.00000 -0.00004 -0.00004 1.94157 A4 1.91670 0.00002 0.00000 0.00006 0.00006 1.91676 A5 1.91530 0.00001 0.00000 0.00006 0.00006 1.91536 A6 1.91058 -0.00000 0.00000 -0.00002 -0.00002 1.91056 A7 2.04944 -0.00008 0.00000 -0.00100 -0.00100 2.04843 A8 2.14571 0.00008 0.00000 0.00027 0.00026 2.14597 A9 1.97447 -0.00005 0.00000 -0.00010 -0.00011 1.97437 A10 2.16295 -0.00001 0.00000 -0.00009 -0.00010 2.16285 D1 1.65822 -0.00004 0.00000 -0.01546 -0.01546 1.64275 D2 -2.54816 -0.00003 0.00000 -0.01544 -0.01544 -2.56360 D3 -0.46022 0.00002 0.00000 -0.01579 -0.01579 -0.47600 D4 -2.84489 -0.00412 0.00000 0.00000 0.00000 -2.84489 D5 0.28566 -0.00201 0.00000 0.00710 0.00710 0.29275 D6 3.12935 0.00234 0.00000 0.00787 0.00787 3.13721 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.011278 0.001800 NO RMS Displacement 0.005853 0.001200 NO Predicted change in Energy=-2.448896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085721 -0.089184 0.065553 2 8 0 0.933679 0.728971 0.881999 3 6 0 1.344773 0.215046 2.057090 4 8 0 1.793637 0.884687 2.936952 5 1 0 -0.957723 0.153362 0.270663 6 1 0 0.320744 0.140181 -0.971264 7 1 0 0.261420 -1.151720 0.252439 8 1 0 1.219046 -0.881342 2.119067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433525 0.000000 3 C 2.375707 1.346832 0.000000 4 O 3.479990 2.233070 1.193338 0.000000 5 H 1.090722 2.069411 2.914895 3.900502 0.000000 6 H 1.087582 2.038859 3.197681 4.242387 1.782424 7 H 1.093060 2.094106 2.509675 3.701521 1.786023 8 H 2.475653 2.050580 1.105312 2.029273 3.037356 6 7 8 6 H 0.000000 7 H 1.780443 0.000000 8 H 3.376477 2.115291 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.4924864 4.6897787 4.4145546 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5779852867 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003587 -0.001006 -0.002477 Rot= 0.999998 0.001038 0.000651 0.001349 Ang= 0.21 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135714767 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002048424 -0.000982236 -0.001141140 2 8 -0.001619555 0.001260566 0.001124332 3 6 -0.003390443 0.000107811 0.001247743 4 8 0.002962916 -0.000392678 -0.001215166 5 1 0.000004179 0.000005209 0.000000272 6 1 -0.000001780 -0.000000633 -0.000005512 7 1 -0.000001670 0.000002041 -0.000000988 8 1 -0.000002071 -0.000000079 -0.000009540 ------------------------------------------------------------------- Cartesian Forces: Max 0.003390443 RMS 0.001214712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003934411 RMS 0.001021782 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 198 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-06 DEPred=-2.45D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6983D-02 Trust test= 9.90D-01 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00160 0.04012 0.09906 0.10481 0.15364 Eigenvalues --- 0.16172 0.16992 0.19346 0.23485 0.27495 Eigenvalues --- 0.33512 0.34743 0.34808 0.35101 0.36085 Eigenvalues --- 0.40400 0.922991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.59661974D-03 Quartic linear search produced a step of -0.00984. Iteration 1 RMS(Cart)= 0.00038189 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00000 -0.00000 -0.00000 -0.00000 2.70897 R2 2.06117 -0.00000 -0.00000 -0.00001 -0.00001 2.06116 R3 2.05523 0.00000 0.00000 0.00001 0.00001 2.05524 R4 2.06558 -0.00000 -0.00000 0.00000 0.00000 2.06558 R5 2.54514 -0.00000 -0.00000 0.00000 0.00000 2.54514 R6 2.25508 -0.00000 0.00000 -0.00000 -0.00000 2.25508 R7 2.08874 -0.00000 -0.00000 0.00000 0.00000 2.08874 A1 1.90908 -0.00001 -0.00000 -0.00006 -0.00006 1.90901 A2 1.87000 0.00001 0.00000 0.00006 0.00006 1.87007 A3 1.94157 0.00000 0.00000 0.00000 0.00000 1.94157 A4 1.91676 -0.00000 -0.00000 -0.00000 -0.00000 1.91676 A5 1.91536 0.00000 -0.00000 -0.00001 -0.00001 1.91535 A6 1.91056 -0.00000 0.00000 0.00000 0.00000 1.91056 A7 2.04843 0.00000 0.00001 0.00002 0.00003 2.04846 A8 2.14597 -0.00000 -0.00000 -0.00001 -0.00001 2.14596 A9 1.97437 -0.00001 0.00000 -0.00006 -0.00006 1.97431 A10 2.16285 0.00002 0.00000 0.00006 0.00007 2.16291 D1 1.64275 0.00000 0.00015 0.00065 0.00081 1.64356 D2 -2.56360 -0.00000 0.00015 0.00065 0.00081 -2.56280 D3 -0.47600 0.00000 0.00016 0.00070 0.00085 -0.47515 D4 -2.84489 -0.00393 -0.00000 0.00000 0.00000 -2.84489 D5 0.29275 -0.00217 -0.00007 0.00004 -0.00003 0.29273 D6 3.13721 0.00196 -0.00008 0.00005 -0.00003 3.13718 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000873 0.001800 YES RMS Displacement 0.000382 0.001200 YES Predicted change in Energy=-1.972034D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0876 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.382 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.1434 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2437 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8224 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7419 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.467 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3667 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9549 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1228 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9219 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 94.1228 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -146.8836 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -27.2729 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -163.0 -DE/DX = -0.0039 ! ! D5 D(1,2,3,8) 16.7735 -DE/DX = -0.0022 ! ! D6 D(2,3,4,8) 179.749 -DE/DX = 0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410582 RMS(Int)= 0.00216952 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00216947 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216947 Iteration 1 RMS(Cart)= 0.00145920 RMS(Int)= 0.00077091 Iteration 2 RMS(Cart)= 0.00051856 RMS(Int)= 0.00085466 Iteration 3 RMS(Cart)= 0.00018427 RMS(Int)= 0.00091891 Iteration 4 RMS(Cart)= 0.00006548 RMS(Int)= 0.00094507 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095474 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095823 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095947 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095991 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085202 -0.088849 0.066005 2 8 0 0.936963 0.727681 0.880112 3 6 0 1.347789 0.214227 2.055503 4 8 0 1.783952 0.885832 2.940246 5 1 0 -0.957110 0.158198 0.271478 6 1 0 0.320248 0.137443 -0.971488 7 1 0 0.256898 -1.151675 0.254956 8 1 0 1.227355 -0.882856 2.115687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433523 0.000000 3 C 2.375728 1.346832 0.000000 4 O 3.478077 2.233060 1.193341 0.000000 5 H 1.090718 2.069363 2.915209 3.894252 0.000000 6 H 1.087587 2.038907 3.197563 4.243133 1.782425 7 H 1.093060 2.094108 2.509522 3.700556 1.786017 8 H 2.477127 2.050562 1.105314 2.029275 3.042497 6 7 8 6 H 0.000000 7 H 1.780451 0.000000 8 H 3.375575 2.115744 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.3079076 4.6917315 4.4186520 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5827526083 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003541 -0.001348 -0.003229 Rot= 1.000000 0.000092 0.000978 -0.000179 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135602439 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002234738 -0.001025684 -0.001243371 2 8 -0.001543778 0.001354994 0.001017289 3 6 -0.004428720 0.000188240 0.001668846 4 8 0.003460436 -0.000453967 -0.001359767 5 1 0.000023628 0.000015848 0.000047090 6 1 -0.000022179 -0.000013426 -0.000021326 7 1 -0.000000285 -0.000022602 0.000008548 8 1 0.000276160 -0.000043404 -0.000117310 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428720 RMS 0.001434784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004361834 RMS 0.001136457 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 199 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00160 0.04013 0.09906 0.10481 0.15363 Eigenvalues --- 0.16171 0.16991 0.19345 0.23486 0.27495 Eigenvalues --- 0.33512 0.34743 0.34808 0.35101 0.36085 Eigenvalues --- 0.40400 0.922991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84820652D-06 EMin= 1.59668910D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00541180 RMS(Int)= 0.00002168 Iteration 2 RMS(Cart)= 0.00002620 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 0.00001 0.00001 2.70898 R2 2.06116 -0.00001 0.00000 0.00005 0.00005 2.06121 R3 2.05524 0.00001 0.00000 -0.00008 -0.00008 2.05516 R4 2.06558 0.00002 0.00000 0.00010 0.00010 2.06568 R5 2.54514 0.00007 0.00000 0.00027 0.00027 2.54541 R6 2.25509 0.00000 0.00000 -0.00004 -0.00004 2.25505 R7 2.08874 0.00001 0.00000 0.00004 0.00004 2.08878 A1 1.90901 -0.00009 0.00000 0.00036 0.00036 1.90937 A2 1.87007 0.00007 0.00000 -0.00042 -0.00042 1.86965 A3 1.94157 0.00000 0.00000 -0.00004 -0.00004 1.94154 A4 1.91676 0.00002 0.00000 0.00006 0.00006 1.91682 A5 1.91535 0.00001 0.00000 0.00005 0.00005 1.91540 A6 1.91056 -0.00000 0.00000 -0.00002 -0.00002 1.91055 A7 2.04846 -0.00008 0.00000 -0.00100 -0.00100 2.04746 A8 2.14595 0.00008 0.00000 0.00028 0.00027 2.14622 A9 1.97434 -0.00005 0.00000 -0.00011 -0.00011 1.97422 A10 2.16284 -0.00001 0.00000 -0.00009 -0.00010 2.16274 D1 1.64356 -0.00004 0.00000 -0.01449 -0.01449 1.62907 D2 -2.56280 -0.00003 0.00000 -0.01446 -0.01446 -2.57725 D3 -0.47515 0.00002 0.00000 -0.01476 -0.01476 -0.48991 D4 -2.82743 -0.00436 0.00000 0.00000 0.00000 -2.82743 D5 0.30235 -0.00214 0.00000 0.00707 0.00707 0.30942 D6 3.12850 0.00246 0.00000 0.00783 0.00783 3.13634 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.010511 0.001800 NO RMS Displacement 0.005414 0.001200 NO Predicted change in Energy=-2.421479D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086468 -0.089245 0.065441 2 8 0 0.942225 0.725517 0.877138 3 6 0 1.345216 0.214666 2.056531 4 8 0 1.784060 0.886921 2.939427 5 1 0 -0.954982 0.156383 0.277040 6 1 0 0.316037 0.140319 -0.972512 7 1 0 0.260011 -1.152536 0.250344 8 1 0 1.222262 -0.882025 2.119091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433530 0.000000 3 C 2.375131 1.346974 0.000000 4 O 3.477716 2.233333 1.193322 0.000000 5 H 1.090745 2.069643 2.908762 3.889002 0.000000 6 H 1.087543 2.038572 3.199975 4.244499 1.782450 7 H 1.093113 2.094128 2.511817 3.703145 1.786110 8 H 2.477096 2.050624 1.105333 2.029220 3.035100 6 7 8 6 H 0.000000 7 H 1.780447 0.000000 8 H 3.380007 2.119274 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.2725671 4.6924964 4.4193302 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5825182976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003350 -0.000966 -0.002341 Rot= 0.999999 0.000980 0.000622 0.001267 Ang= 0.20 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135604839 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002166084 -0.001075932 -0.001201851 2 8 -0.001696323 0.001392734 0.001188764 3 6 -0.003630698 0.000084850 0.001292726 4 8 0.003162939 -0.000407580 -0.001264306 5 1 0.000003679 0.000004682 0.000000113 6 1 -0.000001501 -0.000000517 -0.000004865 7 1 -0.000001548 0.000001852 -0.000000916 8 1 -0.000002633 -0.000000089 -0.000009664 ------------------------------------------------------------------- Cartesian Forces: Max 0.003630698 RMS 0.001293471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004183079 RMS 0.001086358 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 199 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-06 DEPred=-2.42D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.4853D-01 8.2126D-02 Trust test= 9.91D-01 RLast= 2.74D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.03982 0.09902 0.10474 0.15366 Eigenvalues --- 0.16158 0.16950 0.19338 0.23485 0.27506 Eigenvalues --- 0.33512 0.34740 0.34808 0.35097 0.36093 Eigenvalues --- 0.40400 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.63078896D-03 Quartic linear search produced a step of -0.00908. Iteration 1 RMS(Cart)= 0.00034122 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000003 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00000 -0.00000 -0.00000 -0.00000 2.70897 R2 2.06121 -0.00000 -0.00000 -0.00001 -0.00001 2.06120 R3 2.05516 0.00000 0.00000 0.00001 0.00001 2.05517 R4 2.06568 -0.00000 -0.00000 0.00000 0.00000 2.06568 R5 2.54541 -0.00000 -0.00000 0.00000 0.00000 2.54541 R6 2.25505 -0.00000 0.00000 -0.00000 -0.00000 2.25505 R7 2.08878 -0.00000 -0.00000 0.00000 0.00000 2.08878 A1 1.90937 -0.00001 -0.00000 -0.00005 -0.00005 1.90932 A2 1.86965 0.00001 0.00000 0.00005 0.00005 1.86970 A3 1.94154 0.00000 0.00000 0.00000 0.00000 1.94154 A4 1.91682 -0.00000 -0.00000 -0.00000 -0.00000 1.91682 A5 1.91540 0.00000 -0.00000 -0.00001 -0.00001 1.91539 A6 1.91055 -0.00000 0.00000 0.00000 0.00000 1.91055 A7 2.04746 0.00000 0.00001 0.00002 0.00003 2.04749 A8 2.14622 -0.00000 -0.00000 -0.00001 -0.00001 2.14621 A9 1.97422 -0.00001 0.00000 -0.00006 -0.00006 1.97416 A10 2.16274 0.00002 0.00000 0.00007 0.00007 2.16281 D1 1.62907 0.00000 0.00013 0.00059 0.00072 1.62979 D2 -2.57725 -0.00000 0.00013 0.00059 0.00072 -2.57653 D3 -0.48991 0.00000 0.00013 0.00063 0.00076 -0.48915 D4 -2.82743 -0.00418 -0.00000 0.00000 0.00000 -2.82743 D5 0.30942 -0.00230 -0.00006 0.00004 -0.00003 0.30939 D6 3.13634 0.00208 -0.00007 0.00004 -0.00003 3.13631 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000771 0.001800 YES RMS Displacement 0.000341 0.001200 YES Predicted change in Energy=-1.522290D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.347 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.399 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.1228 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2418 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8259 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7441 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4663 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.3111 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9691 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1145 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9158 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 93.3391 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -147.6656 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -28.0696 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -162.0 -DE/DX = -0.0042 ! ! D5 D(1,2,3,8) 17.7282 -DE/DX = -0.0023 ! ! D6 D(2,3,4,8) 179.6988 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410642 RMS(Int)= 0.00216951 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00216946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216946 Iteration 1 RMS(Cart)= 0.00145941 RMS(Int)= 0.00077090 Iteration 2 RMS(Cart)= 0.00051864 RMS(Int)= 0.00085465 Iteration 3 RMS(Cart)= 0.00018430 RMS(Int)= 0.00091890 Iteration 4 RMS(Cart)= 0.00006549 RMS(Int)= 0.00094506 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095473 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095821 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095946 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095990 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085962 -0.088901 0.065894 2 8 0 0.945527 0.724179 0.875246 3 6 0 1.348223 0.213837 2.054960 4 8 0 1.774335 0.888040 2.942600 5 1 0 -0.954336 0.161214 0.277886 6 1 0 0.315521 0.137645 -0.972730 7 1 0 0.255516 -1.152482 0.252826 8 1 0 1.230547 -0.883531 2.115818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433528 0.000000 3 C 2.375150 1.346974 0.000000 4 O 3.475694 2.233321 1.193325 0.000000 5 H 1.090742 2.069601 2.909045 3.882605 0.000000 6 H 1.087548 2.038613 3.199873 4.245119 1.782451 7 H 1.093113 2.094130 2.511678 3.702084 1.786104 8 H 2.478648 2.050606 1.105335 2.029220 3.040263 6 7 8 6 H 0.000000 7 H 1.780454 0.000000 8 H 3.379230 2.119849 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.0796027 4.6945647 4.4236670 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5875716525 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003531 -0.001387 -0.003274 Rot= 1.000000 0.000096 0.000979 -0.000174 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135485829 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002348904 -0.001121614 -0.001300077 2 8 -0.001615615 0.001493926 0.001076557 3 6 -0.004672450 0.000158187 0.001703921 4 8 0.003660474 -0.000466323 -0.001400807 5 1 0.000023061 0.000015172 0.000046740 6 1 -0.000021172 -0.000013022 -0.000020326 7 1 -0.000000235 -0.000023370 0.000008552 8 1 0.000277033 -0.000042955 -0.000114559 ------------------------------------------------------------------- Cartesian Forces: Max 0.004672450 RMS 0.001512474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004606839 RMS 0.001199913 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 200 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00163 0.03983 0.09902 0.10474 0.15364 Eigenvalues --- 0.16158 0.16949 0.19338 0.23486 0.27506 Eigenvalues --- 0.33512 0.34740 0.34808 0.35097 0.36093 Eigenvalues --- 0.40400 0.923011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.80422215D-06 EMin= 1.63085727D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00502770 RMS(Int)= 0.00001925 Iteration 2 RMS(Cart)= 0.00002323 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00005 0.00000 0.00001 0.00001 2.70898 R2 2.06120 -0.00001 0.00000 0.00005 0.00005 2.06125 R3 2.05517 0.00001 0.00000 -0.00008 -0.00008 2.05509 R4 2.06568 0.00002 0.00000 0.00010 0.00010 2.06579 R5 2.54541 0.00008 0.00000 0.00028 0.00028 2.54569 R6 2.25506 0.00000 0.00000 -0.00004 -0.00004 2.25502 R7 2.08878 0.00001 0.00000 0.00004 0.00004 2.08882 A1 1.90932 -0.00009 0.00000 0.00031 0.00031 1.90963 A2 1.86970 0.00007 0.00000 -0.00037 -0.00037 1.86933 A3 1.94154 0.00000 0.00000 -0.00004 -0.00004 1.94150 A4 1.91682 0.00002 0.00000 0.00007 0.00007 1.91689 A5 1.91539 0.00001 0.00000 0.00004 0.00004 1.91542 A6 1.91055 -0.00000 0.00000 -0.00001 -0.00001 1.91054 A7 2.04749 -0.00009 0.00000 -0.00100 -0.00100 2.04649 A8 2.14619 0.00009 0.00000 0.00029 0.00028 2.14647 A9 1.97419 -0.00005 0.00000 -0.00011 -0.00012 1.97407 A10 2.16273 -0.00000 0.00000 -0.00009 -0.00010 2.16263 D1 1.62979 -0.00004 0.00000 -0.01362 -0.01362 1.61617 D2 -2.57653 -0.00003 0.00000 -0.01358 -0.01359 -2.59012 D3 -0.48915 0.00002 0.00000 -0.01385 -0.01385 -0.50300 D4 -2.80998 -0.00461 0.00000 0.00000 0.00000 -2.80998 D5 0.31901 -0.00228 0.00000 0.00704 0.00704 0.32605 D6 3.12763 0.00258 0.00000 0.00781 0.00781 3.13543 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.009834 0.001800 NO RMS Displacement 0.005030 0.001200 NO Predicted change in Energy=-2.399351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087141 -0.089271 0.065370 2 8 0 0.950467 0.722079 0.872460 3 6 0 1.345720 0.214254 2.055943 4 8 0 1.774360 0.889119 2.941831 5 1 0 -0.952298 0.159592 0.283090 6 1 0 0.311606 0.140325 -0.973655 7 1 0 0.258309 -1.153308 0.248514 8 1 0 1.225992 -0.882790 2.118947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433532 0.000000 3 C 2.374558 1.347124 0.000000 4 O 3.475339 2.233606 1.193304 0.000000 5 H 1.090766 2.069846 2.902909 3.877599 0.000000 6 H 1.087507 2.038313 3.202080 4.246336 1.782479 7 H 1.093167 2.094150 2.513858 3.704574 1.786190 8 H 2.478676 2.050670 1.105355 2.029164 3.033461 6 7 8 6 H 0.000000 7 H 1.780456 0.000000 8 H 3.383350 2.123231 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 46.0443768 4.6953008 4.4243326 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5871612314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003141 -0.000930 -0.002223 Rot= 0.999999 0.000928 0.000596 0.001195 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135488209 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002281277 -0.001171580 -0.001260902 2 8 -0.001769199 0.001528998 0.001252299 3 6 -0.003872195 0.000056541 0.001333722 4 8 0.003362662 -0.000419335 -0.001310113 5 1 0.000003247 0.000004223 -0.000000018 6 1 -0.000001259 -0.000000421 -0.000004300 7 1 -0.000001435 0.000001681 -0.000000845 8 1 -0.000003099 -0.000000108 -0.000009842 ------------------------------------------------------------------- Cartesian Forces: Max 0.003872195 RMS 0.001372022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004429628 RMS 0.001150384 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 200 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-06 DEPred=-2.40D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 2.60D-02 DXNew= 8.4853D-01 7.7889D-02 Trust test= 9.92D-01 RLast= 2.60D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00166 0.03957 0.09899 0.10469 0.15367 Eigenvalues --- 0.16145 0.16915 0.19331 0.23487 0.27518 Eigenvalues --- 0.33512 0.34738 0.34808 0.35095 0.36101 Eigenvalues --- 0.40400 0.923021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.66093990D-03 Quartic linear search produced a step of -0.00839. Iteration 1 RMS(Cart)= 0.00030518 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00000 -0.00000 -0.00000 -0.00000 2.70898 R2 2.06125 -0.00000 -0.00000 -0.00001 -0.00001 2.06124 R3 2.05509 0.00000 0.00000 0.00001 0.00001 2.05510 R4 2.06579 -0.00000 -0.00000 0.00000 0.00000 2.06579 R5 2.54569 -0.00000 -0.00000 0.00000 0.00000 2.54570 R6 2.25502 -0.00000 0.00000 -0.00000 -0.00000 2.25502 R7 2.08882 -0.00000 -0.00000 0.00000 0.00000 2.08882 A1 1.90963 -0.00001 -0.00000 -0.00004 -0.00005 1.90959 A2 1.86933 0.00001 0.00000 0.00004 0.00005 1.86937 A3 1.94150 0.00000 0.00000 0.00000 0.00000 1.94151 A4 1.91689 -0.00000 -0.00000 -0.00000 -0.00000 1.91689 A5 1.91542 0.00000 -0.00000 -0.00001 -0.00001 1.91542 A6 1.91054 -0.00000 0.00000 0.00000 0.00000 1.91054 A7 2.04649 0.00000 0.00001 0.00002 0.00003 2.04652 A8 2.14647 -0.00000 -0.00000 -0.00001 -0.00001 2.14646 A9 1.97407 -0.00001 0.00000 -0.00006 -0.00006 1.97401 A10 2.16263 0.00002 0.00000 0.00007 0.00007 2.16270 D1 1.61617 0.00000 0.00011 0.00053 0.00064 1.61681 D2 -2.59012 -0.00000 0.00011 0.00053 0.00064 -2.58947 D3 -0.50300 0.00000 0.00012 0.00056 0.00068 -0.50232 D4 -2.80998 -0.00443 -0.00000 0.00000 0.00000 -2.80998 D5 0.32605 -0.00244 -0.00006 0.00003 -0.00002 0.32603 D6 3.13543 0.00220 -0.00007 0.00004 -0.00003 3.13540 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000680 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-1.164481D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3471 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4138 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.1044 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.24 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8298 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7457 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4658 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.2555 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9838 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.1058 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.9096 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 92.5997 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -148.4027 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -28.8198 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -161.0 -DE/DX = -0.0044 ! ! D5 D(1,2,3,8) 18.6815 -DE/DX = -0.0024 ! ! D6 D(2,3,4,8) 179.647 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410703 RMS(Int)= 0.00216951 Iteration 2 RMS(Cart)= 0.00001553 RMS(Int)= 0.00216946 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216946 Iteration 1 RMS(Cart)= 0.00145963 RMS(Int)= 0.00077089 Iteration 2 RMS(Cart)= 0.00051871 RMS(Int)= 0.00085464 Iteration 3 RMS(Cart)= 0.00018432 RMS(Int)= 0.00091888 Iteration 4 RMS(Cart)= 0.00006550 RMS(Int)= 0.00094505 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095472 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095820 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095944 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095989 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086648 -0.088919 0.065824 2 8 0 0.953784 0.720696 0.870565 3 6 0 1.348718 0.213415 2.054388 4 8 0 1.764595 0.890207 2.944883 5 1 0 -0.951620 0.164419 0.283962 6 1 0 0.311074 0.137710 -0.973864 7 1 0 0.253840 -1.153243 0.250966 8 1 0 1.234258 -0.884284 2.115775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433531 0.000000 3 C 2.374577 1.347124 0.000000 4 O 3.473208 2.233594 1.193307 0.000000 5 H 1.090763 2.069809 2.903165 3.871058 0.000000 6 H 1.087511 2.038350 3.201992 4.246829 1.782481 7 H 1.093168 2.094152 2.513732 3.703412 1.786185 8 H 2.480305 2.050652 1.105357 2.029162 3.038647 6 7 8 6 H 0.000000 7 H 1.780462 0.000000 8 H 3.382693 2.123928 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.8433523 4.6974847 4.4289090 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5925032931 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003519 -0.001424 -0.003318 Rot= 0.999999 0.000100 0.000980 -0.000171 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135362577 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002460503 -0.001219342 -0.001355115 2 8 -0.001683366 0.001636776 0.001134869 3 6 -0.004917200 0.000122291 0.001735225 4 8 0.003859989 -0.000475239 -0.001438629 5 1 0.000022489 0.000014534 0.000046404 6 1 -0.000020203 -0.000012623 -0.000019398 7 1 -0.000000192 -0.000024057 0.000008522 8 1 0.000277979 -0.000042341 -0.000111878 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917200 RMS 0.001589992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004849597 RMS 0.001262808 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 201 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00166 0.03958 0.09899 0.10469 0.15365 Eigenvalues --- 0.16144 0.16914 0.19331 0.23488 0.27518 Eigenvalues --- 0.33512 0.34738 0.34808 0.35095 0.36101 Eigenvalues --- 0.40401 0.923021000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.76930895D-06 EMin= 1.66100683D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00469184 RMS(Int)= 0.00001726 Iteration 2 RMS(Cart)= 0.00002080 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00005 0.00000 0.00000 0.00000 2.70898 R2 2.06124 -0.00001 0.00000 0.00004 0.00004 2.06128 R3 2.05510 0.00001 0.00000 -0.00007 -0.00007 2.05503 R4 2.06579 0.00003 0.00000 0.00010 0.00010 2.06589 R5 2.54570 0.00008 0.00000 0.00030 0.00030 2.54599 R6 2.25502 0.00000 0.00000 -0.00004 -0.00004 2.25498 R7 2.08882 0.00001 0.00000 0.00004 0.00004 2.08886 A1 1.90958 -0.00009 0.00000 0.00028 0.00028 1.90986 A2 1.86937 0.00007 0.00000 -0.00033 -0.00033 1.86904 A3 1.94151 0.00000 0.00000 -0.00003 -0.00003 1.94147 A4 1.91689 0.00002 0.00000 0.00007 0.00007 1.91696 A5 1.91542 0.00000 0.00000 0.00003 0.00003 1.91544 A6 1.91054 -0.00000 0.00000 -0.00001 -0.00001 1.91053 A7 2.04652 -0.00009 0.00000 -0.00100 -0.00100 2.04552 A8 2.14645 0.00009 0.00000 0.00030 0.00029 2.14674 A9 1.97404 -0.00006 0.00000 -0.00012 -0.00013 1.97391 A10 2.16262 -0.00000 0.00000 -0.00009 -0.00010 2.16252 D1 1.61681 -0.00004 0.00000 -0.01286 -0.01286 1.60395 D2 -2.58947 -0.00002 0.00000 -0.01282 -0.01282 -2.60229 D3 -0.50232 0.00002 0.00000 -0.01306 -0.01306 -0.51538 D4 -2.79253 -0.00485 0.00000 0.00000 0.00000 -2.79253 D5 0.33565 -0.00241 0.00000 0.00702 0.00702 0.34267 D6 3.12672 0.00270 0.00000 0.00778 0.00778 3.13451 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.009237 0.001800 NO RMS Displacement 0.004694 0.001200 NO Predicted change in Energy=-2.381758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087749 -0.089266 0.065334 2 8 0 0.958440 0.718653 0.867944 3 6 0 1.346275 0.213811 2.055330 4 8 0 1.764546 0.891278 2.944158 5 1 0 -0.949666 0.162967 0.288850 6 1 0 0.307420 0.140218 -0.974705 7 1 0 0.256353 -1.154036 0.246921 8 1 0 1.230180 -0.883626 2.118668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433533 0.000000 3 C 2.373989 1.347281 0.000000 4 O 3.472857 2.233892 1.193284 0.000000 5 H 1.090785 2.070025 2.897305 3.866270 0.000000 6 H 1.087474 2.038079 3.204020 4.247916 1.782513 7 H 1.093223 2.094172 2.515806 3.705812 1.786264 8 H 2.480390 2.050719 1.105377 2.029104 3.032378 6 7 8 6 H 0.000000 7 H 1.780469 0.000000 8 H 3.386546 2.127180 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.8081840 4.6981943 4.4295636 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5919169470 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002956 -0.000897 -0.002120 Rot= 0.999999 0.000882 0.000573 0.001131 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135364941 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002393779 -0.001268920 -0.001318207 2 8 -0.001838069 0.001669035 0.001314828 3 6 -0.004114377 0.000022847 0.001370674 4 8 0.003561657 -0.000427831 -0.001352519 5 1 0.000002874 0.000003823 -0.000000126 6 1 -0.000001049 -0.000000342 -0.000003809 7 1 -0.000001332 0.000001527 -0.000000776 8 1 -0.000003484 -0.000000137 -0.000010067 ------------------------------------------------------------------- Cartesian Forces: Max 0.004114377 RMS 0.001450233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004673609 RMS 0.001213743 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 201 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-06 DEPred=-2.38D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 8.4853D-01 7.4193D-02 Trust test= 9.93D-01 RLast= 2.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00169 0.03937 0.09896 0.10464 0.15368 Eigenvalues --- 0.16132 0.16886 0.19326 0.23490 0.27529 Eigenvalues --- 0.33512 0.34736 0.34808 0.35092 0.36109 Eigenvalues --- 0.40400 0.923041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.68750015D-03 Quartic linear search produced a step of -0.00777. Iteration 1 RMS(Cart)= 0.00027356 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00000 -0.00000 -0.00000 -0.00000 2.70898 R2 2.06128 -0.00000 -0.00000 -0.00000 -0.00001 2.06128 R3 2.05503 0.00000 0.00000 0.00001 0.00001 2.05503 R4 2.06589 -0.00000 -0.00000 0.00000 0.00000 2.06589 R5 2.54599 -0.00000 -0.00000 0.00000 0.00000 2.54599 R6 2.25498 -0.00000 0.00000 -0.00000 -0.00000 2.25498 R7 2.08886 -0.00000 -0.00000 0.00000 0.00000 2.08886 A1 1.90986 -0.00001 -0.00000 -0.00004 -0.00004 1.90982 A2 1.86904 0.00000 0.00000 0.00004 0.00004 1.86908 A3 1.94147 0.00000 0.00000 0.00000 0.00000 1.94148 A4 1.91696 -0.00000 -0.00000 -0.00000 -0.00000 1.91696 A5 1.91544 0.00000 -0.00000 -0.00000 -0.00001 1.91544 A6 1.91053 -0.00000 0.00000 0.00000 0.00000 1.91053 A7 2.04552 0.00000 0.00001 0.00002 0.00003 2.04555 A8 2.14674 -0.00000 -0.00000 -0.00001 -0.00001 2.14673 A9 1.97391 -0.00001 0.00000 -0.00006 -0.00006 1.97385 A10 2.16252 0.00003 0.00000 0.00007 0.00007 2.16259 D1 1.60395 0.00000 0.00010 0.00047 0.00057 1.60452 D2 -2.60229 -0.00000 0.00010 0.00048 0.00058 -2.60172 D3 -0.51538 0.00000 0.00010 0.00050 0.00061 -0.51478 D4 -2.79253 -0.00467 -0.00000 0.00000 0.00000 -2.79253 D5 0.34267 -0.00258 -0.00005 0.00003 -0.00002 0.34265 D6 3.13451 0.00233 -0.00006 0.00003 -0.00003 3.13448 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000600 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-8.832753D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0875 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3473 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.427 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.088 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2382 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8339 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7469 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4653 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1998 -DE/DX = 0.0 ! ! A8 A(2,3,4) 122.9991 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0968 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.903 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 91.8995 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -149.1003 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -29.5292 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -160.0 -DE/DX = -0.0047 ! ! D5 D(1,2,3,8) 19.6337 -DE/DX = -0.0026 ! ! D6 D(2,3,4,8) 179.5941 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410765 RMS(Int)= 0.00216950 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00216945 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216945 Iteration 1 RMS(Cart)= 0.00145985 RMS(Int)= 0.00077089 Iteration 2 RMS(Cart)= 0.00051879 RMS(Int)= 0.00085463 Iteration 3 RMS(Cart)= 0.00018435 RMS(Int)= 0.00091887 Iteration 4 RMS(Cart)= 0.00006551 RMS(Int)= 0.00094503 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095471 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095819 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095943 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095987 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087268 -0.088906 0.065791 2 8 0 0.961768 0.717228 0.866048 3 6 0 1.349266 0.212965 2.053791 4 8 0 1.754740 0.892331 2.947093 5 1 0 -0.948955 0.167790 0.289746 6 1 0 0.306873 0.137657 -0.974906 7 1 0 0.251906 -1.153960 0.249347 8 1 0 1.238432 -0.885105 2.115592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433532 0.000000 3 C 2.374007 1.347282 0.000000 4 O 3.470618 2.233879 1.193288 0.000000 5 H 1.090783 2.069993 2.897536 3.859588 0.000000 6 H 1.087478 2.038112 3.203944 4.248285 1.782514 7 H 1.093224 2.094174 2.515691 3.704544 1.786259 8 H 2.482095 2.050701 1.105379 2.029100 3.037592 6 7 8 6 H 0.000000 7 H 1.780474 0.000000 8 H 3.386004 2.128000 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.5994359 4.7004936 4.4343798 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5975495483 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003506 -0.001458 -0.003360 Rot= 0.999999 0.000102 0.000981 -0.000168 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135232757 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002569314 -0.001318613 -0.001408394 2 8 -0.001746921 0.001783208 0.001192140 3 6 -0.005162432 0.000080576 0.001762662 4 8 0.004058553 -0.000480633 -0.001473159 5 1 0.000021914 0.000013931 0.000046080 6 1 -0.000019267 -0.000012227 -0.000018532 7 1 -0.000000154 -0.000024670 0.000008459 8 1 0.000278993 -0.000041573 -0.000109255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005162432 RMS 0.001667202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005089659 RMS 0.001325021 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 202 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00169 0.03938 0.09896 0.10464 0.15367 Eigenvalues --- 0.16132 0.16885 0.19326 0.23491 0.27529 Eigenvalues --- 0.33512 0.34736 0.34808 0.35092 0.36109 Eigenvalues --- 0.40401 0.923041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.74220216D-06 EMin= 1.68756546D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00439812 RMS(Int)= 0.00001561 Iteration 2 RMS(Cart)= 0.00001880 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00005 0.00000 0.00000 0.00000 2.70898 R2 2.06128 -0.00001 0.00000 0.00004 0.00004 2.06132 R3 2.05503 0.00001 0.00000 -0.00007 -0.00007 2.05497 R4 2.06589 0.00003 0.00000 0.00011 0.00011 2.06600 R5 2.54599 0.00009 0.00000 0.00031 0.00031 2.54631 R6 2.25499 0.00000 0.00000 -0.00005 -0.00005 2.25494 R7 2.08886 0.00001 0.00000 0.00004 0.00004 2.08890 A1 1.90982 -0.00009 0.00000 0.00024 0.00024 1.91006 A2 1.86908 0.00006 0.00000 -0.00030 -0.00030 1.86878 A3 1.94148 0.00000 0.00000 -0.00003 -0.00003 1.94144 A4 1.91696 0.00002 0.00000 0.00008 0.00008 1.91704 A5 1.91544 0.00000 0.00000 0.00002 0.00002 1.91546 A6 1.91053 -0.00000 0.00000 -0.00001 -0.00001 1.91052 A7 2.04555 -0.00010 0.00000 -0.00100 -0.00100 2.04455 A8 2.14671 0.00009 0.00000 0.00031 0.00030 2.14701 A9 1.97388 -0.00006 0.00000 -0.00012 -0.00013 1.97375 A10 2.16250 -0.00000 0.00000 -0.00009 -0.00010 2.16240 D1 1.60452 -0.00004 0.00000 -0.01219 -0.01219 1.59233 D2 -2.60172 -0.00002 0.00000 -0.01214 -0.01214 -2.61386 D3 -0.51478 0.00002 0.00000 -0.01236 -0.01236 -0.52713 D4 -2.77507 -0.00509 0.00000 0.00000 0.00000 -2.77507 D5 0.35227 -0.00254 0.00000 0.00701 0.00701 0.35928 D6 3.12580 0.00282 0.00000 0.00777 0.00777 3.13357 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.008709 0.001800 NO RMS Displacement 0.004400 0.001200 NO Predicted change in Energy=-2.368065D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088300 -0.089231 0.065331 2 8 0 0.966173 0.715236 0.863570 3 6 0 1.346875 0.213340 2.054696 4 8 0 1.754626 0.893393 2.946405 5 1 0 -0.947077 0.166488 0.294354 6 1 0 0.303449 0.140016 -0.975673 7 1 0 0.254174 -1.154723 0.245537 8 1 0 1.234777 -0.884519 2.118280 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433532 0.000000 3 C 2.373423 1.347447 0.000000 4 O 3.470271 2.234188 1.193263 0.000000 5 H 1.090803 2.070183 2.891922 3.854992 0.000000 6 H 1.087443 2.037867 3.205816 4.249258 1.782550 7 H 1.093280 2.094195 2.517667 3.706861 1.786333 8 H 2.482236 2.050771 1.105398 2.029040 3.031800 6 7 8 6 H 0.000000 7 H 1.780486 0.000000 8 H 3.389630 2.131140 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.5642732 4.7011789 4.4350250 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5967881362 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002791 -0.000867 -0.002030 Rot= 0.999999 0.000841 0.000552 0.001076 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135235109 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002503390 -0.001367710 -0.001373685 2 8 -0.001902831 0.001812526 0.001376277 3 6 -0.004356740 -0.000016253 0.001403496 4 8 0.003759531 -0.000432974 -0.001391458 5 1 0.000002555 0.000003470 -0.000000215 6 1 -0.000000868 -0.000000281 -0.000003381 7 1 -0.000001237 0.000001388 -0.000000710 8 1 -0.000003800 -0.000000167 -0.000010325 ------------------------------------------------------------------- Cartesian Forces: Max 0.004356740 RMS 0.001527987 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004914616 RMS 0.001276330 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 202 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-06 DEPred=-2.37D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 8.4853D-01 7.0965D-02 Trust test= 9.93D-01 RLast= 2.37D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00171 0.03921 0.09894 0.10460 0.15369 Eigenvalues --- 0.16120 0.16861 0.19322 0.23493 0.27540 Eigenvalues --- 0.33512 0.34734 0.34808 0.35090 0.36117 Eigenvalues --- 0.40400 0.923051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.71089560D-03 Quartic linear search produced a step of -0.00721. Iteration 1 RMS(Cart)= 0.00024594 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00000 -0.00000 -0.00000 -0.00000 2.70898 R2 2.06132 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 R3 2.05497 0.00000 0.00000 0.00001 0.00001 2.05498 R4 2.06600 -0.00000 -0.00000 0.00000 0.00000 2.06600 R5 2.54631 -0.00000 -0.00000 0.00000 0.00000 2.54631 R6 2.25494 -0.00000 0.00000 -0.00000 -0.00000 2.25494 R7 2.08890 -0.00000 -0.00000 0.00000 0.00000 2.08890 A1 1.91006 -0.00001 -0.00000 -0.00003 -0.00004 1.91003 A2 1.86878 0.00000 0.00000 0.00004 0.00004 1.86882 A3 1.94144 0.00000 0.00000 0.00000 0.00000 1.94145 A4 1.91704 -0.00000 -0.00000 0.00000 -0.00000 1.91704 A5 1.91546 0.00000 -0.00000 -0.00000 -0.00000 1.91545 A6 1.91052 -0.00000 0.00000 0.00000 0.00000 1.91052 A7 2.04455 0.00000 0.00001 0.00002 0.00002 2.04457 A8 2.14701 -0.00000 -0.00000 -0.00001 -0.00001 2.14700 A9 1.97375 -0.00001 0.00000 -0.00007 -0.00007 1.97368 A10 2.16240 0.00003 0.00000 0.00008 0.00008 2.16247 D1 1.59233 0.00000 0.00009 0.00043 0.00051 1.59284 D2 -2.61386 -0.00000 0.00009 0.00043 0.00052 -2.61334 D3 -0.52713 0.00000 0.00009 0.00045 0.00054 -0.52659 D4 -2.77507 -0.00491 -0.00000 0.00000 0.00000 -2.77507 D5 0.35928 -0.00271 -0.00005 0.00003 -0.00002 0.35925 D6 3.13357 0.00244 -0.00006 0.00003 -0.00003 3.13354 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000529 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-6.637878D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3474 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4387 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0732 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2366 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8383 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7476 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4649 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.1439 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0149 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0874 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8963 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 91.2338 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -149.7629 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -30.2026 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -159.0 -DE/DX = -0.0049 ! ! D5 D(1,2,3,8) 20.5851 -DE/DX = -0.0027 ! ! D6 D(2,3,4,8) 179.5402 -DE/DX = 0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410830 RMS(Int)= 0.00216949 Iteration 2 RMS(Cart)= 0.00001552 RMS(Int)= 0.00216944 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216944 Iteration 1 RMS(Cart)= 0.00146008 RMS(Int)= 0.00077088 Iteration 2 RMS(Cart)= 0.00051887 RMS(Int)= 0.00085462 Iteration 3 RMS(Cart)= 0.00018438 RMS(Int)= 0.00091886 Iteration 4 RMS(Cart)= 0.00006552 RMS(Int)= 0.00094502 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095469 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095817 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095942 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095986 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087829 -0.088862 0.065790 2 8 0 0.969509 0.713771 0.861674 3 6 0 1.349858 0.212487 2.053172 4 8 0 1.744780 0.894406 2.949223 5 1 0 -0.946335 0.171309 0.295269 6 1 0 0.302890 0.137504 -0.975866 7 1 0 0.249746 -1.154633 0.247941 8 1 0 1.243019 -0.885982 2.115296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433532 0.000000 3 C 2.373439 1.347448 0.000000 4 O 3.467923 2.234174 1.193267 0.000000 5 H 1.090801 2.070155 2.892131 3.848174 0.000000 6 H 1.087446 2.037896 3.205750 4.249503 1.782552 7 H 1.093281 2.094197 2.517563 3.705484 1.786329 8 H 2.484017 2.050753 1.105400 2.029035 3.037044 6 7 8 6 H 0.000000 7 H 1.780491 0.000000 8 H 3.389196 2.132084 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.3481466 4.7035936 4.4400811 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6027136305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003490 -0.001490 -0.003402 Rot= 0.999999 0.000103 0.000981 -0.000166 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135096458 A.U. after 9 cycles NFock= 9 Conv=0.21D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002675132 -0.001419187 -0.001459835 2 8 -0.001806196 0.001932899 0.001248268 3 6 -0.005407616 0.000033110 0.001786199 4 8 0.004255761 -0.000482465 -0.001504354 5 1 0.000021333 0.000013357 0.000045765 6 1 -0.000018360 -0.000011834 -0.000017725 7 1 -0.000000121 -0.000025214 0.000008365 8 1 0.000280067 -0.000040666 -0.000106682 ------------------------------------------------------------------- Cartesian Forces: Max 0.005407616 RMS 0.001743979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005326610 RMS 0.001386441 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 203 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00171 0.03921 0.09894 0.10460 0.15368 Eigenvalues --- 0.16120 0.16860 0.19322 0.23494 0.27540 Eigenvalues --- 0.33512 0.34734 0.34808 0.35090 0.36117 Eigenvalues --- 0.40401 0.923051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.72187534D-06 EMin= 1.71095911D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00414112 RMS(Int)= 0.00001425 Iteration 2 RMS(Cart)= 0.00001715 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00005 0.00000 -0.00000 -0.00000 2.70898 R2 2.06131 -0.00001 0.00000 0.00003 0.00003 2.06135 R3 2.05498 0.00001 0.00000 -0.00006 -0.00006 2.05492 R4 2.06600 0.00003 0.00000 0.00011 0.00011 2.06611 R5 2.54631 0.00009 0.00000 0.00033 0.00033 2.54663 R6 2.25495 0.00000 0.00000 -0.00005 -0.00005 2.25490 R7 2.08890 0.00001 0.00000 0.00004 0.00004 2.08894 A1 1.91003 -0.00008 0.00000 0.00022 0.00022 1.91025 A2 1.86882 0.00006 0.00000 -0.00027 -0.00027 1.86854 A3 1.94145 0.00000 0.00000 -0.00003 -0.00003 1.94142 A4 1.91704 0.00002 0.00000 0.00008 0.00008 1.91712 A5 1.91545 0.00000 0.00000 0.00001 0.00001 1.91546 A6 1.91052 -0.00000 0.00000 -0.00001 -0.00001 1.91051 A7 2.04457 -0.00010 0.00000 -0.00100 -0.00100 2.04357 A8 2.14698 0.00010 0.00000 0.00032 0.00031 2.14730 A9 1.97372 -0.00006 0.00000 -0.00013 -0.00014 1.97358 A10 2.16238 0.00000 0.00000 -0.00009 -0.00010 2.16228 D1 1.59284 -0.00004 0.00000 -0.01160 -0.01160 1.58124 D2 -2.61334 -0.00002 0.00000 -0.01154 -0.01154 -2.62488 D3 -0.52659 0.00001 0.00000 -0.01174 -0.01174 -0.53833 D4 -2.75762 -0.00533 0.00000 0.00000 0.00000 -2.75762 D5 0.36887 -0.00267 0.00000 0.00699 0.00699 0.37587 D6 3.12486 0.00294 0.00000 0.00775 0.00775 3.13261 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.008241 0.001800 NO RMS Displacement 0.004143 0.001200 NO Predicted change in Energy=-2.357760D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088800 -0.089168 0.065355 2 8 0 0.973692 0.711825 0.859324 3 6 0 1.347513 0.212843 2.054044 4 8 0 1.744609 0.895460 2.948567 5 1 0 -0.944525 0.170139 0.299630 6 1 0 0.299668 0.139732 -0.976570 7 1 0 0.251798 -1.155369 0.244340 8 1 0 1.239741 -0.885461 2.117810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433531 0.000000 3 C 2.372857 1.347621 0.000000 4 O 3.467579 2.234495 1.193240 0.000000 5 H 1.090819 2.070324 2.886734 3.843748 0.000000 6 H 1.087414 2.037672 3.207483 4.250374 1.782590 7 H 1.093338 2.094219 2.519450 3.707726 1.786398 8 H 2.484213 2.050827 1.105419 2.028973 3.031680 6 7 8 6 H 0.000000 7 H 1.780506 0.000000 8 H 3.392631 2.135128 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.3129444 4.7042568 4.4407184 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6017782920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002645 -0.000840 -0.001952 Rot= 0.999999 0.000805 0.000534 0.001027 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135098800 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002609925 -0.001467720 -0.001427270 2 8 -0.001963413 0.001959168 0.001436531 3 6 -0.004598768 -0.000060723 0.001432204 4 8 0.003955897 -0.000434713 -0.001426905 5 1 0.000002279 0.000003161 -0.000000288 6 1 -0.000000711 -0.000000232 -0.000003011 7 1 -0.000001150 0.000001262 -0.000000647 8 1 -0.000004059 -0.000000202 -0.000010614 ------------------------------------------------------------------- Cartesian Forces: Max 0.004598768 RMS 0.001605172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005152271 RMS 0.001338045 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 203 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-06 DEPred=-2.36D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 8.4853D-01 6.8143D-02 Trust test= 9.94D-01 RLast= 2.27D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00173 0.03908 0.09891 0.10457 0.15370 Eigenvalues --- 0.16109 0.16840 0.19319 0.23496 0.27551 Eigenvalues --- 0.33513 0.34733 0.34808 0.35089 0.36125 Eigenvalues --- 0.40400 0.923071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.73153692D-03 Quartic linear search produced a step of -0.00671. Iteration 1 RMS(Cart)= 0.00022200 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 0.00000 0.00000 -0.00000 -0.00000 2.70898 R2 2.06135 -0.00000 -0.00000 -0.00000 -0.00000 2.06135 R3 2.05492 0.00000 0.00000 0.00001 0.00001 2.05492 R4 2.06611 -0.00000 -0.00000 0.00000 0.00000 2.06611 R5 2.54663 -0.00000 -0.00000 0.00000 0.00000 2.54664 R6 2.25490 -0.00000 0.00000 -0.00000 -0.00000 2.25490 R7 2.08894 -0.00000 -0.00000 0.00000 0.00000 2.08894 A1 1.91025 -0.00000 -0.00000 -0.00003 -0.00003 1.91022 A2 1.86854 0.00000 0.00000 0.00003 0.00003 1.86858 A3 1.94142 0.00000 0.00000 0.00000 0.00000 1.94142 A4 1.91712 -0.00000 -0.00000 0.00000 -0.00000 1.91712 A5 1.91546 0.00000 -0.00000 -0.00000 -0.00000 1.91546 A6 1.91051 -0.00000 0.00000 0.00000 0.00000 1.91052 A7 2.04357 0.00000 0.00001 0.00001 0.00002 2.04359 A8 2.14730 0.00000 -0.00000 -0.00001 -0.00001 2.14729 A9 1.97358 -0.00002 0.00000 -0.00007 -0.00007 1.97351 A10 2.16228 0.00003 0.00000 0.00008 0.00008 2.16236 D1 1.58124 0.00000 0.00008 0.00038 0.00046 1.58171 D2 -2.62488 -0.00000 0.00008 0.00039 0.00046 -2.62442 D3 -0.53833 0.00000 0.00008 0.00041 0.00049 -0.53784 D4 -2.75762 -0.00515 -0.00000 0.00000 0.00000 -2.75762 D5 0.37587 -0.00284 -0.00005 0.00003 -0.00002 0.37585 D6 3.13261 0.00256 -0.00005 0.00003 -0.00002 3.13259 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000468 0.001800 YES RMS Displacement 0.000222 0.001200 YES Predicted change in Energy=-4.947881D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3476 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4491 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0597 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2349 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8429 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.748 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4644 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0877 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0312 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0778 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8893 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 90.5987 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -150.3946 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -30.8441 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -158.0 -DE/DX = -0.0052 ! ! D5 D(1,2,3,8) 21.5357 -DE/DX = -0.0028 ! ! D6 D(2,3,4,8) 179.4855 -DE/DX = 0.0026 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410895 RMS(Int)= 0.00216948 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00216943 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216943 Iteration 1 RMS(Cart)= 0.00146031 RMS(Int)= 0.00077087 Iteration 2 RMS(Cart)= 0.00051894 RMS(Int)= 0.00085461 Iteration 3 RMS(Cart)= 0.00018440 RMS(Int)= 0.00091885 Iteration 4 RMS(Cart)= 0.00006552 RMS(Int)= 0.00094501 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095468 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095816 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095940 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095984 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088340 -0.088792 0.065818 2 8 0 0.977033 0.710323 0.857429 3 6 0 1.350489 0.211984 2.052534 4 8 0 1.734723 0.896431 2.951272 5 1 0 -0.943753 0.174957 0.300561 6 1 0 0.299099 0.137267 -0.976753 7 1 0 0.247388 -1.155265 0.246726 8 1 0 1.247978 -0.886904 2.114914 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433531 0.000000 3 C 2.372873 1.347622 0.000000 4 O 3.465124 2.234481 1.193244 0.000000 5 H 1.090818 2.070300 2.886924 3.836799 0.000000 6 H 1.087417 2.037698 3.207426 4.250497 1.782592 7 H 1.093339 2.094221 2.519354 3.706236 1.786395 8 H 2.486069 2.050808 1.105421 2.028965 3.036958 6 7 8 6 H 0.000000 7 H 1.780509 0.000000 8 H 3.392301 2.136194 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.0897903 4.7067864 4.4460144 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6079977652 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003474 -0.001520 -0.003442 Rot= 0.999999 0.000104 0.000982 -0.000165 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134953773 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002777776 -0.001520833 -0.001509364 2 8 -0.001861119 0.002085527 0.001303179 3 6 -0.005652263 -0.000020037 0.001805783 4 8 0.004451232 -0.000480700 -0.001532176 5 1 0.000020747 0.000012808 0.000045457 6 1 -0.000017479 -0.000011442 -0.000016969 7 1 -0.000000091 -0.000025693 0.000008241 8 1 0.000281197 -0.000039631 -0.000104150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005652263 RMS 0.001820207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005560073 RMS 0.001446968 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 204 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00173 0.03908 0.09891 0.10457 0.15369 Eigenvalues --- 0.16108 0.16839 0.19318 0.23497 0.27550 Eigenvalues --- 0.33513 0.34733 0.34808 0.35089 0.36125 Eigenvalues --- 0.40401 0.923071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.70748292D-06 EMin= 1.73159855D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00391611 RMS(Int)= 0.00001311 Iteration 2 RMS(Cart)= 0.00001577 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00005 0.00000 -0.00000 -0.00000 2.70898 R2 2.06135 -0.00001 0.00000 0.00003 0.00003 2.06138 R3 2.05492 0.00001 0.00000 -0.00006 -0.00006 2.05486 R4 2.06611 0.00003 0.00000 0.00011 0.00011 2.06622 R5 2.54664 0.00009 0.00000 0.00034 0.00034 2.54698 R6 2.25490 0.00000 0.00000 -0.00005 -0.00005 2.25485 R7 2.08894 0.00001 0.00000 0.00004 0.00004 2.08898 A1 1.91022 -0.00008 0.00000 0.00020 0.00020 1.91041 A2 1.86858 0.00006 0.00000 -0.00025 -0.00025 1.86833 A3 1.94142 0.00000 0.00000 -0.00003 -0.00003 1.94139 A4 1.91712 0.00002 0.00000 0.00008 0.00008 1.91720 A5 1.91546 0.00000 0.00000 0.00000 0.00000 1.91546 A6 1.91052 -0.00000 0.00000 -0.00001 -0.00001 1.91051 A7 2.04359 -0.00011 0.00000 -0.00101 -0.00101 2.04258 A8 2.14727 0.00010 0.00000 0.00033 0.00032 2.14759 A9 1.97355 -0.00006 0.00000 -0.00013 -0.00014 1.97341 A10 2.16225 0.00000 0.00000 -0.00010 -0.00010 2.16215 D1 1.58171 -0.00003 0.00000 -0.01107 -0.01107 1.57063 D2 -2.62442 -0.00002 0.00000 -0.01101 -0.01101 -2.63543 D3 -0.53784 0.00001 0.00000 -0.01119 -0.01119 -0.54904 D4 -2.74017 -0.00556 0.00000 0.00000 0.00000 -2.74017 D5 0.38547 -0.00280 0.00000 0.00698 0.00698 0.39245 D6 3.12391 0.00306 0.00000 0.00774 0.00774 3.13165 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.007826 0.001800 NO RMS Displacement 0.003918 0.001200 NO Predicted change in Energy=-2.350420D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089256 -0.089080 0.065406 2 8 0 0.981020 0.708417 0.855191 3 6 0 1.348184 0.212320 2.053377 4 8 0 1.734500 0.897477 2.950642 5 1 0 -0.942005 0.173903 0.304702 6 1 0 0.296057 0.139380 -0.977403 7 1 0 0.249249 -1.155978 0.243308 8 1 0 1.245035 -0.886441 2.117276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433530 0.000000 3 C 2.372292 1.347802 0.000000 4 O 3.464782 2.234813 1.193216 0.000000 5 H 1.090835 2.070451 2.881719 3.832523 0.000000 6 H 1.087388 2.037493 3.209037 4.251278 1.782634 7 H 1.093397 2.094244 2.521160 3.708410 1.786459 8 H 2.486319 2.050886 1.105440 2.028901 3.031979 6 7 8 6 H 0.000000 7 H 1.780527 0.000000 8 H 3.395572 2.139158 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 45.0545103 4.7074295 4.4466452 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6068899486 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002515 -0.000816 -0.001883 Rot= 0.999999 0.000773 0.000518 0.000984 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134956110 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002713216 -0.001568731 -0.001478894 2 8 -0.002019746 0.002108655 0.001495514 3 6 -0.004839993 -0.000110520 0.001456765 4 8 0.004150395 -0.000433005 -0.001458829 5 1 0.000002041 0.000002887 -0.000000349 6 1 -0.000000576 -0.000000195 -0.000002692 7 1 -0.000001069 0.000001147 -0.000000589 8 1 -0.000004268 -0.000000238 -0.000010926 ------------------------------------------------------------------- Cartesian Forces: Max 0.004839993 RMS 0.001681684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005386224 RMS 0.001398799 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 204 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-06 DEPred=-2.35D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-02 DXNew= 8.4853D-01 6.5673D-02 Trust test= 9.94D-01 RLast= 2.19D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00175 0.03897 0.09890 0.10454 0.15371 Eigenvalues --- 0.16098 0.16823 0.19316 0.23499 0.27561 Eigenvalues --- 0.33513 0.34731 0.34808 0.35087 0.36133 Eigenvalues --- 0.40400 0.923091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.74980189D-03 Quartic linear search produced a step of -0.00627. Iteration 1 RMS(Cart)= 0.00020133 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 0.00000 0.00000 -0.00000 -0.00000 2.70898 R2 2.06138 -0.00000 -0.00000 -0.00000 -0.00000 2.06138 R3 2.05486 0.00000 0.00000 0.00000 0.00001 2.05487 R4 2.06622 -0.00000 -0.00000 0.00000 0.00000 2.06622 R5 2.54698 -0.00000 -0.00000 0.00000 0.00000 2.54698 R6 2.25485 -0.00000 0.00000 -0.00000 -0.00000 2.25485 R7 2.08898 -0.00000 -0.00000 0.00000 0.00000 2.08898 A1 1.91041 -0.00000 -0.00000 -0.00003 -0.00003 1.91038 A2 1.86833 0.00000 0.00000 0.00003 0.00003 1.86836 A3 1.94139 0.00000 0.00000 0.00000 0.00000 1.94139 A4 1.91720 -0.00000 -0.00000 0.00000 -0.00000 1.91720 A5 1.91546 0.00000 -0.00000 -0.00000 -0.00000 1.91546 A6 1.91051 -0.00000 0.00000 0.00000 0.00000 1.91051 A7 2.04258 0.00000 0.00001 0.00001 0.00002 2.04260 A8 2.14759 0.00000 -0.00000 -0.00001 -0.00001 2.14758 A9 1.97341 -0.00002 0.00000 -0.00007 -0.00007 1.97334 A10 2.16215 0.00004 0.00000 0.00008 0.00008 2.16223 D1 1.57063 0.00000 0.00007 0.00035 0.00042 1.57105 D2 -2.63543 -0.00000 0.00007 0.00035 0.00042 -2.63501 D3 -0.54904 0.00000 0.00007 0.00037 0.00044 -0.54860 D4 -2.74017 -0.00539 -0.00000 0.00000 0.00000 -2.74017 D5 0.39245 -0.00297 -0.00004 0.00002 -0.00002 0.39243 D6 3.13165 0.00268 -0.00005 0.00003 -0.00002 3.13162 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000415 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-3.658880D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3478 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4585 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0473 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2334 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8476 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.748 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.464 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0311 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0479 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.068 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.882 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 89.9907 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -150.9988 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -31.4574 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -157.0 -DE/DX = -0.0054 ! ! D5 D(1,2,3,8) 22.4859 -DE/DX = -0.003 ! ! D6 D(2,3,4,8) 179.4302 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410962 RMS(Int)= 0.00216947 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00216942 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216942 Iteration 1 RMS(Cart)= 0.00146055 RMS(Int)= 0.00077085 Iteration 2 RMS(Cart)= 0.00051902 RMS(Int)= 0.00085459 Iteration 3 RMS(Cart)= 0.00018443 RMS(Int)= 0.00091883 Iteration 4 RMS(Cart)= 0.00006553 RMS(Int)= 0.00094499 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095466 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095814 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095938 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095982 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088804 -0.088695 0.065872 2 8 0 0.984363 0.706880 0.853299 3 6 0 1.351154 0.211457 2.051879 4 8 0 1.724574 0.898401 2.953234 5 1 0 -0.941203 0.178720 0.305647 6 1 0 0.295479 0.136958 -0.977576 7 1 0 0.244855 -1.155858 0.245679 8 1 0 1.253270 -0.887863 2.114466 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433529 0.000000 3 C 2.372308 1.347803 0.000000 4 O 3.462219 2.234797 1.193220 0.000000 5 H 1.090834 2.070430 2.881892 3.825445 0.000000 6 H 1.087390 2.037517 3.208987 4.251279 1.782635 7 H 1.093398 2.094246 2.521073 3.706805 1.786457 8 H 2.488250 2.050868 1.105443 2.028891 3.037292 6 7 8 6 H 0.000000 7 H 1.780531 0.000000 8 H 3.395342 2.140348 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.8246847 4.7100737 4.4521811 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6134047796 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003455 -0.001549 -0.003482 Rot= 0.999999 0.000104 0.000982 -0.000164 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134804808 A.U. after 9 cycles NFock= 9 Conv=0.22D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002877078 -0.001623331 -0.001556916 2 8 -0.001911636 0.002240777 0.001356790 3 6 -0.005895893 -0.000078761 0.001821401 4 8 0.004644600 -0.000475327 -0.001556605 5 1 0.000020154 0.000012279 0.000045152 6 1 -0.000016620 -0.000011050 -0.000016258 7 1 -0.000000063 -0.000026112 0.000008088 8 1 0.000282380 -0.000038475 -0.000101653 ------------------------------------------------------------------- Cartesian Forces: Max 0.005895893 RMS 0.001895776 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005789694 RMS 0.001506508 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 205 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00175 0.03898 0.09890 0.10454 0.15370 Eigenvalues --- 0.16098 0.16822 0.19316 0.23501 0.27561 Eigenvalues --- 0.33513 0.34731 0.34808 0.35087 0.36133 Eigenvalues --- 0.40401 0.923091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69835023D-06 EMin= 1.74986159D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00371897 RMS(Int)= 0.00001215 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00005 0.00000 -0.00000 -0.00000 2.70897 R2 2.06138 -0.00001 0.00000 0.00003 0.00003 2.06141 R3 2.05487 0.00001 0.00000 -0.00005 -0.00005 2.05482 R4 2.06622 0.00003 0.00000 0.00011 0.00011 2.06633 R5 2.54698 0.00010 0.00000 0.00035 0.00035 2.54733 R6 2.25486 0.00000 0.00000 -0.00006 -0.00006 2.25480 R7 2.08898 0.00001 0.00000 0.00004 0.00004 2.08902 A1 1.91038 -0.00008 0.00000 0.00018 0.00018 1.91056 A2 1.86836 0.00006 0.00000 -0.00023 -0.00023 1.86813 A3 1.94139 0.00000 0.00000 -0.00003 -0.00003 1.94136 A4 1.91720 0.00002 0.00000 0.00009 0.00009 1.91729 A5 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A6 1.91051 -0.00000 0.00000 -0.00001 -0.00001 1.91050 A7 2.04260 -0.00011 0.00000 -0.00102 -0.00102 2.04158 A8 2.14756 0.00010 0.00000 0.00034 0.00033 2.14789 A9 1.97338 -0.00006 0.00000 -0.00014 -0.00014 1.97323 A10 2.16212 0.00001 0.00000 -0.00010 -0.00010 2.16202 D1 1.57105 -0.00003 0.00000 -0.01061 -0.01061 1.56044 D2 -2.63501 -0.00002 0.00000 -0.01054 -0.01054 -2.64555 D3 -0.54860 0.00001 0.00000 -0.01071 -0.01071 -0.55930 D4 -2.72271 -0.00579 0.00000 0.00000 0.00000 -2.72271 D5 0.40205 -0.00293 0.00000 0.00698 0.00698 0.40903 D6 3.12294 0.00317 0.00000 0.00773 0.00773 3.13068 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.007457 0.001800 NO RMS Displacement 0.003721 0.001200 NO Predicted change in Energy=-2.345708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089671 -0.088968 0.065480 2 8 0 0.988175 0.705009 0.851160 3 6 0 1.348884 0.211774 2.052696 4 8 0 1.724306 0.899442 2.952626 5 1 0 -0.939510 0.177769 0.309593 6 1 0 0.292597 0.138972 -0.978178 7 1 0 0.246546 -1.156549 0.242423 8 1 0 1.250629 -0.887450 2.116699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433528 0.000000 3 C 2.371727 1.347991 0.000000 4 O 3.461878 2.235141 1.193191 0.000000 5 H 1.090850 2.070567 2.876858 3.821303 0.000000 6 H 1.087363 2.037327 3.210489 4.251979 1.782680 7 H 1.093457 2.094270 2.522804 3.708918 1.786518 8 H 2.488553 2.050950 1.105461 2.028825 3.032661 6 7 8 6 H 0.000000 7 H 1.780551 0.000000 8 H 3.398475 2.143247 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.7892962 4.7106984 4.4528067 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6121259287 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002398 -0.000795 -0.001823 Rot= 0.999999 0.000744 0.000504 0.000945 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134807141 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002813109 -0.001670529 -0.001528497 2 8 -0.002071782 0.002260686 0.001553140 3 6 -0.005079951 -0.000165571 0.001477182 4 8 0.004342674 -0.000427830 -0.001487215 5 1 0.000001836 0.000002643 -0.000000401 6 1 -0.000000459 -0.000000167 -0.000002418 7 1 -0.000000992 0.000001043 -0.000000536 8 1 -0.000004435 -0.000000275 -0.000011255 ------------------------------------------------------------------- Cartesian Forces: Max 0.005079951 RMS 0.001757425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005616146 RMS 0.001458505 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 205 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.35D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 8.4853D-01 6.3507D-02 Trust test= 9.95D-01 RLast= 2.12D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00177 0.03888 0.09888 0.10452 0.15372 Eigenvalues --- 0.16089 0.16808 0.19313 0.23503 0.27570 Eigenvalues --- 0.33514 0.34730 0.34808 0.35086 0.36140 Eigenvalues --- 0.40400 0.923111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.76602952D-03 Quartic linear search produced a step of -0.00588. Iteration 1 RMS(Cart)= 0.00018356 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 0.00000 -0.00000 -0.00000 2.70897 R2 2.06141 -0.00000 -0.00000 -0.00000 -0.00000 2.06140 R3 2.05482 0.00000 0.00000 0.00000 0.00000 2.05482 R4 2.06633 -0.00000 -0.00000 0.00000 0.00000 2.06633 R5 2.54733 -0.00000 -0.00000 0.00001 0.00000 2.54734 R6 2.25480 -0.00000 0.00000 -0.00000 -0.00000 2.25480 R7 2.08902 -0.00000 -0.00000 0.00000 0.00000 2.08902 A1 1.91056 -0.00000 -0.00000 -0.00002 -0.00002 1.91054 A2 1.86813 0.00000 0.00000 0.00003 0.00003 1.86816 A3 1.94136 0.00000 0.00000 0.00000 0.00000 1.94136 A4 1.91729 -0.00000 -0.00000 0.00000 0.00000 1.91729 A5 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91546 A6 1.91050 -0.00000 0.00000 0.00000 0.00000 1.91050 A7 2.04158 0.00000 0.00001 0.00001 0.00002 2.04160 A8 2.14789 0.00000 -0.00000 -0.00001 -0.00001 2.14788 A9 1.97323 -0.00002 0.00000 -0.00007 -0.00007 1.97316 A10 2.16202 0.00004 0.00000 0.00008 0.00009 2.16210 D1 1.56044 0.00000 0.00006 0.00032 0.00038 1.56082 D2 -2.64555 -0.00000 0.00006 0.00032 0.00038 -2.64517 D3 -0.55930 0.00000 0.00006 0.00034 0.00040 -0.55891 D4 -2.72271 -0.00562 -0.00000 0.00000 0.00000 -2.72271 D5 0.40903 -0.00310 -0.00004 0.00002 -0.00002 0.40901 D6 3.13068 0.00279 -0.00005 0.00002 -0.00002 3.13065 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000369 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-2.687888D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0874 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.348 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.467 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0359 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2319 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8526 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7478 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4636 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9741 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0651 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.058 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8744 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 89.4068 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -151.5787 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -32.0458 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -156.0 -DE/DX = -0.0056 ! ! D5 D(1,2,3,8) 23.4356 -DE/DX = -0.0031 ! ! D6 D(2,3,4,8) 179.3746 -DE/DX = 0.0028 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411031 RMS(Int)= 0.00216946 Iteration 2 RMS(Cart)= 0.00001551 RMS(Int)= 0.00216941 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216941 Iteration 1 RMS(Cart)= 0.00146078 RMS(Int)= 0.00077084 Iteration 2 RMS(Cart)= 0.00051910 RMS(Int)= 0.00085458 Iteration 3 RMS(Cart)= 0.00018446 RMS(Int)= 0.00091881 Iteration 4 RMS(Cart)= 0.00006554 RMS(Int)= 0.00094497 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095464 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095812 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095936 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095980 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089228 -0.088575 0.065950 2 8 0 0.991517 0.703438 0.849271 3 6 0 1.351847 0.210907 2.051211 4 8 0 1.714341 0.900316 2.955107 5 1 0 -0.938680 0.182585 0.310548 6 1 0 0.292012 0.136590 -0.978341 7 1 0 0.242167 -1.156413 0.244782 8 1 0 1.258865 -0.888849 2.113972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433528 0.000000 3 C 2.371742 1.347992 0.000000 4 O 3.459209 2.235124 1.193195 0.000000 5 H 1.090849 2.070548 2.877017 3.814099 0.000000 6 H 1.087365 2.037349 3.210446 4.251860 1.782681 7 H 1.093458 2.094272 2.522725 3.707195 1.786516 8 H 2.490559 2.050931 1.105463 2.028813 3.038011 6 7 8 6 H 0.000000 7 H 1.780554 0.000000 8 H 3.398342 2.144559 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.5531576 4.7134568 4.4585824 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6189373769 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003436 -0.001576 -0.003520 Rot= 0.999999 0.000102 0.000981 -0.000164 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134649677 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002972882 -0.001726467 -0.001602429 2 8 -0.001957705 0.002398334 0.001409024 3 6 -0.006138042 -0.000142944 0.001833052 4 8 0.004835516 -0.000466352 -0.001577632 5 1 0.000019555 0.000011767 0.000044850 6 1 -0.000015781 -0.000010659 -0.000015587 7 1 -0.000000037 -0.000026473 0.000007907 8 1 0.000283612 -0.000037207 -0.000099184 ------------------------------------------------------------------- Cartesian Forces: Max 0.006138042 RMS 0.001970583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006015142 RMS 0.001564973 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 206 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00177 0.03889 0.09888 0.10452 0.15371 Eigenvalues --- 0.16088 0.16807 0.19313 0.23504 0.27570 Eigenvalues --- 0.33514 0.34730 0.34808 0.35086 0.36140 Eigenvalues --- 0.40401 0.923111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69393613D-06 EMin= 1.76608728D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00354611 RMS(Int)= 0.00001134 Iteration 2 RMS(Cart)= 0.00001370 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 -0.00000 -0.00000 2.70897 R2 2.06141 -0.00001 0.00000 0.00003 0.00003 2.06144 R3 2.05482 0.00001 0.00000 -0.00005 -0.00005 2.05477 R4 2.06634 0.00003 0.00000 0.00011 0.00011 2.06645 R5 2.54734 0.00010 0.00000 0.00037 0.00037 2.54771 R6 2.25481 0.00000 0.00000 -0.00006 -0.00006 2.25475 R7 2.08902 0.00001 0.00000 0.00003 0.00003 2.08906 A1 1.91053 -0.00008 0.00000 0.00016 0.00016 1.91070 A2 1.86816 0.00006 0.00000 -0.00021 -0.00021 1.86794 A3 1.94136 0.00000 0.00000 -0.00003 -0.00003 1.94134 A4 1.91729 0.00002 0.00000 0.00009 0.00009 1.91738 A5 1.91546 0.00000 0.00000 -0.00000 -0.00000 1.91545 A6 1.91050 -0.00000 0.00000 -0.00001 -0.00001 1.91049 A7 2.04160 -0.00012 0.00000 -0.00102 -0.00102 2.04058 A8 2.14786 0.00011 0.00000 0.00035 0.00034 2.14820 A9 1.97320 -0.00007 0.00000 -0.00014 -0.00015 1.97306 A10 2.16198 0.00001 0.00000 -0.00010 -0.00010 2.16188 D1 1.56082 -0.00003 0.00000 -0.01019 -0.01019 1.55063 D2 -2.64517 -0.00002 0.00000 -0.01012 -0.01012 -2.65529 D3 -0.55891 0.00001 0.00000 -0.01028 -0.01028 -0.56918 D4 -2.70526 -0.00602 0.00000 0.00000 0.00000 -2.70526 D5 0.41863 -0.00305 0.00000 0.00697 0.00697 0.42560 D6 3.12197 0.00328 0.00000 0.00773 0.00773 3.12970 Item Value Threshold Converged? Maximum Force 0.000290 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.007128 0.001800 NO RMS Displacement 0.003548 0.001200 NO Predicted change in Energy=-2.343352D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090050 -0.088833 0.065575 2 8 0 0.995174 0.701596 0.847220 3 6 0 1.349607 0.211206 2.052004 4 8 0 1.714033 0.901353 2.954518 5 1 0 -0.937038 0.181726 0.314320 6 1 0 0.289271 0.138518 -0.978900 7 1 0 0.243707 -1.157084 0.241669 8 1 0 1.256493 -0.888482 2.116094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433526 0.000000 3 C 2.371162 1.348187 0.000000 4 O 3.458869 2.235478 1.193164 0.000000 5 H 1.090864 2.070674 2.872135 3.810076 0.000000 6 H 1.087339 2.037173 3.211849 4.252487 1.782728 7 H 1.093517 2.094298 2.524389 3.709254 1.786574 8 H 2.490914 2.051018 1.105482 2.028745 3.033696 6 7 8 6 H 0.000000 7 H 1.780575 0.000000 8 H 3.401358 2.147405 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.5176379 4.7140648 4.4592039 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6174889102 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002294 -0.000777 -0.001770 Rot= 0.999999 0.000719 0.000492 0.000912 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134652009 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002909461 -0.001772907 -0.001576022 2 8 -0.002119482 0.002414958 0.001609325 3 6 -0.005318189 -0.000225783 0.001493472 4 8 0.004532394 -0.000419184 -0.001512061 5 1 0.000001660 0.000002424 -0.000000445 6 1 -0.000000357 -0.000000146 -0.000002181 7 1 -0.000000920 0.000000949 -0.000000488 8 1 -0.000004566 -0.000000311 -0.000011599 ------------------------------------------------------------------- Cartesian Forces: Max 0.005318189 RMS 0.001832298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005841724 RMS 0.001517082 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 206 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.34D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1606D-02 Trust test= 9.95D-01 RLast= 2.05D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00178 0.03881 0.09887 0.10450 0.15373 Eigenvalues --- 0.16080 0.16795 0.19311 0.23506 0.27580 Eigenvalues --- 0.33514 0.34729 0.34808 0.35085 0.36147 Eigenvalues --- 0.40400 0.923131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.78051861D-03 Quartic linear search produced a step of -0.00554. Iteration 1 RMS(Cart)= 0.00016833 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 0.00000 -0.00000 -0.00000 2.70897 R2 2.06144 -0.00000 -0.00000 -0.00000 -0.00000 2.06143 R3 2.05477 0.00000 0.00000 0.00000 0.00000 2.05478 R4 2.06645 -0.00000 -0.00000 0.00000 0.00000 2.06645 R5 2.54771 -0.00000 -0.00000 0.00001 0.00000 2.54771 R6 2.25475 -0.00000 0.00000 -0.00000 -0.00000 2.25475 R7 2.08906 -0.00000 -0.00000 0.00000 0.00000 2.08906 A1 1.91070 -0.00000 -0.00000 -0.00002 -0.00002 1.91067 A2 1.86794 0.00000 0.00000 0.00002 0.00002 1.86797 A3 1.94134 0.00000 0.00000 0.00000 0.00000 1.94134 A4 1.91738 -0.00000 -0.00000 0.00000 0.00000 1.91738 A5 1.91545 0.00000 0.00000 -0.00000 -0.00000 1.91545 A6 1.91049 -0.00000 0.00000 -0.00000 0.00000 1.91049 A7 2.04058 0.00000 0.00001 0.00001 0.00002 2.04060 A8 2.14820 0.00000 -0.00000 -0.00001 -0.00001 2.14819 A9 1.97306 -0.00002 0.00000 -0.00008 -0.00008 1.97298 A10 2.16188 0.00004 0.00000 0.00009 0.00009 2.16197 D1 1.55063 0.00000 0.00006 0.00029 0.00034 1.55097 D2 -2.65529 -0.00000 0.00006 0.00029 0.00035 -2.65494 D3 -0.56918 0.00000 0.00006 0.00031 0.00036 -0.56882 D4 -2.70526 -0.00584 -0.00000 0.00000 0.00000 -2.70526 D5 0.42560 -0.00322 -0.00004 0.00002 -0.00002 0.42558 D6 3.12970 0.00291 -0.00004 0.00002 -0.00002 3.12968 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000343 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-1.967593D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3482 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4748 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0253 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2305 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8577 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7473 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4631 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9165 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.0827 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0478 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8665 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 88.8445 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -152.1368 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -32.6118 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -155.0 -DE/DX = -0.0058 ! ! D5 D(1,2,3,8) 24.3852 -DE/DX = -0.0032 ! ! D6 D(2,3,4,8) 179.3187 -DE/DX = 0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411102 RMS(Int)= 0.00216945 Iteration 2 RMS(Cart)= 0.00001550 RMS(Int)= 0.00216940 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216940 Iteration 1 RMS(Cart)= 0.00146103 RMS(Int)= 0.00077083 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00085456 Iteration 3 RMS(Cart)= 0.00018448 RMS(Int)= 0.00091879 Iteration 4 RMS(Cart)= 0.00006555 RMS(Int)= 0.00094495 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095462 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095810 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095934 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095978 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089616 -0.088431 0.066049 2 8 0 0.998513 0.699994 0.845336 3 6 0 1.352564 0.210336 2.050532 4 8 0 1.704029 0.902174 2.956888 5 1 0 -0.936179 0.186541 0.315284 6 1 0 0.288680 0.136173 -0.979053 7 1 0 0.239341 -1.156930 0.244019 8 1 0 1.264733 -0.889856 2.113446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433526 0.000000 3 C 2.371176 1.348189 0.000000 4 O 3.456094 2.235461 1.193168 0.000000 5 H 1.090864 2.070657 2.872281 3.802750 0.000000 6 H 1.087341 2.037192 3.211812 4.252247 1.782730 7 H 1.093518 2.094300 2.524316 3.707409 1.786572 8 H 2.492994 2.050999 1.105484 2.028730 3.039084 6 7 8 6 H 0.000000 7 H 1.780578 0.000000 8 H 3.401318 2.148840 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.2755464 4.7169370 4.4652193 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6245981000 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.41D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003416 -0.001602 -0.003558 Rot= 1.000000 0.000101 0.000981 -0.000165 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134488502 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003065045 -0.001830030 -0.001645851 2 8 -0.001999298 0.002557886 0.001459806 3 6 -0.006378260 -0.000212454 0.001840747 4 8 0.005023641 -0.000453792 -0.001595258 5 1 0.000018949 0.000011269 0.000044547 6 1 -0.000014957 -0.000010266 -0.000014951 7 1 -0.000000011 -0.000026778 0.000007700 8 1 0.000284892 -0.000035834 -0.000096739 ------------------------------------------------------------------- Cartesian Forces: Max 0.006378260 RMS 0.002044529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006236103 RMS 0.001622280 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 207 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00178 0.03882 0.09887 0.10450 0.15372 Eigenvalues --- 0.16079 0.16794 0.19311 0.23507 0.27579 Eigenvalues --- 0.33514 0.34729 0.34808 0.35085 0.36147 Eigenvalues --- 0.40401 0.923131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69381096D-06 EMin= 1.78057443D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339447 RMS(Int)= 0.00001066 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 -0.00000 -0.00000 2.70897 R2 2.06143 -0.00000 0.00000 0.00003 0.00003 2.06146 R3 2.05478 0.00001 0.00000 -0.00005 -0.00005 2.05473 R4 2.06645 0.00003 0.00000 0.00011 0.00011 2.06656 R5 2.54771 0.00011 0.00000 0.00038 0.00038 2.54809 R6 2.25476 0.00000 0.00000 -0.00006 -0.00006 2.25470 R7 2.08906 0.00001 0.00000 0.00003 0.00003 2.08910 A1 1.91067 -0.00008 0.00000 0.00015 0.00015 1.91082 A2 1.86797 0.00005 0.00000 -0.00020 -0.00020 1.86777 A3 1.94134 0.00000 0.00000 -0.00002 -0.00002 1.94131 A4 1.91738 0.00002 0.00000 0.00009 0.00009 1.91747 A5 1.91545 0.00000 0.00000 -0.00001 -0.00001 1.91544 A6 1.91049 -0.00000 0.00000 -0.00001 -0.00001 1.91048 A7 2.04060 -0.00012 0.00000 -0.00103 -0.00103 2.03956 A8 2.14816 0.00011 0.00000 0.00036 0.00035 2.14851 A9 1.97302 -0.00007 0.00000 -0.00014 -0.00015 1.97288 A10 2.16184 0.00001 0.00000 -0.00010 -0.00011 2.16174 D1 1.55097 -0.00003 0.00000 -0.00982 -0.00982 1.54115 D2 -2.65494 -0.00002 0.00000 -0.00975 -0.00975 -2.66469 D3 -0.56882 0.00001 0.00000 -0.00990 -0.00990 -0.57872 D4 -2.68781 -0.00624 0.00000 0.00000 0.00000 -2.68781 D5 0.43520 -0.00317 0.00000 0.00697 0.00697 0.44217 D6 3.12100 0.00339 0.00000 0.00772 0.00772 3.12872 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.006835 0.001800 NO RMS Displacement 0.003397 0.001200 NO Predicted change in Energy=-2.343139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090397 -0.088677 0.065689 2 8 0 1.002030 0.698177 0.843363 3 6 0 1.350351 0.210616 2.051302 4 8 0 1.703684 0.903207 2.956314 5 1 0 -0.934583 0.185763 0.318901 6 1 0 0.286065 0.138026 -0.979575 7 1 0 0.240746 -1.157584 0.241032 8 1 0 1.262606 -0.889528 2.115474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433524 0.000000 3 C 2.370595 1.348392 0.000000 4 O 3.455755 2.235825 1.193136 0.000000 5 H 1.090879 2.070773 2.867535 3.798832 0.000000 6 H 1.087317 2.037027 3.213128 4.252807 1.782779 7 H 1.093578 2.094327 2.525920 3.709421 1.786629 8 H 2.493402 2.051091 1.105502 2.028660 3.035056 6 7 8 6 H 0.000000 7 H 1.780601 0.000000 8 H 3.404237 2.151647 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 44.2398795 4.7175295 4.4658377 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6229813064 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002200 -0.000761 -0.001724 Rot= 0.999999 0.000697 0.000480 0.000882 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134490834 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003002138 -0.001875661 -0.001621419 2 8 -0.002162821 0.002571170 0.001663990 3 6 -0.005554263 -0.000291040 0.001505664 4 8 0.004719225 -0.000407081 -0.001533375 5 1 0.000001506 0.000002226 -0.000000484 6 1 -0.000000270 -0.000000131 -0.000001978 7 1 -0.000000850 0.000000864 -0.000000446 8 1 -0.000004665 -0.000000347 -0.000011952 ------------------------------------------------------------------- Cartesian Forces: Max 0.005554263 RMS 0.001906210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006062660 RMS 0.001574453 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 207 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.34D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 5.9934D-02 Trust test= 9.95D-01 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00179 0.03876 0.09886 0.10448 0.15374 Eigenvalues --- 0.16072 0.16784 0.19309 0.23509 0.27588 Eigenvalues --- 0.33515 0.34728 0.34808 0.35084 0.36155 Eigenvalues --- 0.40400 0.923151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.79352783D-03 Quartic linear search produced a step of -0.00523. Iteration 1 RMS(Cart)= 0.00015530 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 0.00000 -0.00000 -0.00000 2.70897 R2 2.06146 -0.00000 -0.00000 -0.00000 -0.00000 2.06146 R3 2.05473 0.00000 0.00000 0.00000 0.00000 2.05473 R4 2.06656 -0.00000 -0.00000 0.00000 0.00000 2.06656 R5 2.54809 -0.00000 -0.00000 0.00001 0.00000 2.54809 R6 2.25470 -0.00000 0.00000 -0.00000 -0.00000 2.25470 R7 2.08910 -0.00000 -0.00000 0.00000 0.00000 2.08910 A1 1.91082 -0.00000 -0.00000 -0.00002 -0.00002 1.91080 A2 1.86777 0.00000 0.00000 0.00002 0.00002 1.86779 A3 1.94131 0.00000 0.00000 0.00000 0.00000 1.94131 A4 1.91747 -0.00000 -0.00000 0.00000 0.00000 1.91747 A5 1.91544 0.00000 0.00000 -0.00000 -0.00000 1.91544 A6 1.91048 -0.00000 0.00000 -0.00000 -0.00000 1.91048 A7 2.03956 0.00000 0.00001 0.00001 0.00002 2.03958 A8 2.14851 0.00000 -0.00000 -0.00001 -0.00001 2.14850 A9 1.97288 -0.00002 0.00000 -0.00008 -0.00008 1.97280 A10 2.16174 0.00005 0.00000 0.00009 0.00009 2.16183 D1 1.54115 0.00000 0.00005 0.00026 0.00032 1.54147 D2 -2.66469 -0.00000 0.00005 0.00027 0.00032 -2.66437 D3 -0.57872 0.00000 0.00005 0.00028 0.00033 -0.57839 D4 -2.68781 -0.00606 -0.00000 0.00000 0.00000 -2.68781 D5 0.44217 -0.00334 -0.00004 0.00002 -0.00002 0.44216 D6 3.12872 0.00302 -0.00004 0.00002 -0.00002 3.12870 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000327 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-1.443798D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3484 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4821 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0153 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2291 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8629 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7467 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4625 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8584 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1006 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0375 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8584 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 88.3014 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -152.6754 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -33.1581 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -154.0 -DE/DX = -0.0061 ! ! D5 D(1,2,3,8) 25.3347 -DE/DX = -0.0033 ! ! D6 D(2,3,4,8) 179.2627 -DE/DX = 0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411174 RMS(Int)= 0.00216944 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00216938 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216938 Iteration 1 RMS(Cart)= 0.00146127 RMS(Int)= 0.00077081 Iteration 2 RMS(Cart)= 0.00051926 RMS(Int)= 0.00085454 Iteration 3 RMS(Cart)= 0.00018451 RMS(Int)= 0.00091877 Iteration 4 RMS(Cart)= 0.00006556 RMS(Int)= 0.00094492 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095459 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095807 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095931 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095976 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089971 -0.088267 0.066167 2 8 0 1.005365 0.696545 0.841483 3 6 0 1.353303 0.209744 2.049842 4 8 0 1.693643 0.903973 2.958576 5 1 0 -0.933697 0.190578 0.319871 6 1 0 0.285469 0.135716 -0.979718 7 1 0 0.236391 -1.157413 0.243375 8 1 0 1.270852 -0.890876 2.112904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433524 0.000000 3 C 2.370608 1.348394 0.000000 4 O 3.452873 2.235807 1.193140 0.000000 5 H 1.090878 2.070759 2.867670 3.791386 0.000000 6 H 1.087319 2.037045 3.213095 4.252450 1.782780 7 H 1.093579 2.094329 2.525852 3.707453 1.786627 8 H 2.495555 2.051072 1.105504 2.028644 3.040484 6 7 8 6 H 0.000000 7 H 1.780603 0.000000 8 H 3.404288 2.153204 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.9921954 4.7205150 4.4720926 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6303893145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.42D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003395 -0.001626 -0.003595 Rot= 1.000000 0.000098 0.000980 -0.000166 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134321412 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003153434 -0.001933816 -0.001687130 2 8 -0.002036399 0.002719115 0.001509062 3 6 -0.006616103 -0.000287142 0.001844508 4 8 0.005208649 -0.000437676 -0.001609490 5 1 0.000018334 0.000010782 0.000044244 6 1 -0.000014148 -0.000009871 -0.000014346 7 1 0.000000015 -0.000027032 0.000007466 8 1 0.000286218 -0.000034361 -0.000094314 ------------------------------------------------------------------- Cartesian Forces: Max 0.006616103 RMS 0.002117518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006452279 RMS 0.001678352 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 208 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00179 0.03876 0.09886 0.10448 0.15373 Eigenvalues --- 0.16071 0.16783 0.19309 0.23510 0.27588 Eigenvalues --- 0.33515 0.34728 0.34808 0.35084 0.36155 Eigenvalues --- 0.40401 0.923151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69763338D-06 EMin= 1.79358175D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00326144 RMS(Int)= 0.00001007 Iteration 2 RMS(Cart)= 0.00001216 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 -0.00000 -0.00000 2.70897 R2 2.06146 -0.00000 0.00000 0.00003 0.00003 2.06149 R3 2.05474 0.00001 0.00000 -0.00004 -0.00004 2.05469 R4 2.06656 0.00003 0.00000 0.00011 0.00011 2.06668 R5 2.54809 0.00011 0.00000 0.00040 0.00040 2.54849 R6 2.25471 0.00001 0.00000 -0.00006 -0.00006 2.25464 R7 2.08910 0.00001 0.00000 0.00003 0.00003 2.08913 A1 1.91080 -0.00008 0.00000 0.00014 0.00014 1.91094 A2 1.86779 0.00005 0.00000 -0.00019 -0.00019 1.86760 A3 1.94132 0.00000 0.00000 -0.00002 -0.00002 1.94129 A4 1.91747 0.00002 0.00000 0.00009 0.00009 1.91756 A5 1.91544 0.00000 0.00000 -0.00001 -0.00001 1.91543 A6 1.91048 -0.00000 0.00000 -0.00001 -0.00001 1.91047 A7 2.03958 -0.00013 0.00000 -0.00104 -0.00104 2.03854 A8 2.14847 0.00011 0.00000 0.00037 0.00036 2.14883 A9 1.97284 -0.00007 0.00000 -0.00014 -0.00015 1.97269 A10 2.16169 0.00001 0.00000 -0.00010 -0.00011 2.16159 D1 1.54147 -0.00003 0.00000 -0.00949 -0.00949 1.53197 D2 -2.66437 -0.00002 0.00000 -0.00941 -0.00941 -2.67378 D3 -0.57839 0.00001 0.00000 -0.00956 -0.00956 -0.58794 D4 -2.67035 -0.00645 0.00000 0.00000 0.00000 -2.67035 D5 0.45178 -0.00329 0.00000 0.00697 0.00697 0.45875 D6 3.12002 0.00350 0.00000 0.00772 0.00772 3.12775 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.006572 0.001800 NO RMS Displacement 0.003264 0.001200 NO Predicted change in Energy=-2.344898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090715 -0.088501 0.065821 2 8 0 1.008758 0.694749 0.839581 3 6 0 1.351113 0.210005 2.050592 4 8 0 1.693264 0.905004 2.958013 5 1 0 -0.932142 0.189871 0.323348 6 1 0 0.282967 0.137505 -0.980206 7 1 0 0.237676 -1.158050 0.240498 8 1 0 1.268945 -0.890583 2.114853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433523 0.000000 3 C 2.370027 1.348603 0.000000 4 O 3.452534 2.236182 1.193107 0.000000 5 H 1.090893 2.070867 2.863045 3.787562 0.000000 6 H 1.087296 2.036890 3.214332 4.252948 1.782831 7 H 1.093639 2.094358 2.527402 3.709423 1.786681 8 H 2.496015 2.051169 1.105521 2.028571 3.036717 6 7 8 6 H 0.000000 7 H 1.780627 0.000000 8 H 3.407126 2.155982 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.9563721 4.7210933 4.4727089 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6286052626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.42D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002115 -0.000748 -0.001683 Rot= 0.999999 0.000677 0.000470 0.000855 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134323747 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003091017 -0.001978591 -0.001664640 2 8 -0.002201785 0.002729015 0.001717056 3 6 -0.005787736 -0.000361209 0.001513798 4 8 0.004902845 -0.000391546 -0.001551172 5 1 0.000001373 0.000002046 -0.000000517 6 1 -0.000000195 -0.000000121 -0.000001804 7 1 -0.000000783 0.000000786 -0.000000409 8 1 -0.000004736 -0.000000381 -0.000012311 ------------------------------------------------------------------- Cartesian Forces: Max 0.005787736 RMS 0.001979071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006278666 RMS 0.001630542 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 208 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.33D-06 DEPred=-2.34D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8462D-02 Trust test= 9.96D-01 RLast= 1.95D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00181 0.03871 0.09885 0.10446 0.15375 Eigenvalues --- 0.16064 0.16774 0.19308 0.23512 0.27597 Eigenvalues --- 0.33515 0.34727 0.34808 0.35083 0.36162 Eigenvalues --- 0.40400 0.923171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.80527940D-03 Quartic linear search produced a step of -0.00496. Iteration 1 RMS(Cart)= 0.00014416 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 0.00000 -0.00000 -0.00000 2.70897 R2 2.06149 -0.00000 -0.00000 -0.00000 -0.00000 2.06149 R3 2.05469 0.00000 0.00000 0.00000 0.00000 2.05469 R4 2.06668 -0.00000 -0.00000 0.00000 0.00000 2.06668 R5 2.54849 -0.00000 -0.00000 0.00001 0.00000 2.54849 R6 2.25464 -0.00000 0.00000 -0.00000 -0.00000 2.25464 R7 2.08913 -0.00000 -0.00000 0.00000 0.00000 2.08913 A1 1.91094 -0.00000 -0.00000 -0.00002 -0.00002 1.91092 A2 1.86760 0.00000 0.00000 0.00002 0.00002 1.86762 A3 1.94129 0.00000 0.00000 0.00000 0.00000 1.94129 A4 1.91756 -0.00000 -0.00000 0.00000 0.00000 1.91756 A5 1.91543 0.00000 0.00000 -0.00000 -0.00000 1.91542 A6 1.91047 -0.00000 0.00000 -0.00000 -0.00000 1.91047 A7 2.03854 0.00000 0.00001 0.00001 0.00002 2.03856 A8 2.14883 0.00000 -0.00000 -0.00001 -0.00001 2.14882 A9 1.97269 -0.00002 0.00000 -0.00008 -0.00008 1.97261 A10 2.16159 0.00005 0.00000 0.00009 0.00009 2.16168 D1 1.53197 0.00000 0.00005 0.00024 0.00029 1.53226 D2 -2.67378 -0.00000 0.00005 0.00025 0.00029 -2.67349 D3 -0.58794 0.00000 0.00005 0.00026 0.00030 -0.58764 D4 -2.67035 -0.00628 -0.00000 0.00000 0.00000 -2.67035 D5 0.45875 -0.00346 -0.00003 0.00002 -0.00002 0.45873 D6 3.12775 0.00312 -0.00004 0.00002 -0.00002 3.12773 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000314 0.001800 YES RMS Displacement 0.000144 0.001200 YES Predicted change in Energy=-1.074039D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3486 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4889 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.0058 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2278 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8683 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7459 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4619 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7998 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1189 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0271 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8499 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 87.7756 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -153.1965 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -33.6866 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -153.0 -DE/DX = -0.0063 ! ! D5 D(1,2,3,8) 26.2842 -DE/DX = -0.0035 ! ! D6 D(2,3,4,8) 179.2068 -DE/DX = 0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411247 RMS(Int)= 0.00216942 Iteration 2 RMS(Cart)= 0.00001549 RMS(Int)= 0.00216937 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216937 Iteration 1 RMS(Cart)= 0.00146152 RMS(Int)= 0.00077079 Iteration 2 RMS(Cart)= 0.00051935 RMS(Int)= 0.00085452 Iteration 3 RMS(Cart)= 0.00018453 RMS(Int)= 0.00091874 Iteration 4 RMS(Cart)= 0.00006557 RMS(Int)= 0.00094490 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095456 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095804 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095929 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095973 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090296 -0.088083 0.066303 2 8 0 1.012086 0.693088 0.837707 3 6 0 1.354058 0.209132 2.049144 4 8 0 1.683187 0.905712 2.960167 5 1 0 -0.931228 0.194686 0.324323 6 1 0 0.282368 0.135228 -0.980338 7 1 0 0.233332 -1.157861 0.242837 8 1 0 1.277198 -0.891903 2.112359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433523 0.000000 3 C 2.370040 1.348605 0.000000 4 O 3.449548 2.236162 1.193111 0.000000 5 H 1.090892 2.070855 2.863171 3.780000 0.000000 6 H 1.087298 2.036906 3.214303 4.252473 1.782833 7 H 1.093640 2.094359 2.527339 3.707330 1.786680 8 H 2.498241 2.051150 1.105523 2.028553 3.042186 6 7 8 6 H 0.000000 7 H 1.780629 0.000000 8 H 3.407266 2.157662 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.7034547 4.7241918 4.4792031 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6363131298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003373 -0.001650 -0.003631 Rot= 1.000000 0.000096 0.000979 -0.000168 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134148545 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003237927 -0.002037620 -0.001726221 2 8 -0.002069002 0.002881705 0.001556723 3 6 -0.006851139 -0.000366845 0.001844370 4 8 0.005390223 -0.000418044 -0.001620344 5 1 0.000017711 0.000010304 0.000043938 6 1 -0.000013350 -0.000009474 -0.000013767 7 1 0.000000041 -0.000027234 0.000007208 8 1 0.000287590 -0.000032793 -0.000091907 ------------------------------------------------------------------- Cartesian Forces: Max 0.006851139 RMS 0.002189457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006663383 RMS 0.001733111 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 209 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00181 0.03872 0.09885 0.10446 0.15374 Eigenvalues --- 0.16064 0.16774 0.19308 0.23513 0.27597 Eigenvalues --- 0.33515 0.34727 0.34808 0.35083 0.36162 Eigenvalues --- 0.40400 0.923171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.70513418D-06 EMin= 1.80533146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00314474 RMS(Int)= 0.00000957 Iteration 2 RMS(Cart)= 0.00001155 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 -0.00000 -0.00000 2.70897 R2 2.06149 -0.00000 0.00000 0.00003 0.00003 2.06152 R3 2.05470 0.00001 0.00000 -0.00004 -0.00004 2.05465 R4 2.06668 0.00003 0.00000 0.00011 0.00011 2.06679 R5 2.54849 0.00011 0.00000 0.00041 0.00041 2.54890 R6 2.25465 0.00001 0.00000 -0.00007 -0.00007 2.25459 R7 2.08914 0.00001 0.00000 0.00003 0.00003 2.08917 A1 1.91092 -0.00007 0.00000 0.00013 0.00013 1.91105 A2 1.86762 0.00005 0.00000 -0.00018 -0.00018 1.86744 A3 1.94129 0.00000 0.00000 -0.00002 -0.00002 1.94127 A4 1.91756 0.00002 0.00000 0.00009 0.00009 1.91766 A5 1.91542 0.00000 0.00000 -0.00001 -0.00001 1.91541 A6 1.91047 -0.00000 0.00000 -0.00001 -0.00001 1.91046 A7 2.03856 -0.00013 0.00000 -0.00105 -0.00105 2.03751 A8 2.14879 0.00012 0.00000 0.00037 0.00037 2.14915 A9 1.97266 -0.00007 0.00000 -0.00014 -0.00015 1.97251 A10 2.16154 0.00002 0.00000 -0.00010 -0.00011 2.16144 D1 1.53226 -0.00003 0.00000 -0.00920 -0.00920 1.52307 D2 -2.67349 -0.00002 0.00000 -0.00912 -0.00912 -2.68261 D3 -0.58764 0.00001 0.00000 -0.00925 -0.00925 -0.59689 D4 -2.65290 -0.00666 0.00000 0.00000 0.00000 -2.65290 D5 0.46835 -0.00341 0.00000 0.00697 0.00697 0.47532 D6 3.11905 0.00361 0.00000 0.00773 0.00773 3.12678 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006336 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-2.348495D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091007 -0.088306 0.065969 2 8 0 1.015368 0.691309 0.835868 3 6 0 1.351889 0.209376 2.049876 4 8 0 1.682779 0.906743 2.959612 5 1 0 -0.929711 0.194043 0.327676 6 1 0 0.279967 0.136961 -0.980797 7 1 0 0.234507 -1.158484 0.240056 8 1 0 1.275492 -0.891642 2.114241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433523 0.000000 3 C 2.369457 1.348822 0.000000 4 O 3.449208 2.236546 1.193076 0.000000 5 H 1.090907 2.070957 2.858655 3.776259 0.000000 6 H 1.087276 2.036759 3.215469 4.252913 1.782886 7 H 1.093700 2.094390 2.528840 3.709264 1.786733 8 H 2.498754 2.051252 1.105540 2.028478 3.038659 6 7 8 6 H 0.000000 7 H 1.780653 0.000000 8 H 3.410037 2.160422 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.6674719 4.7247568 4.4798179 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6343625938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002038 -0.000737 -0.001647 Rot= 0.999999 0.000659 0.000461 0.000832 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134150884 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003175983 -0.002081497 -0.001705641 2 8 -0.002236370 0.002888186 0.001768448 3 6 -0.006018176 -0.000436140 0.001517923 4 8 0.005082940 -0.000372618 -0.001565479 5 1 0.000001257 0.000001882 -0.000000546 6 1 -0.000000132 -0.000000113 -0.000001653 7 1 -0.000000719 0.000000716 -0.000000377 8 1 -0.000004783 -0.000000415 -0.000012675 ------------------------------------------------------------------- Cartesian Forces: Max 0.006018176 RMS 0.002050791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006489467 RMS 0.001685278 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 209 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-06 DEPred=-2.35D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7166D-02 Trust test= 9.96D-01 RLast= 1.91D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.03867 0.09884 0.10445 0.15376 Eigenvalues --- 0.16057 0.16766 0.19306 0.23515 0.27605 Eigenvalues --- 0.33516 0.34726 0.34808 0.35083 0.36168 Eigenvalues --- 0.40400 0.923191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.81596279D-03 Quartic linear search produced a step of -0.00471. Iteration 1 RMS(Cart)= 0.00013465 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 0.00000 -0.00000 -0.00000 2.70897 R2 2.06152 -0.00000 -0.00000 -0.00000 -0.00000 2.06151 R3 2.05465 0.00000 0.00000 0.00000 0.00000 2.05466 R4 2.06679 -0.00000 -0.00000 0.00000 0.00000 2.06680 R5 2.54890 -0.00000 -0.00000 0.00001 0.00000 2.54891 R6 2.25459 -0.00000 0.00000 -0.00000 -0.00000 2.25459 R7 2.08917 -0.00000 -0.00000 0.00000 0.00000 2.08917 A1 1.91105 -0.00000 -0.00000 -0.00001 -0.00002 1.91104 A2 1.86744 0.00000 0.00000 0.00002 0.00002 1.86746 A3 1.94127 0.00000 0.00000 0.00000 0.00000 1.94127 A4 1.91766 -0.00000 -0.00000 0.00000 0.00000 1.91766 A5 1.91541 0.00000 0.00000 -0.00000 -0.00000 1.91541 A6 1.91046 -0.00000 0.00000 -0.00000 -0.00000 1.91046 A7 2.03751 0.00000 0.00000 0.00001 0.00002 2.03752 A8 2.14915 0.00000 -0.00000 -0.00001 -0.00001 2.14914 A9 1.97251 -0.00002 0.00000 -0.00008 -0.00008 1.97243 A10 2.16144 0.00006 0.00000 0.00010 0.00010 2.16153 D1 1.52307 0.00000 0.00004 0.00022 0.00027 1.52333 D2 -2.68261 -0.00000 0.00004 0.00023 0.00027 -2.68234 D3 -0.59689 0.00000 0.00004 0.00024 0.00028 -0.59661 D4 -2.65290 -0.00649 -0.00000 0.00000 0.00000 -2.65290 D5 0.47532 -0.00358 -0.00003 0.00002 -0.00002 0.47531 D6 3.12678 0.00323 -0.00004 0.00002 -0.00002 3.12676 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000304 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-8.248425D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3488 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.4953 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9967 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2267 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8737 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7449 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4612 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7405 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1374 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0166 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8412 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 87.2653 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -153.7021 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.1993 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -152.0 -DE/DX = -0.0065 ! ! D5 D(1,2,3,8) 27.2339 -DE/DX = -0.0036 ! ! D6 D(2,3,4,8) 179.1511 -DE/DX = 0.0032 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411323 RMS(Int)= 0.00216940 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00216935 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216935 Iteration 1 RMS(Cart)= 0.00146177 RMS(Int)= 0.00077077 Iteration 2 RMS(Cart)= 0.00051943 RMS(Int)= 0.00085449 Iteration 3 RMS(Cart)= 0.00018456 RMS(Int)= 0.00091872 Iteration 4 RMS(Cart)= 0.00006557 RMS(Int)= 0.00094487 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095453 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095801 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095925 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095970 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090595 -0.087880 0.066455 2 8 0 1.018688 0.689620 0.833999 3 6 0 1.354828 0.208502 2.048439 4 8 0 1.672666 0.907391 2.961660 5 1 0 -0.928772 0.198859 0.328654 6 1 0 0.279364 0.134715 -0.980919 7 1 0 0.230173 -1.158276 0.242391 8 1 0 1.283754 -0.892931 2.111821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433523 0.000000 3 C 2.369470 1.348825 0.000000 4 O 3.446117 2.236526 1.193080 0.000000 5 H 1.090906 2.070946 2.858772 3.768582 0.000000 6 H 1.087278 2.036774 3.215443 4.252322 1.782887 7 H 1.093701 2.094392 2.528782 3.707045 1.786732 8 H 2.501052 2.051233 1.105542 2.028457 3.044168 6 7 8 6 H 0.000000 7 H 1.780655 0.000000 8 H 3.410263 2.162223 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.4096787 4.7279678 4.4865512 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6423713341 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.45D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003350 -0.001673 -0.003667 Rot= 1.000000 0.000092 0.000978 -0.000169 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133970046 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003318410 -0.002141242 -0.001763081 2 8 -0.002097112 0.003045336 0.001602719 3 6 -0.007082940 -0.000451389 0.001840372 4 8 0.005568056 -0.000394945 -0.001627842 5 1 0.000017078 0.000009835 0.000043630 6 1 -0.000012564 -0.000009074 -0.000013211 7 1 0.000000065 -0.000027388 0.000006926 8 1 0.000289007 -0.000031133 -0.000089514 ------------------------------------------------------------------- Cartesian Forces: Max 0.007082940 RMS 0.002260252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006869140 RMS 0.001786486 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 210 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00182 0.03868 0.09884 0.10445 0.15375 Eigenvalues --- 0.16057 0.16765 0.19306 0.23516 0.27605 Eigenvalues --- 0.33516 0.34726 0.34808 0.35083 0.36168 Eigenvalues --- 0.40400 0.923191000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.71609454D-06 EMin= 1.81601303D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00304242 RMS(Int)= 0.00000915 Iteration 2 RMS(Cart)= 0.00001106 RMS(Int)= 0.00000272 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000272 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 -0.00000 -0.00000 2.70897 R2 2.06151 -0.00000 0.00000 0.00003 0.00003 2.06154 R3 2.05466 0.00001 0.00000 -0.00004 -0.00004 2.05462 R4 2.06680 0.00003 0.00000 0.00011 0.00011 2.06691 R5 2.54891 0.00012 0.00000 0.00042 0.00042 2.54933 R6 2.25459 0.00001 0.00000 -0.00007 -0.00007 2.25453 R7 2.08917 0.00001 0.00000 0.00003 0.00003 2.08920 A1 1.91104 -0.00007 0.00000 0.00012 0.00012 1.91116 A2 1.86746 0.00005 0.00000 -0.00017 -0.00017 1.86729 A3 1.94127 0.00000 0.00000 -0.00002 -0.00002 1.94125 A4 1.91766 0.00002 0.00000 0.00010 0.00010 1.91775 A5 1.91541 0.00000 0.00000 -0.00002 -0.00002 1.91539 A6 1.91046 -0.00000 0.00000 -0.00001 -0.00001 1.91044 A7 2.03752 -0.00013 0.00000 -0.00106 -0.00106 2.03646 A8 2.14911 0.00012 0.00000 0.00038 0.00037 2.14948 A9 1.97248 -0.00008 0.00000 -0.00014 -0.00015 1.97233 A10 2.16139 0.00002 0.00000 -0.00010 -0.00011 2.16128 D1 1.52333 -0.00003 0.00000 -0.00893 -0.00893 1.51440 D2 -2.68234 -0.00002 0.00000 -0.00885 -0.00885 -2.69119 D3 -0.59661 0.00001 0.00000 -0.00898 -0.00898 -0.60559 D4 -2.63545 -0.00687 0.00000 0.00000 0.00000 -2.63545 D5 0.48493 -0.00352 0.00000 0.00698 0.00698 0.49190 D6 3.11808 0.00371 0.00000 0.00773 0.00773 3.12581 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.006124 0.001800 NO RMS Displacement 0.003045 0.001200 NO Predicted change in Energy=-2.353820D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091275 -0.088094 0.066131 2 8 0 1.021869 0.687854 0.832217 3 6 0 1.352677 0.208727 2.049154 4 8 0 1.672231 0.908423 2.961111 5 1 0 -0.927289 0.198273 0.331895 6 1 0 0.277054 0.136402 -0.981350 7 1 0 0.231250 -1.158887 0.239695 8 1 0 1.282231 -0.892698 2.113648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433523 0.000000 3 C 2.368886 1.349049 0.000000 4 O 3.445776 2.236920 1.193044 0.000000 5 H 1.090921 2.071045 2.854353 3.764915 0.000000 6 H 1.087257 2.036633 3.216543 4.252709 1.782942 7 H 1.093762 2.094424 2.530239 3.708949 1.786783 8 H 2.501618 2.051341 1.105558 2.028381 3.040862 6 7 8 6 H 0.000000 7 H 1.780680 0.000000 8 H 3.412981 2.164976 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.3735389 4.7285202 4.4871652 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6402547464 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001968 -0.000728 -0.001615 Rot= 0.999999 0.000643 0.000453 0.000811 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133972391 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003256928 -0.002184184 -0.001744380 2 8 -0.002266583 0.003048370 0.001818090 3 6 -0.006245156 -0.000515665 0.001518102 4 8 0.005259202 -0.000350349 -0.001576328 5 1 0.000001155 0.000001732 -0.000000570 6 1 -0.000000079 -0.000000109 -0.000001524 7 1 -0.000000659 0.000000653 -0.000000349 8 1 -0.000004808 -0.000000448 -0.000013042 ------------------------------------------------------------------- Cartesian Forces: Max 0.006245156 RMS 0.002121281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006694792 RMS 0.001738590 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 210 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.34D-06 DEPred=-2.35D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6023D-02 Trust test= 9.96D-01 RLast= 1.87D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.03864 0.09883 0.10444 0.15377 Eigenvalues --- 0.16051 0.16759 0.19305 0.23517 0.27613 Eigenvalues --- 0.33516 0.34725 0.34808 0.35082 0.36175 Eigenvalues --- 0.40399 0.923211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.82573838D-03 Quartic linear search produced a step of -0.00449. Iteration 1 RMS(Cart)= 0.00012652 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 0.00000 0.00000 0.00000 2.70897 R2 2.06154 -0.00000 -0.00000 -0.00000 -0.00000 2.06154 R3 2.05462 0.00000 0.00000 0.00000 0.00000 2.05462 R4 2.06691 -0.00000 -0.00000 0.00000 0.00000 2.06691 R5 2.54933 -0.00000 -0.00000 0.00001 0.00000 2.54934 R6 2.25453 -0.00000 0.00000 -0.00000 -0.00000 2.25453 R7 2.08920 -0.00000 -0.00000 0.00000 0.00000 2.08921 A1 1.91116 -0.00000 -0.00000 -0.00001 -0.00001 1.91115 A2 1.86729 0.00000 0.00000 0.00002 0.00002 1.86731 A3 1.94125 0.00000 0.00000 -0.00000 -0.00000 1.94125 A4 1.91775 -0.00000 -0.00000 0.00000 0.00000 1.91775 A5 1.91539 0.00000 0.00000 -0.00000 -0.00000 1.91539 A6 1.91044 -0.00000 0.00000 -0.00000 -0.00000 1.91044 A7 2.03646 0.00000 0.00000 0.00001 0.00001 2.03647 A8 2.14948 0.00001 -0.00000 -0.00001 -0.00001 2.14947 A9 1.97233 -0.00003 0.00000 -0.00009 -0.00009 1.97224 A10 2.16128 0.00006 0.00000 0.00010 0.00010 2.16138 D1 1.51440 0.00000 0.00004 0.00021 0.00025 1.51465 D2 -2.69119 -0.00000 0.00004 0.00021 0.00025 -2.69093 D3 -0.60559 0.00000 0.00004 0.00022 0.00026 -0.60533 D4 -2.63545 -0.00669 -0.00000 0.00000 0.00000 -2.63545 D5 0.49190 -0.00369 -0.00003 0.00002 -0.00001 0.49189 D6 3.12581 0.00333 -0.00003 0.00002 -0.00002 3.12579 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000295 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-6.703437D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0873 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.349 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5015 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9879 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2255 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8792 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7439 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4604 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6806 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1563 -DE/DX = 0.0 ! ! A9 A(2,3,8) 113.0061 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8322 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 86.7689 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -154.1935 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -34.6978 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -151.0 -DE/DX = -0.0067 ! ! D5 D(1,2,3,8) 28.1839 -DE/DX = -0.0037 ! ! D6 D(2,3,4,8) 179.0957 -DE/DX = 0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411399 RMS(Int)= 0.00216938 Iteration 2 RMS(Cart)= 0.00001548 RMS(Int)= 0.00216933 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216933 Iteration 1 RMS(Cart)= 0.00146202 RMS(Int)= 0.00077074 Iteration 2 RMS(Cart)= 0.00051951 RMS(Int)= 0.00085447 Iteration 3 RMS(Cart)= 0.00018458 RMS(Int)= 0.00091869 Iteration 4 RMS(Cart)= 0.00006558 RMS(Int)= 0.00094483 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095450 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095798 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095922 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095966 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090870 -0.087660 0.066621 2 8 0 1.025180 0.686140 0.830355 3 6 0 1.355610 0.207853 2.047728 4 8 0 1.662083 0.909008 2.963053 5 1 0 -0.926323 0.203089 0.332875 6 1 0 0.276449 0.134185 -0.981462 7 1 0 0.226925 -1.158659 0.242029 8 1 0 1.290504 -0.893956 2.111301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433524 0.000000 3 C 2.368898 1.349051 0.000000 4 O 3.442582 2.236898 1.193048 0.000000 5 H 1.090920 2.071035 2.854463 3.757126 0.000000 6 H 1.087259 2.036647 3.216521 4.252002 1.782944 7 H 1.093763 2.094426 2.530185 3.706602 1.786782 8 H 2.503987 2.051322 1.105561 2.028357 3.046412 6 7 8 6 H 0.000000 7 H 1.780681 0.000000 8 H 3.413292 2.166898 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.1112244 4.7318435 4.4941372 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6485653576 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003327 -0.001695 -0.003702 Rot= 1.000000 0.000089 0.000977 -0.000172 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133786067 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003394775 -0.002244483 -0.001797671 2 8 -0.002120744 0.003209685 0.001646986 3 6 -0.007311078 -0.000540583 0.001832569 4 8 0.005741841 -0.000368442 -0.001632016 5 1 0.000016436 0.000009373 0.000043318 6 1 -0.000011788 -0.000008671 -0.000012675 7 1 0.000000087 -0.000027495 0.000006623 8 1 0.000290470 -0.000029384 -0.000087133 ------------------------------------------------------------------- Cartesian Forces: Max 0.007311078 RMS 0.002329812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007069279 RMS 0.001838406 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 211 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00183 0.03865 0.09883 0.10444 0.15375 Eigenvalues --- 0.16050 0.16758 0.19305 0.23518 0.27612 Eigenvalues --- 0.33516 0.34725 0.34808 0.35082 0.36175 Eigenvalues --- 0.40400 0.923211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.73033157D-06 EMin= 1.82578685D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295275 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 0.00000 0.00000 2.70897 R2 2.06154 -0.00000 0.00000 0.00003 0.00003 2.06157 R3 2.05462 0.00001 0.00000 -0.00004 -0.00004 2.05458 R4 2.06691 0.00003 0.00000 0.00011 0.00011 2.06703 R5 2.54934 0.00012 0.00000 0.00044 0.00044 2.54977 R6 2.25453 0.00001 0.00000 -0.00007 -0.00007 2.25446 R7 2.08921 0.00001 0.00000 0.00003 0.00003 2.08923 A1 1.91115 -0.00007 0.00000 0.00012 0.00012 1.91127 A2 1.86731 0.00005 0.00000 -0.00017 -0.00017 1.86714 A3 1.94125 0.00000 0.00000 -0.00002 -0.00002 1.94123 A4 1.91775 0.00002 0.00000 0.00010 0.00010 1.91785 A5 1.91539 0.00000 0.00000 -0.00002 -0.00002 1.91537 A6 1.91044 -0.00000 0.00000 -0.00001 -0.00001 1.91043 A7 2.03647 -0.00014 0.00000 -0.00107 -0.00107 2.03540 A8 2.14944 0.00012 0.00000 0.00039 0.00038 2.14982 A9 1.97230 -0.00008 0.00000 -0.00014 -0.00015 1.97215 A10 2.16123 0.00002 0.00000 -0.00010 -0.00011 2.16112 D1 1.51465 -0.00003 0.00000 -0.00869 -0.00869 1.50596 D2 -2.69093 -0.00002 0.00000 -0.00861 -0.00861 -2.69954 D3 -0.60533 0.00001 0.00000 -0.00874 -0.00874 -0.61407 D4 -2.61799 -0.00707 0.00000 0.00000 0.00000 -2.61799 D5 0.50151 -0.00363 0.00000 0.00698 0.00698 0.50849 D6 3.11711 0.00381 0.00000 0.00774 0.00774 3.12485 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.005933 0.001800 NO RMS Displacement 0.002955 0.001200 NO Predicted change in Energy=-2.360781D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091521 -0.087865 0.066306 2 8 0 1.028270 0.684382 0.828624 3 6 0 1.353474 0.208060 2.048428 4 8 0 1.661624 0.910043 2.962507 5 1 0 -0.924872 0.202553 0.336015 6 1 0 0.274220 0.135832 -0.981868 7 1 0 0.227911 -1.159259 0.239405 8 1 0 1.289148 -0.893747 2.113084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433524 0.000000 3 C 2.368313 1.349283 0.000000 4 O 3.442240 2.237301 1.193011 0.000000 5 H 1.090935 2.071131 2.850132 3.753526 0.000000 6 H 1.087239 2.036512 3.217562 4.252339 1.783000 7 H 1.093824 2.094461 2.531604 3.708480 1.786833 8 H 2.504607 2.051436 1.105576 2.028279 3.043309 6 7 8 6 H 0.000000 7 H 1.780706 0.000000 8 H 3.415969 2.169653 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 43.0749352 4.7323837 4.4947509 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6462828093 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001904 -0.000721 -0.001586 Rot= 0.999999 0.000630 0.000446 0.000792 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133788419 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003333754 -0.002286455 -0.001780819 2 8 -0.002292440 0.003209250 0.001865913 3 6 -0.006468250 -0.000599602 0.001514402 4 8 0.005431325 -0.000324800 -0.001583761 5 1 0.000001066 0.000001598 -0.000000589 6 1 -0.000000037 -0.000000107 -0.000001413 7 1 -0.000000604 0.000000597 -0.000000324 8 1 -0.000004815 -0.000000480 -0.000013409 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468250 RMS 0.002190451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006894380 RMS 0.001790411 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 211 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-06 DEPred=-2.36D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.5016D-02 Trust test= 9.96D-01 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.03862 0.09883 0.10443 0.15378 Eigenvalues --- 0.16045 0.16752 0.19304 0.23519 0.27620 Eigenvalues --- 0.33517 0.34724 0.34808 0.35081 0.36181 Eigenvalues --- 0.40399 0.923231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.83474070D-03 Quartic linear search produced a step of -0.00430. Iteration 1 RMS(Cart)= 0.00011954 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 -0.00000 0.00000 0.00000 2.70897 R2 2.06157 -0.00000 -0.00000 -0.00000 -0.00000 2.06157 R3 2.05458 0.00000 0.00000 0.00000 0.00000 2.05459 R4 2.06703 -0.00000 -0.00000 0.00000 0.00000 2.06703 R5 2.54977 -0.00000 -0.00000 0.00001 0.00000 2.54978 R6 2.25446 -0.00000 0.00000 -0.00000 -0.00000 2.25446 R7 2.08923 -0.00000 -0.00000 0.00000 0.00000 2.08924 A1 1.91127 -0.00000 -0.00000 -0.00001 -0.00001 1.91125 A2 1.86714 0.00000 0.00000 0.00001 0.00002 1.86716 A3 1.94123 0.00000 0.00000 -0.00000 -0.00000 1.94123 A4 1.91785 -0.00000 -0.00000 0.00000 0.00000 1.91785 A5 1.91537 0.00000 0.00000 -0.00000 -0.00000 1.91537 A6 1.91043 -0.00000 0.00000 -0.00000 -0.00000 1.91043 A7 2.03540 0.00000 0.00000 0.00001 0.00001 2.03542 A8 2.14982 0.00001 -0.00000 -0.00001 -0.00001 2.14980 A9 1.97215 -0.00003 0.00000 -0.00009 -0.00009 1.97206 A10 2.16112 0.00006 0.00000 0.00010 0.00010 2.16122 D1 1.50596 0.00000 0.00004 0.00019 0.00023 1.50619 D2 -2.69954 -0.00000 0.00004 0.00020 0.00023 -2.69931 D3 -0.61407 0.00000 0.00004 0.00021 0.00024 -0.61383 D4 -2.61799 -0.00689 -0.00000 0.00000 0.00000 -2.61799 D5 0.50849 -0.00380 -0.00003 0.00002 -0.00001 0.50848 D6 3.12485 0.00343 -0.00003 0.00002 -0.00002 3.12484 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000287 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-5.905994D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3493 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5075 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9794 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2245 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8847 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7428 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4595 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6201 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1754 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9957 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8229 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 86.2851 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -154.6724 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -35.1835 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -150.0 -DE/DX = -0.0069 ! ! D5 D(1,2,3,8) 29.1344 -DE/DX = -0.0038 ! ! D6 D(2,3,4,8) 179.0409 -DE/DX = 0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411478 RMS(Int)= 0.00216936 Iteration 2 RMS(Cart)= 0.00001547 RMS(Int)= 0.00216931 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216931 Iteration 1 RMS(Cart)= 0.00146228 RMS(Int)= 0.00077072 Iteration 2 RMS(Cart)= 0.00051959 RMS(Int)= 0.00085444 Iteration 3 RMS(Cart)= 0.00018461 RMS(Int)= 0.00091865 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00094480 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095446 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095794 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095918 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095962 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091123 -0.087423 0.066801 2 8 0 1.031571 0.682643 0.826769 3 6 0 1.356402 0.207186 2.047013 4 8 0 1.651442 0.910564 2.964344 5 1 0 -0.923880 0.207370 0.336995 6 1 0 0.273613 0.133644 -0.981969 7 1 0 0.223595 -1.159011 0.241739 8 1 0 1.297432 -0.894973 2.110808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433525 0.000000 3 C 2.368325 1.349285 0.000000 4 O 3.438943 2.237279 1.193015 0.000000 5 H 1.090935 2.071123 2.850236 3.745627 0.000000 6 H 1.087241 2.036525 3.217542 4.251518 1.783001 7 H 1.093825 2.094462 2.531553 3.706004 1.786832 8 H 2.507047 2.051417 1.105578 2.028253 3.048901 6 7 8 6 H 0.000000 7 H 1.780707 0.000000 8 H 3.416362 2.171695 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.8084505 4.7358189 4.5019611 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6548962888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003304 -0.001716 -0.003736 Rot= 1.000000 0.000084 0.000976 -0.000174 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133596767 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003466923 -0.002347142 -0.001829957 2 8 -0.002139922 0.003374423 0.001689456 3 6 -0.007535126 -0.000634223 0.001821023 4 8 0.005911277 -0.000338608 -0.001632906 5 1 0.000015784 0.000008920 0.000043004 6 1 -0.000011022 -0.000008266 -0.000012157 7 1 0.000000106 -0.000027555 0.000006300 8 1 0.000291978 -0.000027549 -0.000084764 ------------------------------------------------------------------- Cartesian Forces: Max 0.007535126 RMS 0.002398045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007263536 RMS 0.001888802 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 212 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00183 0.03862 0.09883 0.10443 0.15376 Eigenvalues --- 0.16044 0.16752 0.19304 0.23520 0.27620 Eigenvalues --- 0.33517 0.34724 0.34808 0.35081 0.36181 Eigenvalues --- 0.40399 0.923231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.74769283D-06 EMin= 1.83478745D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00287417 RMS(Int)= 0.00000846 Iteration 2 RMS(Cart)= 0.00001026 RMS(Int)= 0.00000273 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000273 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 0.00000 0.00000 2.70897 R2 2.06157 -0.00000 0.00000 0.00003 0.00003 2.06159 R3 2.05459 0.00001 0.00000 -0.00004 -0.00004 2.05455 R4 2.06703 0.00003 0.00000 0.00011 0.00011 2.06714 R5 2.54978 0.00012 0.00000 0.00045 0.00045 2.55023 R6 2.25447 0.00001 0.00000 -0.00007 -0.00007 2.25440 R7 2.08924 0.00001 0.00000 0.00003 0.00003 2.08927 A1 1.91125 -0.00007 0.00000 0.00012 0.00012 1.91137 A2 1.86716 0.00004 0.00000 -0.00016 -0.00016 1.86700 A3 1.94123 0.00000 0.00000 -0.00002 -0.00002 1.94122 A4 1.91785 0.00002 0.00000 0.00010 0.00010 1.91795 A5 1.91537 0.00000 0.00000 -0.00002 -0.00002 1.91535 A6 1.91043 -0.00000 0.00000 -0.00002 -0.00002 1.91041 A7 2.03542 -0.00014 0.00000 -0.00108 -0.00108 2.03434 A8 2.14977 0.00013 0.00000 0.00039 0.00038 2.15015 A9 1.97211 -0.00008 0.00000 -0.00014 -0.00015 1.97196 A10 2.16106 0.00003 0.00000 -0.00010 -0.00011 2.16095 D1 1.50619 -0.00003 0.00000 -0.00848 -0.00848 1.49771 D2 -2.69931 -0.00002 0.00000 -0.00839 -0.00839 -2.70770 D3 -0.61383 0.00001 0.00000 -0.00852 -0.00852 -0.62235 D4 -2.60054 -0.00726 0.00000 0.00000 0.00000 -2.60054 D5 0.51810 -0.00374 0.00000 0.00699 0.00699 0.52509 D6 3.11616 0.00391 0.00000 0.00775 0.00775 3.12391 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.005759 0.001800 NO RMS Displacement 0.002876 0.001200 NO Predicted change in Energy=-2.369303D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091747 -0.087620 0.066494 2 8 0 1.034578 0.680891 0.825084 3 6 0 1.354279 0.207376 2.047700 4 8 0 1.650961 0.911602 2.963799 5 1 0 -0.922457 0.206878 0.340043 6 1 0 0.271458 0.135258 -0.982354 7 1 0 0.224499 -1.159601 0.239178 8 1 0 1.296231 -0.894785 2.112556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433527 0.000000 3 C 2.367738 1.349524 0.000000 4 O 3.438600 2.237690 1.192976 0.000000 5 H 1.090949 2.071217 2.845983 3.742086 0.000000 6 H 1.087222 2.036394 3.218528 4.251806 1.783058 7 H 1.093886 2.094499 2.532938 3.707861 1.786883 8 H 2.507721 2.051536 1.105592 2.028172 3.045988 6 7 8 6 H 0.000000 7 H 1.780732 0.000000 8 H 3.419007 2.174461 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.7720244 4.7363474 4.5025748 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6524475033 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001845 -0.000716 -0.001561 Rot= 0.999999 0.000617 0.000439 0.000776 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133599128 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003406367 -0.002388112 -0.001814921 2 8 -0.002313966 0.003370503 0.001911844 3 6 -0.006687031 -0.000687755 0.001506904 4 8 0.005599009 -0.000296041 -0.001587826 5 1 0.000000988 0.000001478 -0.000000603 6 1 -0.000000006 -0.000000106 -0.000001319 7 1 -0.000000556 0.000000547 -0.000000302 8 1 -0.000004805 -0.000000512 -0.000013776 ------------------------------------------------------------------- Cartesian Forces: Max 0.006687031 RMS 0.002258210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007087970 RMS 0.001840673 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 212 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.36D-06 DEPred=-2.37D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 8.4853D-01 5.4127D-02 Trust test= 9.97D-01 RLast= 1.80D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.03859 0.09882 0.10442 0.15378 Eigenvalues --- 0.16039 0.16747 0.19304 0.23521 0.27628 Eigenvalues --- 0.33518 0.34723 0.34808 0.35081 0.36188 Eigenvalues --- 0.40398 0.923251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.84308115D-03 Quartic linear search produced a step of -0.00412. Iteration 1 RMS(Cart)= 0.00011351 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 0.00000 -0.00000 0.00000 0.00000 2.70897 R2 2.06159 -0.00000 -0.00000 -0.00000 -0.00000 2.06159 R3 2.05455 0.00000 0.00000 0.00000 0.00000 2.05455 R4 2.06714 -0.00000 -0.00000 0.00000 0.00000 2.06715 R5 2.55023 0.00000 -0.00000 0.00001 0.00000 2.55024 R6 2.25440 -0.00000 0.00000 -0.00000 -0.00000 2.25440 R7 2.08927 -0.00000 -0.00000 0.00000 0.00000 2.08927 A1 1.91137 -0.00000 -0.00000 -0.00001 -0.00001 1.91136 A2 1.86700 0.00000 0.00000 0.00001 0.00001 1.86701 A3 1.94122 0.00000 0.00000 -0.00000 -0.00000 1.94122 A4 1.91795 -0.00000 -0.00000 0.00000 0.00000 1.91795 A5 1.91535 0.00000 0.00000 -0.00000 -0.00000 1.91535 A6 1.91041 -0.00000 0.00000 -0.00000 -0.00000 1.91041 A7 2.03434 0.00000 0.00000 0.00001 0.00001 2.03435 A8 2.15015 0.00001 -0.00000 -0.00001 -0.00002 2.15014 A9 1.97196 -0.00003 0.00000 -0.00009 -0.00009 1.97187 A10 2.16095 0.00007 0.00000 0.00010 0.00011 2.16105 D1 1.49771 0.00000 0.00003 0.00018 0.00022 1.49793 D2 -2.70770 -0.00000 0.00003 0.00019 0.00022 -2.70748 D3 -0.62235 0.00000 0.00004 0.00019 0.00023 -0.62212 D4 -2.60054 -0.00709 -0.00000 0.00000 0.00000 -2.60054 D5 0.52509 -0.00391 -0.00003 0.00002 -0.00001 0.52508 D6 3.12391 0.00352 -0.00003 0.00002 -0.00002 3.12389 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000281 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-5.696811D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3495 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5134 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.971 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2236 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8903 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7416 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4585 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.559 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.1947 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9853 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8133 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 85.8126 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -155.1398 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -35.6579 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -149.0 -DE/DX = -0.0071 ! ! D5 D(1,2,3,8) 30.0854 -DE/DX = -0.0039 ! ! D6 D(2,3,4,8) 178.9866 -DE/DX = 0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411557 RMS(Int)= 0.00216933 Iteration 2 RMS(Cart)= 0.00001547 RMS(Int)= 0.00216928 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216928 Iteration 1 RMS(Cart)= 0.00146253 RMS(Int)= 0.00077069 Iteration 2 RMS(Cart)= 0.00051966 RMS(Int)= 0.00085440 Iteration 3 RMS(Cart)= 0.00018463 RMS(Int)= 0.00091861 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00094476 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095442 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095790 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095914 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095958 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091355 -0.087170 0.066993 2 8 0 1.037868 0.679127 0.823236 3 6 0 1.357201 0.206503 2.046295 4 8 0 1.640746 0.912058 2.965532 5 1 0 -0.921441 0.211696 0.341024 6 1 0 0.270850 0.133097 -0.982444 7 1 0 0.220192 -1.159333 0.241513 8 1 0 1.304526 -0.895977 2.110350 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433527 0.000000 3 C 2.367751 1.349526 0.000000 4 O 3.435200 2.237667 1.192981 0.000000 5 H 1.090949 2.071210 2.846082 3.734080 0.000000 6 H 1.087224 2.036406 3.218511 4.250872 1.783060 7 H 1.093887 2.094500 2.532891 3.705255 1.786882 8 H 2.510231 2.051518 1.105595 2.028145 3.051620 6 7 8 6 H 0.000000 7 H 1.780733 0.000000 8 H 3.419482 2.176624 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.5017160 4.7398942 4.5100229 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6613648524 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003280 -0.001737 -0.003770 Rot= 1.000000 0.000080 0.000975 -0.000177 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133402312 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003534763 -0.002449019 -0.001859904 2 8 -0.002154680 0.003539219 0.001730068 3 6 -0.007754657 -0.000732094 0.001805806 4 8 0.006076064 -0.000305523 -0.001630557 5 1 0.000015122 0.000008475 0.000042685 6 1 -0.000010265 -0.000007859 -0.000011655 7 1 0.000000121 -0.000027570 0.000005959 8 1 0.000293533 -0.000025629 -0.000082403 ------------------------------------------------------------------- Cartesian Forces: Max 0.007754657 RMS 0.002464856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007451646 RMS 0.001937603 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 213 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00184 0.03860 0.09882 0.10442 0.15377 Eigenvalues --- 0.16039 0.16746 0.19304 0.23522 0.27628 Eigenvalues --- 0.33518 0.34723 0.34808 0.35081 0.36188 Eigenvalues --- 0.40398 0.923251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.76805122D-06 EMin= 1.84312621D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00280535 RMS(Int)= 0.00000819 Iteration 2 RMS(Cart)= 0.00000994 RMS(Int)= 0.00000274 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000274 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70897 -0.00005 0.00000 0.00001 0.00001 2.70898 R2 2.06159 -0.00000 0.00000 0.00003 0.00003 2.06162 R3 2.05456 0.00001 0.00000 -0.00003 -0.00003 2.05452 R4 2.06715 0.00003 0.00000 0.00011 0.00011 2.06726 R5 2.55024 0.00013 0.00000 0.00046 0.00046 2.55070 R6 2.25441 0.00001 0.00000 -0.00007 -0.00007 2.25433 R7 2.08927 0.00001 0.00000 0.00002 0.00002 2.08930 A1 1.91136 -0.00007 0.00000 0.00011 0.00011 1.91147 A2 1.86701 0.00004 0.00000 -0.00016 -0.00016 1.86685 A3 1.94122 0.00000 0.00000 -0.00002 -0.00002 1.94120 A4 1.91795 0.00002 0.00000 0.00010 0.00010 1.91805 A5 1.91535 0.00000 0.00000 -0.00002 -0.00002 1.91533 A6 1.91041 -0.00000 0.00000 -0.00002 -0.00002 1.91039 A7 2.03435 -0.00014 0.00000 -0.00109 -0.00109 2.03326 A8 2.15010 0.00013 0.00000 0.00040 0.00039 2.15049 A9 1.97193 -0.00008 0.00000 -0.00014 -0.00015 1.97178 A10 2.16089 0.00003 0.00000 -0.00010 -0.00011 2.16078 D1 1.49793 -0.00003 0.00000 -0.00828 -0.00828 1.48965 D2 -2.70748 -0.00002 0.00000 -0.00820 -0.00820 -2.71568 D3 -0.62212 0.00001 0.00000 -0.00833 -0.00833 -0.63045 D4 -2.58309 -0.00745 0.00000 0.00000 0.00000 -2.58309 D5 0.53469 -0.00384 0.00000 0.00700 0.00700 0.54170 D6 3.11521 0.00400 0.00000 0.00776 0.00776 3.12297 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.005602 0.001800 NO RMS Displacement 0.002808 0.001200 NO Predicted change in Energy=-2.379323D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091955 -0.087361 0.066693 2 8 0 1.040800 0.677379 0.821594 3 6 0 1.355090 0.206674 2.046969 4 8 0 1.640246 0.913101 2.964986 5 1 0 -0.920045 0.211244 0.343989 6 1 0 0.268762 0.134684 -0.982808 7 1 0 0.221020 -1.159914 0.239007 8 1 0 1.303469 -0.895808 2.112071 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433530 0.000000 3 C 2.367163 1.349772 0.000000 4 O 3.434855 2.238086 1.192941 0.000000 5 H 1.090964 2.071304 2.841901 3.730592 0.000000 6 H 1.087206 2.036278 3.219447 4.251115 1.783118 7 H 1.093947 2.094539 2.534247 3.707096 1.786932 8 H 2.510961 2.051643 1.105608 2.028062 3.048884 6 7 8 6 H 0.000000 7 H 1.780757 0.000000 8 H 3.422106 2.179408 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.4651696 4.7404110 4.5106367 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6587492057 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001791 -0.000713 -0.001539 Rot= 0.999999 0.000606 0.000433 0.000761 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133404683 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003474674 -0.002488927 -0.001846593 2 8 -0.002331186 0.003531793 0.001955885 3 6 -0.006901037 -0.000779850 0.001495794 4 8 0.005761893 -0.000264253 -0.001588719 5 1 0.000000901 0.000001367 -0.000000619 6 1 0.000000019 -0.000000096 -0.000001304 7 1 -0.000000517 0.000000468 -0.000000281 8 1 -0.000004747 -0.000000502 -0.000014164 ------------------------------------------------------------------- Cartesian Forces: Max 0.006901037 RMS 0.002324461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007275276 RMS 0.001889301 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 213 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.37D-06 DEPred=-2.38D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3342D-02 Trust test= 9.97D-01 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00185 0.03857 0.09882 0.10441 0.15379 Eigenvalues --- 0.16034 0.16742 0.19303 0.23523 0.27635 Eigenvalues --- 0.33519 0.34722 0.34808 0.35080 0.36194 Eigenvalues --- 0.40397 0.923271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.85125562D-03 Quartic linear search produced a step of -0.00402. Iteration 1 RMS(Cart)= 0.00011363 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 0.00000 -0.00000 0.00000 0.00000 2.70898 R2 2.06162 -0.00000 -0.00000 -0.00000 -0.00000 2.06162 R3 2.05452 0.00000 0.00000 0.00000 0.00000 2.05452 R4 2.06726 -0.00000 -0.00000 0.00000 0.00000 2.06726 R5 2.55070 0.00000 -0.00000 0.00001 0.00001 2.55070 R6 2.25433 -0.00000 0.00000 -0.00000 -0.00000 2.25433 R7 2.08930 -0.00000 -0.00000 0.00000 0.00000 2.08930 A1 1.91147 -0.00000 -0.00000 -0.00001 -0.00001 1.91146 A2 1.86685 0.00000 0.00000 0.00001 0.00001 1.86686 A3 1.94120 0.00000 0.00000 -0.00000 -0.00000 1.94120 A4 1.91805 -0.00000 -0.00000 0.00000 0.00000 1.91805 A5 1.91533 0.00000 0.00000 -0.00000 -0.00000 1.91533 A6 1.91039 -0.00000 0.00000 -0.00000 -0.00000 1.91039 A7 2.03326 0.00000 0.00000 0.00001 0.00001 2.03327 A8 2.15049 0.00001 -0.00000 -0.00001 -0.00002 2.15048 A9 1.97178 -0.00003 0.00000 -0.00009 -0.00009 1.97169 A10 2.16078 0.00007 0.00000 0.00011 0.00011 2.16089 D1 1.48965 0.00000 0.00003 0.00018 0.00022 1.48986 D2 -2.71568 -0.00000 0.00003 0.00019 0.00022 -2.71546 D3 -0.63045 0.00000 0.00003 0.00019 0.00023 -0.63022 D4 -2.58309 -0.00728 -0.00000 0.00000 0.00000 -2.58309 D5 0.54170 -0.00401 -0.00003 0.00002 -0.00001 0.54169 D6 3.12297 0.00362 -0.00003 0.00002 -0.00001 3.12296 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-7.293509D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3498 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5192 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9626 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2227 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.896 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7404 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4574 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4973 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2141 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9749 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.8035 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 85.3504 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -155.5969 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -36.122 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -148.0 -DE/DX = -0.0073 ! ! D5 D(1,2,3,8) 31.0371 -DE/DX = -0.004 ! ! D6 D(2,3,4,8) 178.9331 -DE/DX = 0.0036 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411638 RMS(Int)= 0.00216930 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00216925 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216925 Iteration 1 RMS(Cart)= 0.00146279 RMS(Int)= 0.00077066 Iteration 2 RMS(Cart)= 0.00051974 RMS(Int)= 0.00085437 Iteration 3 RMS(Cart)= 0.00018465 RMS(Int)= 0.00091857 Iteration 4 RMS(Cart)= 0.00006560 RMS(Int)= 0.00094471 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095437 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095785 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095909 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095953 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091568 -0.086902 0.067197 2 8 0 1.044074 0.675594 0.819756 3 6 0 1.358006 0.205802 2.045575 4 8 0 1.629999 0.913487 2.966618 5 1 0 -0.919005 0.216066 0.344963 6 1 0 0.268156 0.132544 -0.982888 7 1 0 0.216717 -1.159624 0.241348 8 1 0 1.311782 -0.896966 2.109931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433531 0.000000 3 C 2.367175 1.349775 0.000000 4 O 3.431354 2.238062 1.192945 0.000000 5 H 1.090963 2.071297 2.842000 3.722484 0.000000 6 H 1.087207 2.036290 3.219430 4.250069 1.783120 7 H 1.093948 2.094541 2.534199 3.704356 1.786931 8 H 2.513540 2.051625 1.105611 2.028032 3.054564 6 7 8 6 H 0.000000 7 H 1.780758 0.000000 8 H 3.422656 2.181687 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.1913835 4.7440690 4.5183220 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6679720638 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003254 -0.001755 -0.003802 Rot= 1.000000 0.000074 0.000973 -0.000181 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133202875 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003598278 -0.002549960 -0.001887552 2 8 -0.002165144 0.003703685 0.001768784 3 6 -0.007969240 -0.000834083 0.001786915 4 8 0.006235933 -0.000269114 -0.001624908 5 1 0.000014495 0.000008066 0.000042395 6 1 -0.000009559 -0.000007456 -0.000011148 7 1 0.000000128 -0.000027480 0.000005573 8 1 0.000295110 -0.000023658 -0.000080058 ------------------------------------------------------------------- Cartesian Forces: Max 0.007969240 RMS 0.002530158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007633357 RMS 0.001984745 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 214 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00185 0.03857 0.09882 0.10441 0.15378 Eigenvalues --- 0.16033 0.16741 0.19303 0.23524 0.27635 Eigenvalues --- 0.33518 0.34722 0.34808 0.35080 0.36194 Eigenvalues --- 0.40398 0.923271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.79157806D-06 EMin= 1.85129896D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00274681 RMS(Int)= 0.00000795 Iteration 2 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70898 -0.00005 0.00000 0.00001 0.00001 2.70899 R2 2.06162 -0.00000 0.00000 0.00003 0.00003 2.06165 R3 2.05452 0.00001 0.00000 -0.00003 -0.00003 2.05449 R4 2.06726 0.00003 0.00000 0.00011 0.00011 2.06738 R5 2.55070 0.00013 0.00000 0.00048 0.00048 2.55118 R6 2.25434 0.00001 0.00000 -0.00008 -0.00008 2.25426 R7 2.08930 0.00001 0.00000 0.00002 0.00002 2.08932 A1 1.91146 -0.00007 0.00000 0.00011 0.00011 1.91157 A2 1.86686 0.00004 0.00000 -0.00016 -0.00016 1.86670 A3 1.94120 0.00000 0.00000 -0.00001 -0.00001 1.94119 A4 1.91805 0.00002 0.00000 0.00010 0.00010 1.91815 A5 1.91533 0.00000 0.00000 -0.00002 -0.00002 1.91531 A6 1.91039 -0.00000 0.00000 -0.00002 -0.00002 1.91037 A7 2.03327 -0.00015 0.00000 -0.00110 -0.00110 2.03217 A8 2.15044 0.00013 0.00000 0.00040 0.00039 2.15083 A9 1.97175 -0.00008 0.00000 -0.00014 -0.00014 1.97161 A10 2.16071 0.00004 0.00000 -0.00010 -0.00011 2.16060 D1 1.48986 -0.00003 0.00000 -0.00811 -0.00811 1.48175 D2 -2.71546 -0.00002 0.00000 -0.00803 -0.00803 -2.72348 D3 -0.63022 0.00001 0.00000 -0.00816 -0.00816 -0.63838 D4 -2.56563 -0.00763 0.00000 0.00000 0.00000 -2.56563 D5 0.55131 -0.00394 0.00000 0.00702 0.00702 0.55832 D6 3.11428 0.00409 0.00000 0.00778 0.00778 3.12205 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005462 0.001800 NO RMS Displacement 0.002749 0.001200 NO Predicted change in Energy=-2.390930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092145 -0.087087 0.066902 2 8 0 1.046938 0.673844 0.818153 3 6 0 1.355906 0.205955 2.046237 4 8 0 1.629481 0.914537 2.966068 5 1 0 -0.917633 0.215649 0.347854 6 1 0 0.266127 0.134112 -0.983233 7 1 0 0.217475 -1.160199 0.238886 8 1 0 1.310857 -0.896812 2.111633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433535 0.000000 3 C 2.366586 1.350027 0.000000 4 O 3.431008 2.238488 1.192905 0.000000 5 H 1.090978 2.071392 2.837883 3.719043 0.000000 6 H 1.087190 2.036165 3.220321 4.250268 1.783179 7 H 1.094009 2.094582 2.535531 3.706185 1.786981 8 H 2.514326 2.051757 1.105623 2.027947 3.051992 6 7 8 6 H 0.000000 7 H 1.780781 0.000000 8 H 3.425268 2.184499 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 42.1547490 4.7445740 4.5189361 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6651901614 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001741 -0.000712 -0.001519 Rot= 0.999999 0.000597 0.000428 0.000749 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133205259 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003538584 -0.002588748 -0.001875975 2 8 -0.002344163 0.003692800 0.001997736 3 6 -0.007109947 -0.000875899 0.001480860 4 8 0.005919845 -0.000229210 -0.001586073 5 1 0.000000833 0.000001262 -0.000000627 6 1 0.000000029 -0.000000099 -0.000001153 7 1 -0.000000464 0.000000467 -0.000000263 8 1 -0.000004717 -0.000000573 -0.000014504 ------------------------------------------------------------------- Cartesian Forces: Max 0.007109947 RMS 0.002389122 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007456105 RMS 0.001936245 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 214 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.38D-06 DEPred=-2.39D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2663D-02 Trust test= 9.97D-01 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.03854 0.09881 0.10440 0.15380 Eigenvalues --- 0.16029 0.16737 0.19302 0.23524 0.27643 Eigenvalues --- 0.33519 0.34722 0.34808 0.35080 0.36201 Eigenvalues --- 0.40396 0.923291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.85865889D-03 Quartic linear search produced a step of -0.00380. Iteration 1 RMS(Cart)= 0.00010531 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70899 0.00000 -0.00000 0.00000 0.00000 2.70899 R2 2.06165 -0.00000 -0.00000 -0.00000 -0.00000 2.06165 R3 2.05449 0.00000 0.00000 0.00000 0.00000 2.05449 R4 2.06738 -0.00000 -0.00000 0.00000 0.00000 2.06738 R5 2.55118 0.00000 -0.00000 0.00001 0.00001 2.55119 R6 2.25426 -0.00000 0.00000 -0.00000 -0.00000 2.25426 R7 2.08932 -0.00000 -0.00000 0.00000 0.00000 2.08933 A1 1.91157 -0.00000 -0.00000 -0.00001 -0.00001 1.91156 A2 1.86670 0.00000 0.00000 0.00001 0.00001 1.86672 A3 1.94119 0.00000 0.00000 -0.00000 -0.00000 1.94119 A4 1.91815 -0.00000 -0.00000 0.00000 0.00000 1.91815 A5 1.91531 0.00000 0.00000 -0.00000 -0.00000 1.91531 A6 1.91037 -0.00000 0.00000 -0.00000 -0.00000 1.91037 A7 2.03217 0.00000 0.00000 0.00001 0.00001 2.03219 A8 2.15083 0.00001 -0.00000 -0.00001 -0.00002 2.15082 A9 1.97161 -0.00003 0.00000 -0.00009 -0.00009 1.97151 A10 2.16060 0.00008 0.00000 0.00011 0.00011 2.16071 D1 1.48175 0.00000 0.00003 0.00017 0.00020 1.48195 D2 -2.72348 -0.00000 0.00003 0.00017 0.00020 -2.72329 D3 -0.63838 0.00000 0.00003 0.00017 0.00020 -0.63817 D4 -2.56563 -0.00746 -0.00000 0.00000 0.00000 -2.56563 D5 0.55832 -0.00411 -0.00003 0.00002 -0.00001 0.55831 D6 3.12205 0.00371 -0.00003 0.00002 -0.00001 3.12204 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000273 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-6.684416D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,7) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.35 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.525 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9543 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.222 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9016 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7392 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4562 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.435 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2337 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9647 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7934 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 84.898 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -156.0442 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -36.5763 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -147.0 -DE/DX = -0.0075 ! ! D5 D(1,2,3,8) 31.9896 -DE/DX = -0.0041 ! ! D6 D(2,3,4,8) 178.8805 -DE/DX = 0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411720 RMS(Int)= 0.00216927 Iteration 2 RMS(Cart)= 0.00001546 RMS(Int)= 0.00216922 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216922 Iteration 1 RMS(Cart)= 0.00146304 RMS(Int)= 0.00077063 Iteration 2 RMS(Cart)= 0.00051982 RMS(Int)= 0.00085433 Iteration 3 RMS(Cart)= 0.00018467 RMS(Int)= 0.00091853 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094467 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095432 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095780 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095904 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095948 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091764 -0.086621 0.067411 2 8 0 1.050202 0.672035 0.816320 3 6 0 1.358815 0.205085 2.044854 4 8 0 1.619204 0.914856 2.967597 5 1 0 -0.916567 0.220469 0.348830 6 1 0 0.265519 0.131999 -0.983303 7 1 0 0.213183 -1.159889 0.241226 8 1 0 1.319178 -0.897933 2.109565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433536 0.000000 3 C 2.366599 1.350030 0.000000 4 O 3.427405 2.238463 1.192909 0.000000 5 H 1.090978 2.071386 2.837974 3.710828 0.000000 6 H 1.087192 2.036175 3.220307 4.249111 1.783181 7 H 1.094010 2.094583 2.535488 3.703317 1.786981 8 H 2.516975 2.051738 1.105626 2.027915 3.057705 6 7 8 6 H 0.000000 7 H 1.780782 0.000000 8 H 3.425900 2.186900 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.8778084 4.7483433 4.5268580 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6747175942 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.49D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003231 -0.001776 -0.003836 Rot= 1.000000 0.000070 0.000972 -0.000184 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132998638 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003657193 -0.002649637 -0.001912740 2 8 -0.002171159 0.003867601 0.001805446 3 6 -0.008178438 -0.000939709 0.001764589 4 8 0.006390513 -0.000229825 -0.001616227 5 1 0.000013797 0.000007614 0.000042056 6 1 -0.000008803 -0.000007042 -0.000010640 7 1 0.000000139 -0.000027425 0.000005214 8 1 0.000296758 -0.000021578 -0.000077697 ------------------------------------------------------------------- Cartesian Forces: Max 0.008178438 RMS 0.002593831 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007808383 RMS 0.002030153 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 215 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.03855 0.09881 0.10441 0.15378 Eigenvalues --- 0.16029 0.16737 0.19302 0.23525 0.27643 Eigenvalues --- 0.33519 0.34722 0.34808 0.35080 0.36201 Eigenvalues --- 0.40397 0.923291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.81764000D-06 EMin= 1.85870064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269185 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000942 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70899 -0.00005 0.00000 0.00001 0.00001 2.70900 R2 2.06165 0.00000 0.00000 0.00003 0.00003 2.06168 R3 2.05449 0.00001 0.00000 -0.00003 -0.00003 2.05446 R4 2.06738 0.00003 0.00000 0.00011 0.00011 2.06749 R5 2.55119 0.00013 0.00000 0.00049 0.00049 2.55168 R6 2.25427 0.00001 0.00000 -0.00008 -0.00008 2.25419 R7 2.08933 0.00001 0.00000 0.00002 0.00002 2.08935 A1 1.91156 -0.00007 0.00000 0.00011 0.00011 1.91168 A2 1.86672 0.00004 0.00000 -0.00016 -0.00016 1.86656 A3 1.94119 0.00000 0.00000 -0.00001 -0.00001 1.94118 A4 1.91815 0.00002 0.00000 0.00010 0.00010 1.91824 A5 1.91531 0.00000 0.00000 -0.00002 -0.00002 1.91529 A6 1.91037 -0.00000 0.00000 -0.00002 -0.00002 1.91035 A7 2.03219 -0.00015 0.00000 -0.00111 -0.00111 2.03108 A8 2.15078 0.00014 0.00000 0.00040 0.00040 2.15118 A9 1.97157 -0.00009 0.00000 -0.00013 -0.00014 1.97143 A10 2.16053 0.00004 0.00000 -0.00010 -0.00011 2.16042 D1 1.48195 -0.00003 0.00000 -0.00795 -0.00795 1.47400 D2 -2.72329 -0.00002 0.00000 -0.00786 -0.00786 -2.73115 D3 -0.63817 0.00001 0.00000 -0.00799 -0.00799 -0.64616 D4 -2.54818 -0.00781 0.00000 0.00000 0.00000 -2.54818 D5 0.56793 -0.00404 0.00000 0.00703 0.00703 0.57496 D6 3.11336 0.00418 0.00000 0.00779 0.00779 3.12116 Item Value Threshold Converged? Maximum Force 0.000296 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.005326 0.001800 NO RMS Displacement 0.002694 0.001200 NO Predicted change in Energy=-2.403796D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092319 -0.086800 0.067121 2 8 0 1.053001 0.670284 0.814754 3 6 0 1.356724 0.205220 2.045505 4 8 0 1.618669 0.915913 2.967043 5 1 0 -0.915219 0.220085 0.351649 6 1 0 0.263547 0.133548 -0.983630 7 1 0 0.213874 -1.160456 0.238807 8 1 0 1.318382 -0.897794 2.111251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433542 0.000000 3 C 2.366009 1.350289 0.000000 4 O 3.427058 2.238898 1.192867 0.000000 5 H 1.090993 2.071482 2.833919 3.707433 0.000000 6 H 1.087175 2.036052 3.221154 4.249267 1.783241 7 H 1.094070 2.094626 2.536797 3.705136 1.787030 8 H 2.517818 2.051877 1.105637 2.027828 3.055295 6 7 8 6 H 0.000000 7 H 1.780805 0.000000 8 H 3.428503 2.189743 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.8410888 4.7488363 4.5274722 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6717647060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001693 -0.000710 -0.001501 Rot= 0.999999 0.000588 0.000423 0.000737 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133001034 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003598091 -0.002687398 -0.001902921 2 8 -0.002352981 0.003853155 0.002037656 3 6 -0.007313163 -0.000975368 0.001462537 4 8 0.006072386 -0.000191322 -0.001580408 5 1 0.000000815 0.000001209 -0.000000589 6 1 0.000000001 -0.000000107 -0.000001134 7 1 -0.000000458 0.000000443 -0.000000263 8 1 -0.000004692 -0.000000613 -0.000014878 ------------------------------------------------------------------- Cartesian Forces: Max 0.007313163 RMS 0.002452091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007630145 RMS 0.001981424 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 215 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.40D-06 DEPred=-2.40D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.2030D-02 Trust test= 9.97D-01 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.03853 0.09881 0.10440 0.15380 Eigenvalues --- 0.16024 0.16733 0.19302 0.23526 0.27650 Eigenvalues --- 0.33520 0.34721 0.34808 0.35080 0.36207 Eigenvalues --- 0.40395 0.923311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.86534393D-03 Quartic linear search produced a step of -0.00366. Iteration 1 RMS(Cart)= 0.00009723 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70900 0.00000 -0.00000 0.00000 0.00000 2.70900 R2 2.06168 -0.00000 -0.00000 -0.00000 -0.00000 2.06168 R3 2.05446 0.00000 0.00000 0.00000 0.00000 2.05447 R4 2.06749 -0.00000 -0.00000 0.00000 0.00000 2.06749 R5 2.55168 0.00000 -0.00000 0.00001 0.00001 2.55168 R6 2.25419 -0.00000 0.00000 -0.00000 -0.00000 2.25419 R7 2.08935 -0.00000 -0.00000 0.00000 0.00000 2.08935 A1 1.91168 -0.00000 -0.00000 -0.00001 -0.00001 1.91167 A2 1.86656 0.00000 0.00000 0.00001 0.00001 1.86657 A3 1.94118 0.00000 0.00000 -0.00000 -0.00000 1.94118 A4 1.91824 -0.00000 -0.00000 0.00000 0.00000 1.91824 A5 1.91529 0.00000 0.00000 -0.00000 -0.00000 1.91529 A6 1.91035 -0.00000 0.00000 -0.00000 -0.00000 1.91035 A7 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A8 2.15118 0.00001 -0.00000 -0.00002 -0.00002 2.15116 A9 1.97143 -0.00003 0.00000 -0.00010 -0.00010 1.97133 A10 2.16042 0.00008 0.00000 0.00011 0.00011 2.16053 D1 1.47400 0.00000 0.00003 0.00015 0.00018 1.47418 D2 -2.73115 -0.00000 0.00003 0.00015 0.00018 -2.73097 D3 -0.64616 0.00000 0.00003 0.00016 0.00019 -0.64598 D4 -2.54818 -0.00763 -0.00000 0.00000 0.00000 -2.54818 D5 0.57496 -0.00420 -0.00003 0.00002 -0.00001 0.57495 D6 3.12116 0.00379 -0.00003 0.00001 -0.00001 3.12114 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000263 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-7.464780D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3503 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1929 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.531 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9459 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2213 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9073 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.738 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4549 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3723 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2534 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9545 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.783 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 84.4539 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -156.4831 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -37.0225 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -146.0 -DE/DX = -0.0076 ! ! D5 D(1,2,3,8) 32.9431 -DE/DX = -0.0042 ! ! D6 D(2,3,4,8) 178.829 -DE/DX = 0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411803 RMS(Int)= 0.00216924 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00216919 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216919 Iteration 1 RMS(Cart)= 0.00146330 RMS(Int)= 0.00077059 Iteration 2 RMS(Cart)= 0.00051990 RMS(Int)= 0.00085429 Iteration 3 RMS(Cart)= 0.00018470 RMS(Int)= 0.00091848 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094461 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095427 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095775 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095899 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095943 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091945 -0.086327 0.067634 2 8 0 1.056254 0.668450 0.812928 3 6 0 1.359627 0.204352 2.044133 4 8 0 1.608364 0.916163 2.968470 5 1 0 -0.914128 0.224903 0.352627 6 1 0 0.262936 0.131462 -0.983691 7 1 0 0.209591 -1.160126 0.241145 8 1 0 1.326709 -0.898877 2.109254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433543 0.000000 3 C 2.366022 1.350292 0.000000 4 O 3.423355 2.238872 1.192871 0.000000 5 H 1.090993 2.071477 2.834003 3.699113 0.000000 6 H 1.087177 2.036062 3.221143 4.248000 1.783243 7 H 1.094071 2.094628 2.536760 3.702140 1.787030 8 H 2.520535 2.051858 1.105640 2.027794 3.061040 6 7 8 6 H 0.000000 7 H 1.780806 0.000000 8 H 3.429216 2.192267 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.5613367 4.7527169 4.5356300 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6816000235 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.49D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003209 -0.001797 -0.003870 Rot= 1.000000 0.000065 0.000970 -0.000187 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132789786 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003711536 -0.002747912 -0.001935483 2 8 -0.002172891 0.004030534 0.001840049 3 6 -0.008381848 -0.001048853 0.001738853 4 8 0.006539546 -0.000187581 -0.001604485 5 1 0.000013080 0.000007168 0.000041699 6 1 -0.000008044 -0.000006625 -0.000010133 7 1 0.000000151 -0.000027320 0.000004847 8 1 0.000298470 -0.000019410 -0.000075348 ------------------------------------------------------------------- Cartesian Forces: Max 0.008381848 RMS 0.002655791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007976472 RMS 0.002073760 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 216 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00187 0.03853 0.09881 0.10440 0.15379 Eigenvalues --- 0.16024 0.16732 0.19302 0.23527 0.27650 Eigenvalues --- 0.33520 0.34721 0.34808 0.35080 0.36207 Eigenvalues --- 0.40396 0.923311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.84642601D-06 EMin= 1.86538416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00264522 RMS(Int)= 0.00000755 Iteration 2 RMS(Cart)= 0.00000920 RMS(Int)= 0.00000278 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000278 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70900 -0.00005 0.00000 0.00001 0.00001 2.70902 R2 2.06168 0.00000 0.00000 0.00003 0.00003 2.06171 R3 2.05447 0.00001 0.00000 -0.00003 -0.00003 2.05444 R4 2.06749 0.00003 0.00000 0.00011 0.00011 2.06761 R5 2.55168 0.00014 0.00000 0.00050 0.00050 2.55218 R6 2.25420 0.00001 0.00000 -0.00008 -0.00008 2.25412 R7 2.08936 0.00001 0.00000 0.00002 0.00002 2.08937 A1 1.91167 -0.00006 0.00000 0.00011 0.00011 1.91178 A2 1.86657 0.00004 0.00000 -0.00016 -0.00016 1.86641 A3 1.94118 0.00000 0.00000 -0.00001 -0.00001 1.94117 A4 1.91824 0.00002 0.00000 0.00010 0.00010 1.91834 A5 1.91529 0.00000 0.00000 -0.00002 -0.00002 1.91527 A6 1.91035 -0.00000 0.00000 -0.00002 -0.00002 1.91032 A7 2.03109 -0.00015 0.00000 -0.00112 -0.00112 2.02998 A8 2.15112 0.00014 0.00000 0.00041 0.00040 2.15152 A9 1.97139 -0.00009 0.00000 -0.00013 -0.00014 1.97125 A10 2.16035 0.00004 0.00000 -0.00010 -0.00011 2.16024 D1 1.47418 -0.00003 0.00000 -0.00780 -0.00780 1.46638 D2 -2.73097 -0.00002 0.00000 -0.00771 -0.00771 -2.73868 D3 -0.64598 0.00001 0.00000 -0.00785 -0.00785 -0.65383 D4 -2.53073 -0.00798 0.00000 0.00000 0.00000 -2.53073 D5 0.58457 -0.00413 0.00000 0.00705 0.00705 0.59162 D6 3.11246 0.00426 0.00000 0.00781 0.00781 3.12028 Item Value Threshold Converged? Maximum Force 0.000297 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.005203 0.001800 NO RMS Displacement 0.002648 0.001200 NO Predicted change in Energy=-2.418026D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092478 -0.086500 0.067348 2 8 0 1.058995 0.666694 0.811396 3 6 0 1.357543 0.204469 2.044775 4 8 0 1.607815 0.917228 2.967910 5 1 0 -0.912802 0.224548 0.355380 6 1 0 0.261016 0.132999 -0.984001 7 1 0 0.210220 -1.160687 0.238759 8 1 0 1.326032 -0.898750 2.110933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433550 0.000000 3 C 2.365432 1.350558 0.000000 4 O 3.423007 2.239313 1.192829 0.000000 5 H 1.091009 2.071575 2.830004 3.695758 0.000000 6 H 1.087161 2.035940 3.221950 4.248115 1.783303 7 H 1.094131 2.094673 2.538049 3.703953 1.787080 8 H 2.521437 2.052004 1.105649 2.027705 3.058781 6 7 8 6 H 0.000000 7 H 1.780827 0.000000 8 H 3.431819 2.195150 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.5245660 4.7531975 4.5362442 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6784759292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001649 -0.000711 -0.001484 Rot= 0.999999 0.000580 0.000418 0.000727 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132792198 A.U. after 7 cycles NFock= 7 Conv=0.92D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003652976 -0.002784572 -0.001927354 2 8 -0.002357573 0.004012557 0.002075305 3 6 -0.007510408 -0.001078143 0.001440791 4 8 0.006219302 -0.000150639 -0.001571611 5 1 0.000000754 0.000001133 -0.000000596 6 1 0.000000004 -0.000000109 -0.000001069 7 1 -0.000000434 0.000000417 -0.000000239 8 1 -0.000004620 -0.000000644 -0.000015228 ------------------------------------------------------------------- Cartesian Forces: Max 0.007510408 RMS 0.002513261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007797146 RMS 0.002024773 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 216 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-06 DEPred=-2.42D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1482D-02 Trust test= 9.97D-01 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.03851 0.09881 0.10439 0.15381 Eigenvalues --- 0.16020 0.16729 0.19301 0.23527 0.27658 Eigenvalues --- 0.33521 0.34720 0.34808 0.35079 0.36214 Eigenvalues --- 0.40394 0.923321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.87175198D-03 Quartic linear search produced a step of -0.00353. Iteration 1 RMS(Cart)= 0.00009493 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70902 0.00000 -0.00000 0.00000 0.00000 2.70902 R2 2.06171 -0.00000 -0.00000 -0.00000 -0.00000 2.06171 R3 2.05444 0.00000 0.00000 0.00000 0.00000 2.05444 R4 2.06761 -0.00000 -0.00000 0.00000 0.00000 2.06761 R5 2.55218 0.00000 -0.00000 0.00001 0.00001 2.55219 R6 2.25412 -0.00000 0.00000 -0.00000 -0.00000 2.25412 R7 2.08937 -0.00000 -0.00000 0.00000 0.00000 2.08938 A1 1.91178 -0.00000 -0.00000 -0.00001 -0.00001 1.91177 A2 1.86641 0.00000 0.00000 0.00001 0.00001 1.86642 A3 1.94117 0.00000 0.00000 -0.00000 -0.00000 1.94117 A4 1.91834 -0.00000 -0.00000 0.00000 0.00000 1.91834 A5 1.91527 0.00000 0.00000 -0.00000 -0.00000 1.91527 A6 1.91032 -0.00000 0.00000 -0.00000 -0.00000 1.91032 A7 2.02998 0.00000 0.00000 0.00001 0.00001 2.02999 A8 2.15152 0.00001 -0.00000 -0.00002 -0.00002 2.15151 A9 1.97125 -0.00004 0.00000 -0.00010 -0.00010 1.97116 A10 2.16024 0.00009 0.00000 0.00012 0.00012 2.16035 D1 1.46638 0.00000 0.00003 0.00014 0.00017 1.46655 D2 -2.73868 -0.00000 0.00003 0.00015 0.00017 -2.73851 D3 -0.65383 0.00000 0.00003 0.00015 0.00018 -0.65365 D4 -2.53073 -0.00780 -0.00000 0.00000 0.00000 -2.53073 D5 0.59162 -0.00430 -0.00002 0.00002 -0.00001 0.59162 D6 3.12028 0.00388 -0.00003 0.00001 -0.00001 3.12026 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000262 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-8.482326D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4335 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0872 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3506 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.537 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9375 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2207 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9129 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7369 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4535 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.309 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2732 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9445 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7724 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 84.0171 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -156.9148 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -37.4614 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -145.0 -DE/DX = -0.0078 ! ! D5 D(1,2,3,8) 33.8976 -DE/DX = -0.0043 ! ! D6 D(2,3,4,8) 178.7787 -DE/DX = 0.0039 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411888 RMS(Int)= 0.00216921 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00216916 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216916 Iteration 1 RMS(Cart)= 0.00146356 RMS(Int)= 0.00077055 Iteration 2 RMS(Cart)= 0.00051997 RMS(Int)= 0.00085424 Iteration 3 RMS(Cart)= 0.00018472 RMS(Int)= 0.00091843 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094456 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095421 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095769 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095893 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095937 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092109 -0.086019 0.067865 2 8 0 1.062233 0.664840 0.809578 3 6 0 1.360439 0.203603 2.043413 4 8 0 1.597481 0.917405 2.969236 5 1 0 -0.911686 0.229367 0.356354 6 1 0 0.260405 0.130934 -0.984052 7 1 0 0.205944 -1.160336 0.241102 8 1 0 1.334372 -0.899794 2.109003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433551 0.000000 3 C 2.365446 1.350561 0.000000 4 O 3.419205 2.239286 1.192833 0.000000 5 H 1.091009 2.071570 2.830086 3.687339 0.000000 6 H 1.087162 2.035950 3.221941 4.246739 1.783305 7 H 1.094132 2.094674 2.538014 3.700824 1.787080 8 H 2.524221 2.051985 1.105652 2.027669 3.064566 6 7 8 6 H 0.000000 7 H 1.780828 0.000000 8 H 3.432607 2.197791 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.2423142 4.7571892 4.5446369 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6886185746 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.49D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003184 -0.001816 -0.003901 Rot= 1.000000 0.000059 0.000968 -0.000191 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132576516 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003761323 -0.002844630 -0.001955807 2 8 -0.002170484 0.004192093 0.001872647 3 6 -0.008578960 -0.001161237 0.001709840 4 8 0.006682710 -0.000142464 -0.001589779 5 1 0.000012391 0.000006765 0.000041369 6 1 -0.000007332 -0.000006212 -0.000009691 7 1 0.000000138 -0.000027157 0.000004443 8 1 0.000300214 -0.000017157 -0.000073022 ------------------------------------------------------------------- Cartesian Forces: Max 0.008578960 RMS 0.002715937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008137357 RMS 0.002115498 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 217 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00187 0.03851 0.09881 0.10439 0.15379 Eigenvalues --- 0.16020 0.16729 0.19301 0.23528 0.27658 Eigenvalues --- 0.33521 0.34720 0.34808 0.35079 0.36214 Eigenvalues --- 0.40394 0.923321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.87793764D-06 EMin= 1.87179073D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00260661 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000902 RMS(Int)= 0.00000280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000280 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70902 -0.00005 0.00000 0.00002 0.00002 2.70903 R2 2.06171 0.00000 0.00000 0.00003 0.00003 2.06174 R3 2.05444 0.00001 0.00000 -0.00003 -0.00003 2.05441 R4 2.06761 0.00003 0.00000 0.00011 0.00011 2.06772 R5 2.55219 0.00014 0.00000 0.00051 0.00051 2.55270 R6 2.25413 0.00001 0.00000 -0.00008 -0.00008 2.25405 R7 2.08938 0.00001 0.00000 0.00002 0.00002 2.08940 A1 1.91177 -0.00006 0.00000 0.00012 0.00012 1.91189 A2 1.86642 0.00004 0.00000 -0.00016 -0.00016 1.86626 A3 1.94117 0.00000 0.00000 -0.00001 -0.00001 1.94116 A4 1.91834 0.00002 0.00000 0.00010 0.00010 1.91844 A5 1.91527 0.00000 0.00000 -0.00002 -0.00002 1.91525 A6 1.91032 -0.00000 0.00000 -0.00003 -0.00003 1.91030 A7 2.02999 -0.00016 0.00000 -0.00112 -0.00112 2.02886 A8 2.15147 0.00014 0.00000 0.00041 0.00040 2.15187 A9 1.97122 -0.00009 0.00000 -0.00013 -0.00014 1.97108 A10 2.16016 0.00005 0.00000 -0.00010 -0.00011 2.16005 D1 1.46655 -0.00003 0.00000 -0.00767 -0.00767 1.45888 D2 -2.73851 -0.00002 0.00000 -0.00758 -0.00758 -2.74609 D3 -0.65365 0.00001 0.00000 -0.00772 -0.00772 -0.66137 D4 -2.51327 -0.00814 0.00000 0.00000 0.00000 -2.51327 D5 0.60123 -0.00421 0.00000 0.00707 0.00707 0.60831 D6 3.11159 0.00434 0.00000 0.00784 0.00784 3.11942 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.005094 0.001800 NO RMS Displacement 0.002609 0.001200 NO Predicted change in Energy=-2.433621D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092622 -0.086189 0.067583 2 8 0 1.064919 0.663075 0.808078 3 6 0 1.358362 0.203701 2.044046 4 8 0 1.596919 0.918481 2.968669 5 1 0 -0.910381 0.229037 0.359050 6 1 0 0.258531 0.132464 -0.984347 7 1 0 0.206515 -1.160892 0.238741 8 1 0 1.333808 -0.899677 2.110680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433559 0.000000 3 C 2.364856 1.350833 0.000000 4 O 3.418855 2.239734 1.192789 0.000000 5 H 1.091024 2.071672 2.826137 3.684019 0.000000 6 H 1.087147 2.035828 3.222711 4.246815 1.783366 7 H 1.094192 2.094722 2.539290 3.702637 1.787130 8 H 2.525184 2.052137 1.105661 2.027577 3.062448 6 7 8 6 H 0.000000 7 H 1.780848 0.000000 8 H 3.435218 2.200722 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 41.2055307 4.7576566 4.5452506 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6853217694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001608 -0.000714 -0.001469 Rot= 0.999999 0.000574 0.000414 0.000718 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132578943 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003703243 -0.002880104 -0.001949299 2 8 -0.002358078 0.004170619 0.002110716 3 6 -0.007701179 -0.001183953 0.001415752 4 8 0.006360269 -0.000107238 -0.001559776 5 1 0.000000694 0.000001067 -0.000000602 6 1 0.000000002 -0.000000111 -0.000001007 7 1 -0.000000415 0.000000395 -0.000000214 8 1 -0.000004535 -0.000000676 -0.000015571 ------------------------------------------------------------------- Cartesian Forces: Max 0.007701179 RMS 0.002572535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007956843 RMS 0.002066224 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 217 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.43D-06 DEPred=-2.43D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1016D-02 Trust test= 9.97D-01 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.03848 0.09880 0.10439 0.15381 Eigenvalues --- 0.16016 0.16726 0.19301 0.23528 0.27666 Eigenvalues --- 0.33522 0.34720 0.34808 0.35079 0.36220 Eigenvalues --- 0.40393 0.923341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.87795650D-03 Quartic linear search produced a step of -0.00340. Iteration 1 RMS(Cart)= 0.00009339 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70903 0.00000 -0.00000 0.00000 0.00000 2.70904 R2 2.06174 -0.00000 -0.00000 -0.00000 -0.00000 2.06174 R3 2.05441 0.00000 0.00000 0.00000 0.00000 2.05441 R4 2.06772 -0.00000 -0.00000 0.00000 0.00000 2.06772 R5 2.55270 0.00000 -0.00000 0.00001 0.00001 2.55271 R6 2.25405 -0.00000 0.00000 -0.00000 -0.00000 2.25404 R7 2.08940 -0.00000 -0.00000 0.00000 0.00000 2.08940 A1 1.91189 -0.00000 -0.00000 -0.00001 -0.00001 1.91188 A2 1.86626 0.00000 0.00000 0.00001 0.00001 1.86627 A3 1.94116 0.00000 0.00000 -0.00000 -0.00000 1.94116 A4 1.91844 -0.00000 -0.00000 0.00000 0.00000 1.91844 A5 1.91525 0.00000 0.00000 -0.00000 -0.00000 1.91525 A6 1.91030 -0.00000 0.00000 -0.00000 -0.00000 1.91029 A7 2.02886 0.00000 0.00000 0.00001 0.00001 2.02888 A8 2.15187 0.00001 -0.00000 -0.00002 -0.00002 2.15185 A9 1.97108 -0.00004 0.00000 -0.00010 -0.00010 1.97098 A10 2.16005 0.00009 0.00000 0.00012 0.00012 2.16016 D1 1.45888 0.00000 0.00003 0.00014 0.00017 1.45904 D2 -2.74609 -0.00000 0.00003 0.00014 0.00017 -2.74592 D3 -0.66137 0.00000 0.00003 0.00015 0.00017 -0.66119 D4 -2.51327 -0.00796 -0.00000 0.00000 0.00000 -2.51327 D5 0.60831 -0.00438 -0.00002 0.00002 -0.00001 0.60830 D6 3.11942 0.00396 -0.00003 0.00001 -0.00001 3.11941 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000261 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-9.751395D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3508 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5431 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9289 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2202 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9185 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7358 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4519 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2453 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.2931 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9347 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7616 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 83.5874 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -157.3394 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -37.8935 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -144.0 -DE/DX = -0.008 ! ! D5 D(1,2,3,8) 34.8533 -DE/DX = -0.0044 ! ! D6 D(2,3,4,8) 178.7297 -DE/DX = 0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411973 RMS(Int)= 0.00216917 Iteration 2 RMS(Cart)= 0.00001544 RMS(Int)= 0.00216912 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216912 Iteration 1 RMS(Cart)= 0.00146382 RMS(Int)= 0.00077051 Iteration 2 RMS(Cart)= 0.00052005 RMS(Int)= 0.00085420 Iteration 3 RMS(Cart)= 0.00018474 RMS(Int)= 0.00091837 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094450 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095415 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095763 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095887 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095931 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092258 -0.085700 0.068104 2 8 0 1.068142 0.661200 0.806268 3 6 0 1.361253 0.202838 2.042694 4 8 0 1.586559 0.918585 2.969895 5 1 0 -0.909242 0.233858 0.360019 6 1 0 0.257921 0.130420 -0.984388 7 1 0 0.202245 -1.160519 0.241091 8 1 0 1.342161 -0.900681 2.108816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433560 0.000000 3 C 2.364869 1.350836 0.000000 4 O 3.414954 2.239706 1.192794 0.000000 5 H 1.091025 2.071668 2.826217 3.675504 0.000000 6 H 1.087149 2.035838 3.222702 4.245331 1.783368 7 H 1.094193 2.094723 2.539256 3.699375 1.787130 8 H 2.528034 2.052119 1.105664 2.027540 3.068271 6 7 8 6 H 0.000000 7 H 1.780849 0.000000 8 H 3.436081 2.203480 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.9210923 4.7617596 4.5538770 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6957727931 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003158 -0.001834 -0.003933 Rot= 1.000000 0.000053 0.000966 -0.000195 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132359028 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003806415 -0.002939535 -0.001973670 2 8 -0.002163949 0.004351943 0.001903098 3 6 -0.008769368 -0.001276579 0.001677652 4 8 0.006819712 -0.000094632 -0.001572173 5 1 0.000011695 0.000006371 0.000041034 6 1 -0.000006631 -0.000005797 -0.000009262 7 1 0.000000119 -0.000026950 0.000004024 8 1 0.000302007 -0.000014822 -0.000070704 ------------------------------------------------------------------- Cartesian Forces: Max 0.008769368 RMS 0.002774161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008290774 RMS 0.002155297 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 218 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00188 0.03849 0.09880 0.10439 0.15380 Eigenvalues --- 0.16016 0.16725 0.19301 0.23529 0.27666 Eigenvalues --- 0.33522 0.34720 0.34808 0.35079 0.36220 Eigenvalues --- 0.40393 0.923341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.91219546D-06 EMin= 1.87799379D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00257200 RMS(Int)= 0.00000725 Iteration 2 RMS(Cart)= 0.00000886 RMS(Int)= 0.00000281 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000281 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70904 -0.00005 0.00000 0.00002 0.00002 2.70906 R2 2.06174 0.00000 0.00000 0.00003 0.00003 2.06177 R3 2.05441 0.00001 0.00000 -0.00003 -0.00003 2.05439 R4 2.06772 0.00003 0.00000 0.00011 0.00011 2.06784 R5 2.55271 0.00014 0.00000 0.00053 0.00053 2.55324 R6 2.25405 0.00001 0.00000 -0.00008 -0.00008 2.25397 R7 2.08940 0.00001 0.00000 0.00001 0.00001 2.08942 A1 1.91188 -0.00006 0.00000 0.00012 0.00012 1.91200 A2 1.86627 0.00003 0.00000 -0.00016 -0.00016 1.86611 A3 1.94116 0.00000 0.00000 -0.00001 -0.00001 1.94115 A4 1.91844 0.00002 0.00000 0.00010 0.00010 1.91854 A5 1.91525 0.00000 0.00000 -0.00002 -0.00002 1.91523 A6 1.91029 -0.00000 0.00000 -0.00003 -0.00003 1.91027 A7 2.02888 -0.00016 0.00000 -0.00113 -0.00113 2.02775 A8 2.15181 0.00014 0.00000 0.00041 0.00040 2.15222 A9 1.97105 -0.00009 0.00000 -0.00012 -0.00013 1.97092 A10 2.15997 0.00005 0.00000 -0.00010 -0.00011 2.15985 D1 1.45904 -0.00003 0.00000 -0.00755 -0.00755 1.45149 D2 -2.74592 -0.00002 0.00000 -0.00746 -0.00746 -2.75338 D3 -0.66119 0.00000 0.00000 -0.00760 -0.00760 -0.66880 D4 -2.49582 -0.00829 0.00000 0.00000 0.00000 -2.49582 D5 0.61791 -0.00430 0.00000 0.00710 0.00710 0.62501 D6 3.11073 0.00442 0.00000 0.00786 0.00786 3.11859 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004989 0.001800 NO RMS Displacement 0.002575 0.001200 NO Predicted change in Energy=-2.450588D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092752 -0.085865 0.067824 2 8 0 1.070778 0.659426 0.804798 3 6 0 1.359181 0.202917 2.043320 4 8 0 1.585985 0.919671 2.969319 5 1 0 -0.907956 0.233551 0.362659 6 1 0 0.256091 0.131944 -0.984668 7 1 0 0.202760 -1.161072 0.238751 8 1 0 1.341706 -0.900573 2.110496 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433571 0.000000 3 C 2.364280 1.351115 0.000000 4 O 3.414604 2.240160 1.192749 0.000000 5 H 1.091041 2.071773 2.822316 3.672217 0.000000 6 H 1.087134 2.035716 3.223438 4.245367 1.783430 7 H 1.094252 2.094773 2.540520 3.701189 1.787181 8 H 2.529060 2.052278 1.105671 2.027446 3.066292 6 7 8 6 H 0.000000 7 H 1.780868 0.000000 8 H 3.438705 2.206464 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.8843267 4.7622131 4.5544899 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6923007097 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001569 -0.000717 -0.001455 Rot= 1.000000 0.000568 0.000410 0.000710 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132361472 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003748877 -0.002973819 -0.001968766 2 8 -0.002354614 0.004326956 0.002143898 3 6 -0.007884992 -0.001292509 0.001387572 4 8 0.006494971 -0.000061223 -0.001545011 5 1 0.000000666 0.000001033 -0.000000579 6 1 -0.000000035 -0.000000115 -0.000000989 7 1 -0.000000418 0.000000386 -0.000000206 8 1 -0.000004455 -0.000000710 -0.000015920 ------------------------------------------------------------------- Cartesian Forces: Max 0.007884992 RMS 0.002629809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008108970 RMS 0.002105706 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 218 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.44D-06 DEPred=-2.45D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0595D-02 Trust test= 9.98D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.03846 0.09880 0.10438 0.15382 Eigenvalues --- 0.16012 0.16722 0.19301 0.23530 0.27675 Eigenvalues --- 0.33523 0.34719 0.34808 0.35079 0.36227 Eigenvalues --- 0.40391 0.923361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.88378494D-03 Quartic linear search produced a step of -0.00327. Iteration 1 RMS(Cart)= 0.00008916 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70906 0.00000 -0.00000 0.00000 0.00000 2.70906 R2 2.06177 -0.00000 -0.00000 -0.00000 -0.00000 2.06177 R3 2.05439 0.00000 0.00000 0.00000 0.00000 2.05439 R4 2.06784 -0.00000 -0.00000 0.00000 0.00000 2.06784 R5 2.55324 0.00000 -0.00000 0.00001 0.00001 2.55324 R6 2.25397 -0.00000 0.00000 -0.00000 -0.00000 2.25397 R7 2.08942 -0.00000 -0.00000 0.00000 0.00000 2.08942 A1 1.91200 -0.00000 -0.00000 -0.00001 -0.00001 1.91199 A2 1.86611 0.00000 0.00000 0.00001 0.00001 1.86612 A3 1.94115 0.00000 0.00000 -0.00000 -0.00000 1.94115 A4 1.91854 -0.00000 -0.00000 0.00000 0.00000 1.91854 A5 1.91523 0.00000 0.00000 -0.00000 -0.00000 1.91523 A6 1.91027 -0.00000 0.00000 -0.00000 -0.00000 1.91026 A7 2.02775 0.00000 0.00000 0.00001 0.00001 2.02776 A8 2.15222 0.00001 -0.00000 -0.00002 -0.00002 2.15220 A9 1.97092 -0.00004 0.00000 -0.00010 -0.00010 1.97081 A10 2.15985 0.00010 0.00000 0.00012 0.00012 2.15997 D1 1.45149 0.00000 0.00002 0.00013 0.00015 1.45165 D2 -2.75338 -0.00000 0.00002 0.00013 0.00016 -2.75323 D3 -0.66880 0.00000 0.00002 0.00014 0.00016 -0.66863 D4 -2.49582 -0.00811 -0.00000 0.00000 0.00000 -2.49582 D5 0.62501 -0.00447 -0.00002 0.00002 -0.00001 0.62500 D6 3.11859 0.00403 -0.00003 0.00001 -0.00001 3.11858 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000256 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.121256D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3511 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5494 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9201 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2198 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9241 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7347 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4502 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1813 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3129 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9252 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7505 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 83.1644 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -157.7573 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -38.3192 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -143.0 -DE/DX = -0.0081 ! ! D5 D(1,2,3,8) 35.8104 -DE/DX = -0.0045 ! ! D6 D(2,3,4,8) 178.6823 -DE/DX = 0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412059 RMS(Int)= 0.00216913 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00216908 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216908 Iteration 1 RMS(Cart)= 0.00146407 RMS(Int)= 0.00077046 Iteration 2 RMS(Cart)= 0.00052012 RMS(Int)= 0.00085414 Iteration 3 RMS(Cart)= 0.00018475 RMS(Int)= 0.00091832 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094444 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095409 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095756 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095880 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095924 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095940 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092394 -0.085370 0.068350 2 8 0 1.073985 0.657530 0.802996 3 6 0 1.362065 0.202058 2.041978 4 8 0 1.575600 0.919701 2.970446 5 1 0 -0.906793 0.238371 0.363626 6 1 0 0.255481 0.129923 -0.984700 7 1 0 0.198498 -1.160678 0.241103 8 1 0 1.350068 -0.901536 2.108699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433572 0.000000 3 C 2.364294 1.351118 0.000000 4 O 3.410605 2.240131 1.192754 0.000000 5 H 1.091041 2.071769 2.822393 3.663604 0.000000 6 H 1.087135 2.035725 3.223432 4.243777 1.783431 7 H 1.094253 2.094775 2.540490 3.697796 1.787181 8 H 2.531975 2.052259 1.105674 2.027407 3.072148 6 7 8 6 H 0.000000 7 H 1.780868 0.000000 8 H 3.439643 2.209340 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.5980138 4.7664277 4.5633488 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7030616442 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003134 -0.001853 -0.003964 Rot= 1.000000 0.000048 0.000964 -0.000199 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132137531 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003846700 -0.003032379 -0.001989037 2 8 -0.002153330 0.004509729 0.001931288 3 6 -0.008952658 -0.001394581 0.001642408 4 8 0.006950260 -0.000044244 -0.001551746 5 1 0.000010968 0.000005966 0.000040673 6 1 -0.000005917 -0.000005378 -0.000008812 7 1 0.000000110 -0.000026709 0.000003608 8 1 0.000303866 -0.000012403 -0.000068383 ------------------------------------------------------------------- Cartesian Forces: Max 0.008952658 RMS 0.002830351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008436456 RMS 0.002193088 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 219 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00188 0.03847 0.09880 0.10438 0.15380 Eigenvalues --- 0.16012 0.16722 0.19301 0.23531 0.27675 Eigenvalues --- 0.33523 0.34719 0.34808 0.35079 0.36227 Eigenvalues --- 0.40392 0.923351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.94920579D-06 EMin= 1.88382082D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00254114 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000871 RMS(Int)= 0.00000283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000283 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70906 -0.00005 0.00000 0.00002 0.00002 2.70908 R2 2.06177 0.00000 0.00000 0.00003 0.00003 2.06180 R3 2.05439 0.00001 0.00000 -0.00003 -0.00003 2.05436 R4 2.06784 0.00003 0.00000 0.00011 0.00011 2.06795 R5 2.55324 0.00015 0.00000 0.00054 0.00054 2.55378 R6 2.25398 0.00001 0.00000 -0.00009 -0.00009 2.25389 R7 2.08942 0.00000 0.00000 0.00001 0.00001 2.08943 A1 1.91199 -0.00006 0.00000 0.00012 0.00012 1.91211 A2 1.86612 0.00003 0.00000 -0.00017 -0.00017 1.86595 A3 1.94115 0.00001 0.00000 -0.00001 -0.00001 1.94115 A4 1.91854 0.00002 0.00000 0.00010 0.00010 1.91863 A5 1.91523 0.00000 0.00000 -0.00002 -0.00002 1.91521 A6 1.91026 -0.00000 0.00000 -0.00003 -0.00003 1.91023 A7 2.02776 -0.00016 0.00000 -0.00114 -0.00114 2.02662 A8 2.15216 0.00014 0.00000 0.00041 0.00040 2.15256 A9 1.97088 -0.00009 0.00000 -0.00012 -0.00013 1.97075 A10 2.15977 0.00005 0.00000 -0.00010 -0.00011 2.15966 D1 1.45165 -0.00003 0.00000 -0.00743 -0.00743 1.44422 D2 -2.75323 -0.00002 0.00000 -0.00735 -0.00735 -2.76058 D3 -0.66863 0.00000 0.00000 -0.00749 -0.00749 -0.67612 D4 -2.47837 -0.00844 0.00000 0.00000 0.00000 -2.47837 D5 0.63462 -0.00438 0.00000 0.00712 0.00712 0.64174 D6 3.10991 0.00449 0.00000 0.00789 0.00789 3.11780 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004889 0.001800 NO RMS Displacement 0.002544 0.001200 NO Predicted change in Energy=-2.468930D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092867 -0.085531 0.068072 2 8 0 1.076573 0.655744 0.801555 3 6 0 1.359998 0.202118 2.042597 4 8 0 1.575014 0.920799 2.969861 5 1 0 -0.905526 0.238085 0.366213 6 1 0 0.253693 0.131445 -0.984966 7 1 0 0.198959 -1.161226 0.238782 8 1 0 1.349718 -0.901434 2.110386 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433584 0.000000 3 C 2.363707 1.351404 0.000000 4 O 3.410255 2.240591 1.192708 0.000000 5 H 1.091057 2.071878 2.818538 3.660350 0.000000 6 H 1.087122 2.035603 3.224135 4.243775 1.783493 7 H 1.094311 2.094827 2.541744 3.699614 1.787232 8 H 2.533065 2.052426 1.105680 2.027311 3.070305 6 7 8 6 H 0.000000 7 H 1.780886 0.000000 8 H 3.442284 2.212383 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.5612996 4.7668662 4.5639601 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.6994114155 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001531 -0.000721 -0.001442 Rot= 1.000000 0.000563 0.000406 0.000703 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132139994 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003789759 -0.003065467 -0.001985708 2 8 -0.002347213 0.004481220 0.002174717 3 6 -0.008061441 -0.001403527 0.001356369 4 8 0.006623117 -0.000012750 -0.001527389 5 1 0.000000641 0.000001004 -0.000000554 6 1 -0.000000075 -0.000000118 -0.000000973 7 1 -0.000000423 0.000000382 -0.000000200 8 1 -0.000004365 -0.000000745 -0.000016263 ------------------------------------------------------------------- Cartesian Forces: Max 0.008061441 RMS 0.002684974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008253261 RMS 0.002143151 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 219 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.46D-06 DEPred=-2.47D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 5.0216D-02 Trust test= 9.98D-01 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.03844 0.09880 0.10438 0.15382 Eigenvalues --- 0.16009 0.16719 0.19301 0.23532 0.27684 Eigenvalues --- 0.33524 0.34719 0.34808 0.35078 0.36234 Eigenvalues --- 0.40390 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.88927414D-03 Quartic linear search produced a step of -0.00315. Iteration 1 RMS(Cart)= 0.00008524 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70908 0.00000 -0.00000 0.00000 0.00000 2.70908 R2 2.06180 -0.00000 -0.00000 -0.00000 -0.00000 2.06180 R3 2.05436 0.00000 0.00000 0.00000 0.00000 2.05436 R4 2.06795 -0.00000 -0.00000 0.00000 0.00000 2.06795 R5 2.55378 0.00000 -0.00000 0.00001 0.00001 2.55379 R6 2.25389 -0.00000 0.00000 -0.00000 -0.00000 2.25389 R7 2.08943 -0.00000 -0.00000 0.00000 0.00000 2.08944 A1 1.91211 -0.00000 -0.00000 -0.00001 -0.00001 1.91211 A2 1.86595 0.00000 0.00000 0.00001 0.00001 1.86596 A3 1.94115 0.00000 0.00000 -0.00000 -0.00000 1.94115 A4 1.91863 -0.00000 -0.00000 0.00000 -0.00000 1.91863 A5 1.91521 0.00000 0.00000 -0.00000 -0.00000 1.91521 A6 1.91023 -0.00000 0.00000 -0.00000 -0.00000 1.91023 A7 2.02662 0.00000 0.00000 0.00001 0.00001 2.02664 A8 2.15256 0.00001 -0.00000 -0.00002 -0.00002 2.15254 A9 1.97075 -0.00004 0.00000 -0.00011 -0.00010 1.97065 A10 2.15966 0.00010 0.00000 0.00012 0.00012 2.15978 D1 1.44422 0.00000 0.00002 0.00012 0.00014 1.44436 D2 -2.76058 -0.00000 0.00002 0.00012 0.00015 -2.76043 D3 -0.67612 0.00000 0.00002 0.00013 0.00015 -0.67597 D4 -2.47837 -0.00825 -0.00000 0.00000 0.00000 -2.47837 D5 0.64174 -0.00455 -0.00002 0.00002 -0.00001 0.64173 D6 3.11780 0.00410 -0.00002 0.00001 -0.00001 3.11779 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-1.271817D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3514 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.556 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9111 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2195 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9296 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7337 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4484 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1169 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3328 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9158 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7392 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 82.7475 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -158.1693 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -38.7391 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -142.0 -DE/DX = -0.0083 ! ! D5 D(1,2,3,8) 36.7691 -DE/DX = -0.0045 ! ! D6 D(2,3,4,8) 178.6366 -DE/DX = 0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412146 RMS(Int)= 0.00216909 Iteration 2 RMS(Cart)= 0.00001543 RMS(Int)= 0.00216903 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216903 Iteration 1 RMS(Cart)= 0.00146433 RMS(Int)= 0.00077042 Iteration 2 RMS(Cart)= 0.00052019 RMS(Int)= 0.00085409 Iteration 3 RMS(Cart)= 0.00018477 RMS(Int)= 0.00091825 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094437 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095402 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095749 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095873 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095917 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092515 -0.085028 0.068602 2 8 0 1.079766 0.653827 0.799761 3 6 0 1.362875 0.201262 2.041266 4 8 0 1.564605 0.920754 2.970889 5 1 0 -0.904340 0.242904 0.367177 6 1 0 0.253082 0.129446 -0.984989 7 1 0 0.194704 -1.160811 0.241138 8 1 0 1.358090 -0.902355 2.108656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433585 0.000000 3 C 2.363721 1.351407 0.000000 4 O 3.406159 2.240561 1.192713 0.000000 5 H 1.091057 2.071874 2.818611 3.651642 0.000000 6 H 1.087123 2.035612 3.224131 4.242079 1.783494 7 H 1.094312 2.094828 2.541717 3.696091 1.787232 8 H 2.536045 2.052407 1.105683 2.027270 3.076192 6 7 8 6 H 0.000000 7 H 1.780887 0.000000 8 H 3.443297 2.215376 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.2734085 4.7711929 4.5730499 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7104831298 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003110 -0.001872 -0.003995 Rot= 1.000000 0.000042 0.000962 -0.000203 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131912242 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003882161 -0.003122974 -0.002001909 2 8 -0.002138749 0.004665056 0.001957216 3 6 -0.009128359 -0.001514931 0.001604260 4 8 0.007074048 0.000008567 -0.001528614 5 1 0.000010233 0.000005566 0.000040304 6 1 -0.000005211 -0.000004957 -0.000008371 7 1 0.000000100 -0.000026426 0.000003182 8 1 0.000305778 -0.000009901 -0.000066068 ------------------------------------------------------------------- Cartesian Forces: Max 0.009128359 RMS 0.002884401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008574139 RMS 0.002228802 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 220 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00189 0.03844 0.09880 0.10438 0.15380 Eigenvalues --- 0.16008 0.16719 0.19301 0.23533 0.27684 Eigenvalues --- 0.33524 0.34719 0.34808 0.35078 0.36234 Eigenvalues --- 0.40390 0.923371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.98899369D-06 EMin= 1.88930866D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00251566 RMS(Int)= 0.00000702 Iteration 2 RMS(Cart)= 0.00000859 RMS(Int)= 0.00000286 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000286 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70908 -0.00005 0.00000 0.00003 0.00003 2.70911 R2 2.06180 0.00000 0.00000 0.00003 0.00003 2.06183 R3 2.05436 0.00001 0.00000 -0.00003 -0.00003 2.05434 R4 2.06795 0.00003 0.00000 0.00011 0.00011 2.06806 R5 2.55379 0.00015 0.00000 0.00055 0.00055 2.55434 R6 2.25390 0.00001 0.00000 -0.00009 -0.00009 2.25381 R7 2.08944 0.00000 0.00000 0.00001 0.00001 2.08945 A1 1.91211 -0.00006 0.00000 0.00012 0.00012 1.91223 A2 1.86596 0.00003 0.00000 -0.00017 -0.00017 1.86579 A3 1.94115 0.00001 0.00000 -0.00000 -0.00000 1.94114 A4 1.91863 0.00002 0.00000 0.00009 0.00009 1.91873 A5 1.91521 0.00000 0.00000 -0.00002 -0.00002 1.91520 A6 1.91023 -0.00000 0.00000 -0.00003 -0.00003 1.91020 A7 2.02664 -0.00016 0.00000 -0.00114 -0.00114 2.02549 A8 2.15250 0.00015 0.00000 0.00041 0.00041 2.15291 A9 1.97072 -0.00009 0.00000 -0.00012 -0.00012 1.97059 A10 2.15957 0.00006 0.00000 -0.00010 -0.00011 2.15946 D1 1.44436 -0.00003 0.00000 -0.00733 -0.00733 1.43703 D2 -2.76043 -0.00002 0.00000 -0.00724 -0.00724 -2.76767 D3 -0.67597 0.00000 0.00000 -0.00739 -0.00739 -0.68336 D4 -2.46091 -0.00857 0.00000 0.00000 0.00000 -2.46091 D5 0.65135 -0.00445 0.00000 0.00715 0.00715 0.65850 D6 3.10911 0.00456 0.00000 0.00792 0.00792 3.11703 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.004803 0.001800 NO RMS Displacement 0.002518 0.001200 NO Predicted change in Energy=-2.488662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092970 -0.085187 0.068325 2 8 0 1.082307 0.652028 0.798347 3 6 0 1.360813 0.201302 2.041878 4 8 0 1.564011 0.921865 2.970293 5 1 0 -0.903091 0.242638 0.369716 6 1 0 0.251331 0.130969 -0.985243 7 1 0 0.195114 -1.161356 0.238829 8 1 0 1.357842 -0.902259 2.110355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433599 0.000000 3 C 2.363136 1.351698 0.000000 4 O 3.405808 2.241026 1.192666 0.000000 5 H 1.091074 2.071988 2.814800 3.648416 0.000000 6 H 1.087109 2.035489 3.224803 4.242040 1.783556 7 H 1.094370 2.094883 2.542967 3.697916 1.787284 8 H 2.537202 2.052581 1.105688 2.027172 3.074481 6 7 8 6 H 0.000000 7 H 1.780903 0.000000 8 H 3.445961 2.218485 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 40.2367867 4.7716153 4.5736589 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7066522193 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001494 -0.000726 -0.001430 Rot= 1.000000 0.000559 0.000403 0.000697 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131914725 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003825808 -0.003154812 -0.002000097 2 8 -0.002335939 0.004633045 0.002203075 3 6 -0.008230101 -0.001516705 0.001322278 4 8 0.006744414 0.000038025 -0.001507000 5 1 0.000000602 0.000000969 -0.000000540 6 1 -0.000000106 -0.000000117 -0.000000940 7 1 -0.000000424 0.000000377 -0.000000184 8 1 -0.000004255 -0.000000781 -0.000016592 ------------------------------------------------------------------- Cartesian Forces: Max 0.008230101 RMS 0.002737917 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008389449 RMS 0.002178490 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 220 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-06 DEPred=-2.49D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9893D-02 Trust test= 9.98D-01 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.03841 0.09879 0.10437 0.15382 Eigenvalues --- 0.16005 0.16717 0.19300 0.23534 0.27693 Eigenvalues --- 0.33525 0.34718 0.34808 0.35078 0.36241 Eigenvalues --- 0.40388 0.923381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.89456950D-03 Quartic linear search produced a step of -0.00303. Iteration 1 RMS(Cart)= 0.00008319 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70911 0.00000 -0.00000 0.00000 0.00000 2.70911 R2 2.06183 -0.00000 -0.00000 -0.00000 -0.00000 2.06183 R3 2.05434 0.00000 0.00000 0.00000 0.00000 2.05434 R4 2.06806 -0.00000 -0.00000 0.00000 0.00000 2.06806 R5 2.55434 0.00000 -0.00000 0.00001 0.00001 2.55435 R6 2.25381 -0.00000 0.00000 -0.00000 0.00000 2.25381 R7 2.08945 -0.00000 -0.00000 0.00000 0.00000 2.08945 A1 1.91223 -0.00000 -0.00000 -0.00001 -0.00001 1.91222 A2 1.86579 0.00000 0.00000 0.00001 0.00001 1.86580 A3 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A4 1.91873 -0.00000 -0.00000 0.00000 -0.00000 1.91873 A5 1.91520 0.00000 0.00000 -0.00000 -0.00000 1.91520 A6 1.91020 -0.00000 0.00000 -0.00000 -0.00000 1.91020 A7 2.02549 0.00000 0.00000 0.00001 0.00002 2.02551 A8 2.15291 0.00001 -0.00000 -0.00002 -0.00002 2.15289 A9 1.97059 -0.00004 0.00000 -0.00011 -0.00011 1.97049 A10 2.15946 0.00011 0.00000 0.00012 0.00013 2.15958 D1 1.43703 0.00000 0.00002 0.00012 0.00014 1.43717 D2 -2.76767 -0.00000 0.00002 0.00012 0.00014 -2.76753 D3 -0.68336 0.00000 0.00002 0.00012 0.00014 -0.68322 D4 -2.46091 -0.00839 -0.00000 0.00000 0.00000 -2.46091 D5 0.65850 -0.00462 -0.00002 0.00002 -0.00001 0.65850 D6 3.11703 0.00417 -0.00002 0.00001 -0.00001 3.11702 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-1.421849D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3517 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5627 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.9019 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2193 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.935 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7328 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4464 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0522 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3525 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.9067 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7277 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 82.3359 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -158.576 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -39.1539 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -141.0 -DE/DX = -0.0084 ! ! D5 D(1,2,3,8) 37.7293 -DE/DX = -0.0046 ! ! D6 D(2,3,4,8) 178.5926 -DE/DX = 0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412234 RMS(Int)= 0.00216904 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00216899 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216899 Iteration 1 RMS(Cart)= 0.00146459 RMS(Int)= 0.00077037 Iteration 2 RMS(Cart)= 0.00052026 RMS(Int)= 0.00085403 Iteration 3 RMS(Cart)= 0.00018479 RMS(Int)= 0.00091819 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094430 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095395 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095742 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095866 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095910 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095926 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092622 -0.084676 0.068860 2 8 0 1.085484 0.650091 0.796562 3 6 0 1.363682 0.200450 2.040558 4 8 0 1.553579 0.921744 2.971224 5 1 0 -0.901882 0.247457 0.370675 6 1 0 0.250722 0.128990 -0.985256 7 1 0 0.190865 -1.160919 0.241189 8 1 0 1.366224 -0.903136 2.108690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433600 0.000000 3 C 2.363151 1.351701 0.000000 4 O 3.401616 2.240996 1.192671 0.000000 5 H 1.091074 2.071984 2.814871 3.639616 0.000000 6 H 1.087111 2.035498 3.224800 4.240239 1.783558 7 H 1.094371 2.094884 2.542942 3.694260 1.787284 8 H 2.540245 2.052562 1.105691 2.027129 3.080400 6 7 8 6 H 0.000000 7 H 1.780903 0.000000 8 H 3.447047 2.221594 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.9476012 4.7760546 4.5829778 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7180349700 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003085 -0.001890 -0.004025 Rot= 1.000000 0.000035 0.000960 -0.000207 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131683384 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003912762 -0.003211115 -0.002012286 2 8 -0.002120323 0.004817527 0.001980859 3 6 -0.009296018 -0.001637302 0.001563363 4 8 0.007190777 0.000063657 -0.001502889 5 1 0.000009503 0.000005180 0.000039937 6 1 -0.000004525 -0.000004535 -0.000007954 7 1 0.000000086 -0.000026097 0.000002737 8 1 0.000307738 -0.000007314 -0.000063767 ------------------------------------------------------------------- Cartesian Forces: Max 0.009296018 RMS 0.002936200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008703559 RMS 0.002262370 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 221 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00189 0.03842 0.09879 0.10438 0.15381 Eigenvalues --- 0.16005 0.16716 0.19301 0.23534 0.27693 Eigenvalues --- 0.33525 0.34718 0.34808 0.35078 0.36241 Eigenvalues --- 0.40388 0.923381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.03162002D-06 EMin= 1.89460270D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00249491 RMS(Int)= 0.00000693 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70911 -0.00005 0.00000 0.00003 0.00003 2.70914 R2 2.06183 0.00000 0.00000 0.00003 0.00003 2.06186 R3 2.05434 0.00001 0.00000 -0.00002 -0.00002 2.05432 R4 2.06806 0.00003 0.00000 0.00011 0.00011 2.06817 R5 2.55435 0.00015 0.00000 0.00056 0.00056 2.55491 R6 2.25382 0.00001 0.00000 -0.00009 -0.00009 2.25373 R7 2.08945 0.00000 0.00000 0.00001 0.00001 2.08946 A1 1.91222 -0.00006 0.00000 0.00013 0.00013 1.91235 A2 1.86580 0.00003 0.00000 -0.00017 -0.00017 1.86562 A3 1.94114 0.00001 0.00000 -0.00000 -0.00000 1.94114 A4 1.91873 0.00002 0.00000 0.00009 0.00009 1.91882 A5 1.91520 0.00000 0.00000 -0.00001 -0.00001 1.91518 A6 1.91020 -0.00000 0.00000 -0.00003 -0.00003 1.91016 A7 2.02551 -0.00016 0.00000 -0.00115 -0.00115 2.02436 A8 2.15285 0.00015 0.00000 0.00041 0.00041 2.15325 A9 1.97056 -0.00009 0.00000 -0.00011 -0.00012 1.97044 A10 2.15937 0.00006 0.00000 -0.00010 -0.00011 2.15925 D1 1.43717 -0.00003 0.00000 -0.00723 -0.00723 1.42994 D2 -2.76753 -0.00002 0.00000 -0.00715 -0.00715 -2.77468 D3 -0.68322 0.00000 0.00000 -0.00730 -0.00730 -0.69052 D4 -2.44346 -0.00870 0.00000 0.00000 0.00000 -2.44346 D5 0.66811 -0.00452 0.00000 0.00718 0.00718 0.67529 D6 3.10834 0.00463 0.00000 0.00796 0.00796 3.11630 Item Value Threshold Converged? Maximum Force 0.000302 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.004722 0.001800 NO RMS Displacement 0.002498 0.001200 NO Predicted change in Energy=-2.509815D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093059 -0.084832 0.068583 2 8 0 1.087983 0.648275 0.795174 3 6 0 1.361624 0.200471 2.041165 4 8 0 1.552976 0.922868 2.970616 5 1 0 -0.900651 0.247207 0.373168 6 1 0 0.249006 0.130517 -0.985498 7 1 0 0.191225 -1.161462 0.238888 8 1 0 1.366074 -0.903043 2.110404 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433616 0.000000 3 C 2.362569 1.351999 0.000000 4 O 3.401266 2.241465 1.192624 0.000000 5 H 1.091092 2.072103 2.811100 3.636418 0.000000 6 H 1.087098 2.035374 3.225445 4.240164 1.783620 7 H 1.094428 2.094941 2.544189 3.696097 1.787337 8 H 2.541470 2.052743 1.105694 2.027029 3.078816 6 7 8 6 H 0.000000 7 H 1.780918 0.000000 8 H 3.449739 2.224775 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.9111137 4.7764596 4.5835836 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7140205873 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.46D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001460 -0.000733 -0.001419 Rot= 1.000000 0.000555 0.000400 0.000692 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131685889 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003857005 -0.003241660 -0.002011933 2 8 -0.002320917 0.004782035 0.002228956 3 6 -0.008390507 -0.001631721 0.001285460 4 8 0.006858558 0.000090963 -0.001483959 5 1 0.000000570 0.000000941 -0.000000522 6 1 -0.000000143 -0.000000115 -0.000000915 7 1 -0.000000429 0.000000376 -0.000000172 8 1 -0.000004136 -0.000000819 -0.000016915 ------------------------------------------------------------------- Cartesian Forces: Max 0.008390507 RMS 0.002788530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008517267 RMS 0.002211654 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 221 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.50D-06 DEPred=-2.51D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9619D-02 Trust test= 9.98D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03838 0.09879 0.10437 0.15383 Eigenvalues --- 0.16002 0.16714 0.19300 0.23536 0.27704 Eigenvalues --- 0.33526 0.34718 0.34808 0.35077 0.36249 Eigenvalues --- 0.40386 0.923391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.89967431D-03 Quartic linear search produced a step of -0.00291. Iteration 1 RMS(Cart)= 0.00008102 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70914 0.00000 -0.00000 0.00000 0.00000 2.70914 R2 2.06186 -0.00000 -0.00000 -0.00000 -0.00000 2.06186 R3 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R4 2.06817 -0.00000 -0.00000 0.00000 0.00000 2.06817 R5 2.55491 0.00000 -0.00000 0.00001 0.00001 2.55491 R6 2.25373 -0.00000 0.00000 -0.00000 0.00000 2.25373 R7 2.08946 -0.00000 -0.00000 0.00000 0.00000 2.08946 A1 1.91235 -0.00000 -0.00000 -0.00001 -0.00001 1.91235 A2 1.86562 0.00000 0.00000 0.00001 0.00001 1.86563 A3 1.94114 0.00000 0.00000 -0.00000 -0.00000 1.94114 A4 1.91882 -0.00000 -0.00000 0.00000 -0.00000 1.91882 A5 1.91518 0.00000 0.00000 -0.00000 -0.00000 1.91518 A6 1.91016 -0.00000 0.00000 -0.00000 -0.00000 1.91016 A7 2.02436 0.00000 0.00000 0.00001 0.00002 2.02438 A8 2.15325 0.00001 -0.00000 -0.00002 -0.00002 2.15323 A9 1.97044 -0.00004 0.00000 -0.00011 -0.00011 1.97033 A10 2.15925 0.00011 0.00000 0.00013 0.00013 2.15938 D1 1.42994 0.00000 0.00002 0.00011 0.00013 1.43007 D2 -2.77468 -0.00000 0.00002 0.00011 0.00013 -2.77455 D3 -0.69052 0.00000 0.00002 0.00012 0.00014 -0.69039 D4 -2.44346 -0.00852 -0.00000 0.00000 0.00000 -2.44346 D5 0.67529 -0.00469 -0.00002 0.00002 -0.00000 0.67529 D6 3.11630 0.00424 -0.00002 0.00002 -0.00001 3.11629 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000246 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.580242D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.352 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5698 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8924 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2192 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9404 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7319 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4444 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9874 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3722 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8978 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7161 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 81.9294 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -158.9777 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -39.564 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -140.0 -DE/DX = -0.0085 ! ! D5 D(1,2,3,8) 38.6914 -DE/DX = -0.0047 ! ! D6 D(2,3,4,8) 178.5508 -DE/DX = 0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412322 RMS(Int)= 0.00216899 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00216894 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216894 Iteration 1 RMS(Cart)= 0.00146484 RMS(Int)= 0.00077031 Iteration 2 RMS(Cart)= 0.00052032 RMS(Int)= 0.00085397 Iteration 3 RMS(Cart)= 0.00018480 RMS(Int)= 0.00091812 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094423 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095387 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095734 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095858 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095902 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092717 -0.084315 0.069122 2 8 0 1.091144 0.646319 0.793397 3 6 0 1.364486 0.199623 2.039854 4 8 0 1.542523 0.922669 2.971450 5 1 0 -0.899418 0.252026 0.374121 6 1 0 0.248398 0.128557 -0.985503 7 1 0 0.186983 -1.161004 0.241254 8 1 0 1.374466 -0.903876 2.108805 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433617 0.000000 3 C 2.362584 1.352002 0.000000 4 O 3.396978 2.241434 1.192629 0.000000 5 H 1.091092 2.072099 2.811170 3.627527 0.000000 6 H 1.087099 2.035382 3.225444 4.238260 1.783621 7 H 1.094429 2.094943 2.544166 3.692310 1.787337 8 H 2.544576 2.052724 1.105696 2.026985 3.084767 6 7 8 6 H 0.000000 7 H 1.780919 0.000000 8 H 3.450896 2.227998 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.6209131 4.7810126 4.5931294 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7257150978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.45D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003060 -0.001908 -0.004054 Rot= 1.000000 0.000029 0.000958 -0.000212 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131451187 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003938427 -0.003296563 -0.002020146 2 8 -0.002098130 0.004966763 0.002002131 3 6 -0.009455210 -0.001761360 0.001519864 4 8 0.007300161 0.000120844 -0.001474678 5 1 0.000008762 0.000004795 0.000039559 6 1 -0.000003844 -0.000004112 -0.000007541 7 1 0.000000077 -0.000025725 0.000002285 8 1 0.000309756 -0.000004641 -0.000061473 ------------------------------------------------------------------- Cartesian Forces: Max 0.009455210 RMS 0.002985633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008824448 RMS 0.002293724 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 222 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03838 0.09879 0.10437 0.15381 Eigenvalues --- 0.16002 0.16714 0.19300 0.23537 0.27704 Eigenvalues --- 0.33526 0.34718 0.34808 0.35077 0.36249 Eigenvalues --- 0.40386 0.923391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.07714882D-06 EMin= 1.89970623D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00247741 RMS(Int)= 0.00000684 Iteration 2 RMS(Cart)= 0.00000839 RMS(Int)= 0.00000291 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000291 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70914 -0.00005 0.00000 0.00003 0.00003 2.70918 R2 2.06187 0.00000 0.00000 0.00003 0.00003 2.06190 R3 2.05432 0.00001 0.00000 -0.00002 -0.00002 2.05430 R4 2.06817 0.00003 0.00000 0.00011 0.00011 2.06828 R5 2.55491 0.00016 0.00000 0.00057 0.00057 2.55549 R6 2.25374 0.00001 0.00000 -0.00009 -0.00009 2.25365 R7 2.08946 0.00000 0.00000 0.00000 0.00000 2.08947 A1 1.91235 -0.00005 0.00000 0.00013 0.00013 1.91248 A2 1.86563 0.00003 0.00000 -0.00018 -0.00018 1.86545 A3 1.94114 0.00001 0.00000 -0.00000 -0.00000 1.94114 A4 1.91882 0.00002 0.00000 0.00009 0.00009 1.91891 A5 1.91518 0.00000 0.00000 -0.00001 -0.00001 1.91517 A6 1.91016 -0.00000 0.00000 -0.00004 -0.00004 1.91013 A7 2.02438 -0.00016 0.00000 -0.00115 -0.00115 2.02323 A8 2.15319 0.00015 0.00000 0.00041 0.00041 2.15359 A9 1.97040 -0.00009 0.00000 -0.00010 -0.00011 1.97029 A10 2.15916 0.00007 0.00000 -0.00010 -0.00011 2.15905 D1 1.43007 -0.00003 0.00000 -0.00714 -0.00714 1.42293 D2 -2.77455 -0.00002 0.00000 -0.00706 -0.00706 -2.78161 D3 -0.69039 0.00000 0.00000 -0.00722 -0.00722 -0.69760 D4 -2.42601 -0.00882 0.00000 0.00000 0.00000 -2.42601 D5 0.68490 -0.00459 0.00000 0.00722 0.00722 0.69212 D6 3.10761 0.00469 0.00000 0.00799 0.00799 3.11561 Item Value Threshold Converged? Maximum Force 0.000304 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.004644 0.001800 NO RMS Displacement 0.002480 0.001200 NO Predicted change in Energy=-2.532419D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093135 -0.084468 0.068845 2 8 0 1.093601 0.644485 0.792035 3 6 0 1.362431 0.199624 2.040457 4 8 0 1.541912 0.923808 2.970830 5 1 0 -0.898205 0.251792 0.376571 6 1 0 0.246716 0.130091 -0.985733 7 1 0 0.187294 -1.161544 0.238957 8 1 0 1.374413 -0.903786 2.110539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433634 0.000000 3 C 2.362006 1.352305 0.000000 4 O 3.396629 2.241908 1.192581 0.000000 5 H 1.091110 2.072223 2.807439 3.624356 0.000000 6 H 1.087086 2.035258 3.226062 4.238149 1.783683 7 H 1.094485 2.095001 2.545413 3.694159 1.787390 8 H 2.545873 2.052912 1.105698 2.026883 3.083309 6 7 8 6 H 0.000000 7 H 1.780932 0.000000 8 H 3.453621 2.231258 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.5846009 4.7813986 4.5937309 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7215137244 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.45D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001426 -0.000741 -0.001408 Rot= 1.000000 0.000552 0.000397 0.000688 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131453715 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003883313 -0.003325797 -0.002021209 2 8 -0.002302257 0.004927795 0.002252320 3 6 -0.008542210 -0.001748243 0.001246072 4 8 0.006965253 0.000145907 -0.001458379 5 1 0.000000549 0.000000924 -0.000000493 6 1 -0.000000195 -0.000000112 -0.000000906 7 1 -0.000000440 0.000000383 -0.000000168 8 1 -0.000004013 -0.000000857 -0.000017236 ------------------------------------------------------------------- Cartesian Forces: Max 0.008542210 RMS 0.002836698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008636449 RMS 0.002242573 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 222 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.53D-06 DEPred=-2.53D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9380D-02 Trust test= 9.98D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03834 0.09879 0.10437 0.15383 Eigenvalues --- 0.15999 0.16712 0.19300 0.23538 0.27714 Eigenvalues --- 0.33528 0.34717 0.34808 0.35077 0.36257 Eigenvalues --- 0.40384 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.90453022D-03 Quartic linear search produced a step of -0.00279. Iteration 1 RMS(Cart)= 0.00007783 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70918 0.00000 -0.00000 0.00000 0.00000 2.70918 R2 2.06190 -0.00000 -0.00000 -0.00000 -0.00000 2.06190 R3 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R4 2.06828 -0.00000 -0.00000 0.00000 0.00000 2.06828 R5 2.55549 0.00000 -0.00000 0.00001 0.00001 2.55549 R6 2.25365 -0.00000 0.00000 0.00000 0.00000 2.25365 R7 2.08947 -0.00000 -0.00000 0.00000 0.00000 2.08947 A1 1.91248 -0.00000 -0.00000 -0.00001 -0.00001 1.91247 A2 1.86545 0.00000 0.00000 0.00001 0.00001 1.86546 A3 1.94114 0.00000 0.00000 0.00000 0.00000 1.94114 A4 1.91891 -0.00000 -0.00000 -0.00000 -0.00000 1.91891 A5 1.91517 0.00000 0.00000 -0.00000 -0.00000 1.91517 A6 1.91013 -0.00000 0.00000 -0.00000 -0.00000 1.91012 A7 2.02323 0.00000 0.00000 0.00001 0.00002 2.02325 A8 2.15359 0.00001 -0.00000 -0.00002 -0.00002 2.15357 A9 1.97029 -0.00004 0.00000 -0.00011 -0.00011 1.97018 A10 2.15905 0.00011 0.00000 0.00013 0.00013 2.15918 D1 1.42293 0.00000 0.00002 0.00010 0.00012 1.42305 D2 -2.78161 -0.00000 0.00002 0.00010 0.00012 -2.78149 D3 -0.69760 0.00000 0.00002 0.00011 0.00013 -0.69748 D4 -2.42601 -0.00864 -0.00000 0.00000 0.00000 -2.42601 D5 0.69212 -0.00476 -0.00002 0.00002 -0.00000 0.69212 D6 3.11561 0.00429 -0.00002 0.00002 -0.00001 3.11560 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000242 0.001800 YES RMS Displacement 0.000078 0.001200 YES Predicted change in Energy=-1.746332D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4336 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3523 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.577 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8827 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2192 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9457 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7312 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4422 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9225 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.3918 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8893 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.7043 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 81.5277 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -159.3747 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -39.9697 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -139.0 -DE/DX = -0.0086 ! ! D5 D(1,2,3,8) 39.6555 -DE/DX = -0.0048 ! ! D6 D(2,3,4,8) 178.5111 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412411 RMS(Int)= 0.00216894 Iteration 2 RMS(Cart)= 0.00001541 RMS(Int)= 0.00216889 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216889 Iteration 1 RMS(Cart)= 0.00146509 RMS(Int)= 0.00077026 Iteration 2 RMS(Cart)= 0.00052039 RMS(Int)= 0.00085391 Iteration 3 RMS(Cart)= 0.00018482 RMS(Int)= 0.00091805 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094415 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095379 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095726 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095850 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095894 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092798 -0.083944 0.069388 2 8 0 1.096745 0.642509 0.790266 3 6 0 1.365285 0.198780 2.039157 4 8 0 1.531440 0.923531 2.971567 5 1 0 -0.896949 0.256609 0.377521 6 1 0 0.246108 0.128151 -0.985729 7 1 0 0.183058 -1.161065 0.241327 8 1 0 1.382812 -0.904573 2.109005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433636 0.000000 3 C 2.362022 1.352308 0.000000 4 O 3.392247 2.241876 1.192586 0.000000 5 H 1.091110 2.072220 2.807505 3.615375 0.000000 6 H 1.087088 2.035266 3.226063 4.236142 1.783684 7 H 1.094486 2.095003 2.545394 3.690242 1.787391 8 H 2.549040 2.052893 1.105701 2.026837 3.089287 6 7 8 6 H 0.000000 7 H 1.780932 0.000000 8 H 3.454850 2.234596 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.2936567 4.7860664 4.6035011 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7335210369 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003036 -0.001926 -0.004083 Rot= 1.000000 0.000022 0.000956 -0.000217 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131215890 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003959100 -0.003379087 -0.002025477 2 8 -0.002072269 0.005112372 0.002020967 3 6 -0.009605503 -0.001886753 0.001473920 4 8 0.007401913 0.000179946 -0.001444095 5 1 0.000008006 0.000004405 0.000039162 6 1 -0.000003162 -0.000003685 -0.000007125 7 1 0.000000079 -0.000025315 0.000001830 8 1 0.000311835 -0.000001882 -0.000059182 ------------------------------------------------------------------- Cartesian Forces: Max 0.009605503 RMS 0.003032583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008936543 RMS 0.002322795 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 223 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03835 0.09879 0.10437 0.15381 Eigenvalues --- 0.15998 0.16711 0.19300 0.23539 0.27714 Eigenvalues --- 0.33527 0.34717 0.34808 0.35077 0.36257 Eigenvalues --- 0.40384 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.12563665D-06 EMin= 1.90456089D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246329 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000831 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000294 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70918 -0.00005 0.00000 0.00004 0.00004 2.70922 R2 2.06190 0.00001 0.00000 0.00003 0.00003 2.06193 R3 2.05430 0.00001 0.00000 -0.00002 -0.00002 2.05428 R4 2.06828 0.00003 0.00000 0.00010 0.00010 2.06838 R5 2.55549 0.00016 0.00000 0.00058 0.00058 2.55608 R6 2.25366 0.00001 0.00000 -0.00009 -0.00009 2.25357 R7 2.08947 0.00000 0.00000 -0.00000 -0.00000 2.08947 A1 1.91247 -0.00005 0.00000 0.00014 0.00014 1.91261 A2 1.86546 0.00002 0.00000 -0.00018 -0.00018 1.86528 A3 1.94114 0.00001 0.00000 0.00000 0.00000 1.94114 A4 1.91891 0.00002 0.00000 0.00009 0.00009 1.91900 A5 1.91517 0.00000 0.00000 -0.00001 -0.00001 1.91516 A6 1.91012 -0.00000 0.00000 -0.00004 -0.00004 1.91009 A7 2.02325 -0.00017 0.00000 -0.00115 -0.00115 2.02210 A8 2.15353 0.00015 0.00000 0.00041 0.00040 2.15393 A9 1.97025 -0.00010 0.00000 -0.00010 -0.00011 1.97015 A10 2.15895 0.00007 0.00000 -0.00010 -0.00011 2.15884 D1 1.42305 -0.00003 0.00000 -0.00706 -0.00706 1.41599 D2 -2.78149 -0.00002 0.00000 -0.00698 -0.00698 -2.78847 D3 -0.69748 -0.00000 0.00000 -0.00714 -0.00714 -0.70462 D4 -2.40855 -0.00894 0.00000 0.00000 0.00000 -2.40855 D5 0.70173 -0.00465 0.00000 0.00725 0.00726 0.70898 D6 3.10692 0.00475 0.00000 0.00804 0.00804 3.11496 Item Value Threshold Converged? Maximum Force 0.000305 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.004569 0.001800 NO RMS Displacement 0.002466 0.001200 NO Predicted change in Energy=-2.556503D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093198 -0.084095 0.069110 2 8 0 1.099163 0.640655 0.788929 3 6 0 1.363233 0.198760 2.039756 4 8 0 1.530823 0.924685 2.970934 5 1 0 -0.895753 0.256389 0.379928 6 1 0 0.244457 0.129694 -0.985948 7 1 0 0.183321 -1.161604 0.239030 8 1 0 1.382855 -0.904483 2.110761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433655 0.000000 3 C 2.361449 1.352617 0.000000 4 O 3.391900 2.242354 1.192537 0.000000 5 H 1.091128 2.072350 2.803813 3.612230 0.000000 6 H 1.087076 2.035139 3.226657 4.235996 1.783746 7 H 1.094541 2.095064 2.546644 3.692108 1.787445 8 H 2.550410 2.053089 1.105700 2.026733 3.087955 6 7 8 6 H 0.000000 7 H 1.780943 0.000000 8 H 3.457612 2.237939 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 39.2575635 4.7864318 4.6040972 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7291289161 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001393 -0.000749 -0.001397 Rot= 1.000000 0.000550 0.000394 0.000685 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131218442 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003904668 -0.003406987 -0.002027906 2 8 -0.002280048 0.005069941 0.002273077 3 6 -0.008684784 -0.001865926 0.001204273 4 8 0.007064213 0.000202674 -0.001430369 5 1 0.000000528 0.000000906 -0.000000465 6 1 -0.000000248 -0.000000105 -0.000000897 7 1 -0.000000450 0.000000392 -0.000000165 8 1 -0.000003878 -0.000000896 -0.000017548 ------------------------------------------------------------------- Cartesian Forces: Max 0.008684784 RMS 0.002882303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008746727 RMS 0.002271177 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 223 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-06 DEPred=-2.56D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9177D-02 Trust test= 9.98D-01 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.03831 0.09879 0.10437 0.15383 Eigenvalues --- 0.15996 0.16709 0.19301 0.23542 0.27726 Eigenvalues --- 0.33529 0.34717 0.34808 0.35077 0.36265 Eigenvalues --- 0.40382 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.90917024D-03 Quartic linear search produced a step of -0.00267. Iteration 1 RMS(Cart)= 0.00007498 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70922 0.00000 -0.00000 0.00000 0.00000 2.70922 R2 2.06193 -0.00000 -0.00000 -0.00000 -0.00000 2.06193 R3 2.05428 0.00000 0.00000 0.00000 0.00000 2.05428 R4 2.06838 -0.00000 -0.00000 0.00000 0.00000 2.06838 R5 2.55608 0.00000 -0.00000 0.00001 0.00001 2.55608 R6 2.25357 -0.00000 0.00000 0.00000 0.00000 2.25357 R7 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08948 A1 1.91261 -0.00000 -0.00000 -0.00001 -0.00001 1.91261 A2 1.86528 0.00000 0.00000 0.00001 0.00001 1.86529 A3 1.94114 0.00000 -0.00000 0.00000 0.00000 1.94114 A4 1.91900 -0.00000 -0.00000 -0.00000 -0.00000 1.91900 A5 1.91516 0.00000 0.00000 -0.00000 -0.00000 1.91516 A6 1.91009 -0.00000 0.00000 -0.00000 -0.00000 1.91008 A7 2.02210 0.00000 0.00000 0.00001 0.00002 2.02211 A8 2.15393 0.00002 -0.00000 -0.00002 -0.00002 2.15391 A9 1.97015 -0.00005 0.00000 -0.00011 -0.00011 1.97003 A10 2.15884 0.00012 0.00000 0.00013 0.00013 2.15897 D1 1.41599 0.00000 0.00002 0.00010 0.00012 1.41611 D2 -2.78847 -0.00000 0.00002 0.00010 0.00012 -2.78835 D3 -0.70462 0.00000 0.00002 0.00010 0.00012 -0.70450 D4 -2.40855 -0.00875 -0.00000 0.00000 0.00000 -2.40855 D5 0.70898 -0.00482 -0.00002 0.00002 -0.00000 0.70898 D6 3.11496 0.00435 -0.00002 0.00002 -0.00001 3.11495 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000238 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-1.910238D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3526 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5846 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8726 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2193 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9509 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7306 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4399 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8576 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4113 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8811 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6923 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 81.1303 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -159.7676 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -40.3715 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -138.0 -DE/DX = -0.0087 ! ! D5 D(1,2,3,8) 40.6218 -DE/DX = -0.0048 ! ! D6 D(2,3,4,8) 178.4738 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412500 RMS(Int)= 0.00216889 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00216884 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216884 Iteration 1 RMS(Cart)= 0.00146534 RMS(Int)= 0.00077020 Iteration 2 RMS(Cart)= 0.00052045 RMS(Int)= 0.00085385 Iteration 3 RMS(Cart)= 0.00018483 RMS(Int)= 0.00091797 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094407 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095371 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095718 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095842 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095886 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092865 -0.083564 0.069657 2 8 0 1.102291 0.638660 0.787168 3 6 0 1.366079 0.197922 2.038466 4 8 0 1.520333 0.924330 2.971575 5 1 0 -0.894475 0.261206 0.380873 6 1 0 0.243850 0.127774 -0.985936 7 1 0 0.179093 -1.161103 0.241404 8 1 0 1.391261 -0.905224 2.109292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433656 0.000000 3 C 2.361465 1.352620 0.000000 4 O 3.387424 2.242321 1.192542 0.000000 5 H 1.091129 2.072347 2.803877 3.603161 0.000000 6 H 1.087077 2.035147 3.226659 4.233888 1.783747 7 H 1.094542 2.095066 2.546628 3.688060 1.787446 8 H 2.553638 2.053069 1.105703 2.026686 3.093958 6 7 8 6 H 0.000000 7 H 1.780944 0.000000 8 H 3.458912 2.241390 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9661346 4.7912161 4.6140886 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7414495190 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.003012 -0.001944 -0.004112 Rot= 1.000000 0.000015 0.000953 -0.000221 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130977737 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003974758 -0.003458476 -0.002028283 2 8 -0.002042873 0.005253945 0.002037345 3 6 -0.009746448 -0.002013122 0.001425703 4 8 0.007495746 0.000240791 -0.001411266 5 1 0.000007247 0.000004016 0.000038756 6 1 -0.000002490 -0.000003257 -0.000006718 7 1 0.000000089 -0.000024862 0.000001366 8 1 0.000313971 0.000000966 -0.000056902 ------------------------------------------------------------------- Cartesian Forces: Max 0.009746448 RMS 0.003076932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009039577 RMS 0.002349513 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 224 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.03831 0.09879 0.10437 0.15381 Eigenvalues --- 0.15995 0.16709 0.19301 0.23542 0.27726 Eigenvalues --- 0.33529 0.34717 0.34808 0.35077 0.36265 Eigenvalues --- 0.40382 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.17715199D-06 EMin= 1.90919971D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245322 RMS(Int)= 0.00000672 Iteration 2 RMS(Cart)= 0.00000824 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000297 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70922 -0.00005 0.00000 0.00004 0.00004 2.70926 R2 2.06193 0.00001 0.00000 0.00004 0.00004 2.06197 R3 2.05428 0.00001 0.00000 -0.00002 -0.00002 2.05426 R4 2.06838 0.00002 0.00000 0.00010 0.00010 2.06849 R5 2.55608 0.00016 0.00000 0.00059 0.00059 2.55668 R6 2.25358 0.00001 0.00000 -0.00009 -0.00009 2.25348 R7 2.08948 0.00000 0.00000 -0.00000 -0.00000 2.08947 A1 1.91261 -0.00005 0.00000 0.00014 0.00014 1.91275 A2 1.86529 0.00002 0.00000 -0.00019 -0.00019 1.86510 A3 1.94114 0.00001 0.00000 0.00000 0.00000 1.94115 A4 1.91900 0.00002 0.00000 0.00009 0.00009 1.91909 A5 1.91516 0.00000 0.00000 -0.00001 -0.00001 1.91515 A6 1.91008 -0.00000 0.00000 -0.00004 -0.00004 1.91004 A7 2.02211 -0.00017 0.00000 -0.00115 -0.00115 2.02097 A8 2.15387 0.00015 0.00000 0.00041 0.00040 2.15427 A9 1.97011 -0.00010 0.00000 -0.00009 -0.00010 1.97001 A10 2.15874 0.00007 0.00000 -0.00010 -0.00011 2.15863 D1 1.41611 -0.00003 0.00000 -0.00698 -0.00698 1.40912 D2 -2.78835 -0.00002 0.00000 -0.00691 -0.00691 -2.79526 D3 -0.70450 -0.00000 0.00000 -0.00707 -0.00707 -0.71157 D4 -2.39110 -0.00904 0.00000 0.00000 0.00000 -2.39110 D5 0.71859 -0.00470 0.00000 0.00729 0.00730 0.72589 D6 3.10627 0.00480 0.00000 0.00808 0.00808 3.11435 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004497 0.001800 NO RMS Displacement 0.002456 0.001200 NO Predicted change in Energy=-2.582104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093247 -0.083714 0.069378 2 8 0 1.104671 0.636783 0.785855 3 6 0 1.364029 0.197881 2.039063 4 8 0 1.519710 0.925499 2.970928 5 1 0 -0.893296 0.260998 0.383241 6 1 0 0.242229 0.129328 -0.986145 7 1 0 0.179309 -1.161642 0.239104 8 1 0 1.391398 -0.905134 2.111076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433679 0.000000 3 C 2.360898 1.352934 0.000000 4 O 3.387079 2.242802 1.192493 0.000000 5 H 1.091147 2.072482 2.800222 3.600040 0.000000 6 H 1.087065 2.035019 3.227230 4.233707 1.783808 7 H 1.094596 2.095128 2.547884 3.689946 1.787501 8 H 2.555084 2.053273 1.105701 2.026580 3.092749 6 7 8 6 H 0.000000 7 H 1.780954 0.000000 8 H 3.461716 2.244824 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.9303077 4.7915589 4.6146779 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7368629286 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.42D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001361 -0.000759 -0.001387 Rot= 1.000000 0.000548 0.000391 0.000682 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130980315 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003921022 -0.003484999 -0.002032012 2 8 -0.002254396 0.005208078 0.002291157 3 6 -0.008817798 -0.001984410 0.001160234 4 8 0.007155152 0.000261075 -0.001400048 5 1 0.000000502 0.000000885 -0.000000441 6 1 -0.000000297 -0.000000095 -0.000000881 7 1 -0.000000455 0.000000402 -0.000000160 8 1 -0.000003729 -0.000000935 -0.000017849 ------------------------------------------------------------------- Cartesian Forces: Max 0.008817798 RMS 0.002925227 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008847831 RMS 0.002297398 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 224 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.58D-06 DEPred=-2.58D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.9016D-02 Trust test= 9.98D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.03826 0.09878 0.10436 0.15384 Eigenvalues --- 0.15993 0.16707 0.19301 0.23545 0.27738 Eigenvalues --- 0.33530 0.34716 0.34808 0.35076 0.36273 Eigenvalues --- 0.40379 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.91365926D-03 Quartic linear search produced a step of -0.00255. Iteration 1 RMS(Cart)= 0.00007294 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70926 0.00000 -0.00000 0.00000 0.00000 2.70926 R2 2.06197 -0.00000 -0.00000 -0.00000 -0.00000 2.06197 R3 2.05426 0.00000 0.00000 0.00000 0.00000 2.05426 R4 2.06849 -0.00000 -0.00000 0.00000 0.00000 2.06849 R5 2.55668 0.00000 -0.00000 0.00001 0.00001 2.55668 R6 2.25348 -0.00000 0.00000 0.00000 0.00000 2.25349 R7 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08948 A1 1.91275 -0.00000 -0.00000 -0.00001 -0.00001 1.91274 A2 1.86510 0.00000 0.00000 0.00001 0.00001 1.86511 A3 1.94115 0.00000 -0.00000 0.00000 0.00000 1.94115 A4 1.91909 -0.00000 -0.00000 -0.00000 -0.00000 1.91909 A5 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A6 1.91004 -0.00000 0.00000 -0.00000 -0.00000 1.91004 A7 2.02097 0.00000 0.00000 0.00002 0.00002 2.02098 A8 2.15427 0.00002 -0.00000 -0.00002 -0.00002 2.15425 A9 1.97001 -0.00005 0.00000 -0.00011 -0.00011 1.96989 A10 2.15863 0.00012 0.00000 0.00013 0.00013 2.15876 D1 1.40912 0.00000 0.00002 0.00009 0.00011 1.40923 D2 -2.79526 -0.00000 0.00002 0.00009 0.00011 -2.79515 D3 -0.71157 0.00000 0.00002 0.00009 0.00011 -0.71146 D4 -2.39110 -0.00885 -0.00000 0.00000 0.00000 -2.39110 D5 0.72589 -0.00487 -0.00002 0.00002 -0.00000 0.72589 D6 3.11435 0.00440 -0.00002 0.00002 -0.00001 3.11435 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000235 0.001800 YES RMS Displacement 0.000073 0.001200 YES Predicted change in Energy=-2.069384D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.5925 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8623 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2195 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9559 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7302 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4375 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7928 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4306 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8732 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6802 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 80.7368 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -160.1568 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -40.7699 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -137.0 -DE/DX = -0.0088 ! ! D5 D(1,2,3,8) 41.5903 -DE/DX = -0.0049 ! ! D6 D(2,3,4,8) 178.4392 -DE/DX = 0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412589 RMS(Int)= 0.00216884 Iteration 2 RMS(Cart)= 0.00001540 RMS(Int)= 0.00216878 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216878 Iteration 1 RMS(Cart)= 0.00146558 RMS(Int)= 0.00077014 Iteration 2 RMS(Cart)= 0.00052051 RMS(Int)= 0.00085378 Iteration 3 RMS(Cart)= 0.00018484 RMS(Int)= 0.00091789 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094399 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095362 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095709 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095833 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095877 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092919 -0.083176 0.069929 2 8 0 1.107781 0.634770 0.784103 3 6 0 1.366868 0.197047 2.037783 4 8 0 1.509203 0.925064 2.971475 5 1 0 -0.891995 0.265813 0.384180 6 1 0 0.241623 0.127426 -0.986124 7 1 0 0.175087 -1.161119 0.241483 8 1 0 1.399810 -0.905826 2.109671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433680 0.000000 3 C 2.360915 1.352938 0.000000 4 O 3.382511 2.242768 1.192498 0.000000 5 H 1.091148 2.072479 2.800284 3.590885 0.000000 6 H 1.087067 2.035026 3.227233 4.231499 1.783809 7 H 1.094597 2.095131 2.547871 3.685768 1.787501 8 H 2.558372 2.053253 1.105704 2.026532 3.098778 6 7 8 6 H 0.000000 7 H 1.780954 0.000000 8 H 3.463085 2.248388 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.6386424 4.7964618 4.6248870 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7494969630 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.41D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002987 -0.001962 -0.004140 Rot= 1.000000 0.000008 0.000951 -0.000226 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130736981 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003985371 -0.003534509 -0.002028566 2 8 -0.002010068 0.005391070 0.002051226 3 6 -0.009877606 -0.002140093 0.001375384 4 8 0.007581380 0.000303190 -0.001376319 5 1 0.000006487 0.000003631 0.000038343 6 1 -0.000001831 -0.000002828 -0.000006326 7 1 0.000000107 -0.000024365 0.000000892 8 1 0.000316161 0.000003903 -0.000054634 ------------------------------------------------------------------- Cartesian Forces: Max 0.009877606 RMS 0.003118560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009133286 RMS 0.002373809 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 225 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.03827 0.09878 0.10436 0.15382 Eigenvalues --- 0.15993 0.16707 0.19301 0.23546 0.27738 Eigenvalues --- 0.33530 0.34716 0.34808 0.35076 0.36273 Eigenvalues --- 0.40380 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.23178208D-06 EMin= 1.91368756D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244687 RMS(Int)= 0.00000667 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000300 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000300 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70926 -0.00005 0.00000 0.00005 0.00005 2.70931 R2 2.06197 0.00001 0.00000 0.00004 0.00004 2.06201 R3 2.05426 0.00001 0.00000 -0.00002 -0.00002 2.05424 R4 2.06849 0.00002 0.00000 0.00010 0.00010 2.06859 R5 2.55668 0.00016 0.00000 0.00060 0.00060 2.55728 R6 2.25349 0.00001 0.00000 -0.00009 -0.00009 2.25340 R7 2.08948 0.00000 0.00000 -0.00001 -0.00001 2.08947 A1 1.91274 -0.00005 0.00000 0.00015 0.00015 1.91289 A2 1.86511 0.00002 0.00000 -0.00019 -0.00019 1.86491 A3 1.94115 0.00001 0.00000 0.00000 0.00000 1.94115 A4 1.91909 0.00002 0.00000 0.00009 0.00009 1.91918 A5 1.91515 0.00000 0.00000 -0.00001 -0.00001 1.91515 A6 1.91004 -0.00000 0.00000 -0.00004 -0.00004 1.91000 A7 2.02098 -0.00017 0.00000 -0.00115 -0.00115 2.01984 A8 2.15420 0.00015 0.00000 0.00041 0.00040 2.15460 A9 1.96997 -0.00010 0.00000 -0.00009 -0.00009 1.96988 A10 2.15853 0.00008 0.00000 -0.00010 -0.00011 2.15841 D1 1.40923 -0.00003 0.00000 -0.00691 -0.00691 1.40232 D2 -2.79515 -0.00002 0.00000 -0.00684 -0.00684 -2.80199 D3 -0.71146 -0.00000 0.00000 -0.00701 -0.00701 -0.71847 D4 -2.37365 -0.00913 0.00000 0.00000 0.00000 -2.37365 D5 0.73550 -0.00475 0.00000 0.00734 0.00734 0.74284 D6 3.10567 0.00485 0.00000 0.00813 0.00813 3.11379 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.004428 0.001800 NO RMS Displacement 0.002450 0.001200 NO Predicted change in Energy=-2.609264D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093283 -0.083325 0.069647 2 8 0 1.110125 0.632868 0.782814 3 6 0 1.364819 0.196985 2.038378 4 8 0 1.508577 0.926251 2.970813 5 1 0 -0.890832 0.265616 0.386511 6 1 0 0.240030 0.128995 -0.986324 7 1 0 0.175256 -1.161657 0.239175 8 1 0 1.400040 -0.905734 2.111485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433704 0.000000 3 C 2.360355 1.353257 0.000000 4 O 3.382169 2.243252 1.192448 0.000000 5 H 1.091167 2.072621 2.796665 3.587788 0.000000 6 H 1.087055 2.034896 3.227784 4.231284 1.783870 7 H 1.094650 2.095195 2.549137 3.687676 1.787557 8 H 2.559897 2.053464 1.105700 2.026424 3.097691 6 7 8 6 H 0.000000 7 H 1.780962 0.000000 8 H 3.465935 2.251918 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.6031298 4.7967801 4.6254678 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7447116960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001329 -0.000769 -0.001377 Rot= 1.000000 0.000547 0.000389 0.000680 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130739586 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003932356 -0.003559621 -0.002033531 2 8 -0.002225431 0.005341794 0.002306526 3 6 -0.008940808 -0.002103319 0.001114135 4 8 0.007237785 0.000320923 -0.001367546 5 1 0.000000480 0.000000865 -0.000000415 6 1 -0.000000351 -0.000000082 -0.000000870 7 1 -0.000000460 0.000000415 -0.000000159 8 1 -0.000003572 -0.000000975 -0.000018140 ------------------------------------------------------------------- Cartesian Forces: Max 0.008940808 RMS 0.002965350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008939494 RMS 0.002321165 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 225 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.61D-06 DEPred=-2.61D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8893D-02 Trust test= 9.98D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.03822 0.09878 0.10436 0.15384 Eigenvalues --- 0.15990 0.16705 0.19301 0.23549 0.27751 Eigenvalues --- 0.33531 0.34716 0.34808 0.35076 0.36282 Eigenvalues --- 0.40377 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.91799380D-03 Quartic linear search produced a step of -0.00242. Iteration 1 RMS(Cart)= 0.00007075 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70931 0.00000 -0.00000 0.00000 0.00000 2.70931 R2 2.06201 -0.00000 -0.00000 -0.00000 -0.00000 2.06201 R3 2.05424 0.00000 0.00000 0.00000 0.00000 2.05424 R4 2.06859 -0.00000 -0.00000 0.00000 0.00000 2.06859 R5 2.55728 0.00000 -0.00000 0.00001 0.00001 2.55729 R6 2.25340 -0.00000 0.00000 0.00000 0.00000 2.25340 R7 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08948 A1 1.91289 -0.00000 -0.00000 -0.00001 -0.00001 1.91289 A2 1.86491 0.00000 0.00000 0.00001 0.00001 1.86492 A3 1.94115 0.00000 -0.00000 0.00000 0.00000 1.94115 A4 1.91918 -0.00000 -0.00000 -0.00000 -0.00000 1.91918 A5 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91515 A6 1.91000 -0.00000 0.00000 -0.00000 -0.00000 1.91000 A7 2.01984 0.00000 0.00000 0.00002 0.00002 2.01986 A8 2.15460 0.00002 -0.00000 -0.00002 -0.00002 2.15458 A9 1.96988 -0.00005 0.00000 -0.00012 -0.00011 1.96976 A10 2.15841 0.00013 0.00000 0.00014 0.00014 2.15855 D1 1.40232 0.00000 0.00002 0.00009 0.00010 1.40242 D2 -2.80199 -0.00000 0.00002 0.00009 0.00010 -2.80189 D3 -0.71847 0.00000 0.00002 0.00009 0.00011 -0.71836 D4 -2.37365 -0.00894 -0.00000 0.00000 0.00000 -2.37365 D5 0.74284 -0.00492 -0.00002 0.00002 -0.00000 0.74284 D6 3.11379 0.00445 -0.00002 0.00002 -0.00000 3.11379 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000231 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-2.229411D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0871 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3533 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6008 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8515 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2197 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9609 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7299 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4349 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7282 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4497 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8656 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.668 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 80.3469 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -160.5424 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -41.1651 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -136.0 -DE/DX = -0.0089 ! ! D5 D(1,2,3,8) 42.5614 -DE/DX = -0.0049 ! ! D6 D(2,3,4,8) 178.4073 -DE/DX = 0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412678 RMS(Int)= 0.00216878 Iteration 2 RMS(Cart)= 0.00001539 RMS(Int)= 0.00216873 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216873 Iteration 1 RMS(Cart)= 0.00146583 RMS(Int)= 0.00077008 Iteration 2 RMS(Cart)= 0.00052057 RMS(Int)= 0.00085371 Iteration 3 RMS(Cart)= 0.00018485 RMS(Int)= 0.00091781 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094390 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095353 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095700 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095824 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095868 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092960 -0.082780 0.070202 2 8 0 1.113218 0.630837 0.781070 3 6 0 1.367650 0.196157 2.037108 4 8 0 1.498054 0.925735 2.971267 5 1 0 -0.889509 0.270430 0.387445 6 1 0 0.239426 0.127112 -0.986295 7 1 0 0.171041 -1.161113 0.241560 8 1 0 1.408458 -0.906377 2.110144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433705 0.000000 3 C 2.360373 1.353260 0.000000 4 O 3.377510 2.243218 1.192453 0.000000 5 H 1.091167 2.072618 2.796725 3.578550 0.000000 6 H 1.087057 2.034903 3.227789 4.228976 1.783871 7 H 1.094651 2.095198 2.549127 3.683368 1.787558 8 H 2.563243 2.053444 1.105703 2.026375 3.103743 6 7 8 6 H 0.000000 7 H 1.780962 0.000000 8 H 3.467372 2.255593 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.3114683 4.8018042 4.6358902 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7576595724 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002963 -0.001980 -0.004168 Rot= 1.000000 0.000001 0.000948 -0.000232 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130493881 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003990894 -0.003606950 -0.002026320 2 8 -0.001973970 0.005523343 0.002062549 3 6 -0.009998559 -0.002267283 0.001323134 4 8 0.007658545 0.000366936 -0.001339376 5 1 0.000005721 0.000003242 0.000037915 6 1 -0.000001179 -0.000002396 -0.000005939 7 1 0.000000140 -0.000023824 0.000000413 8 1 0.000318407 0.000006932 -0.000052377 ------------------------------------------------------------------- Cartesian Forces: Max 0.009998559 RMS 0.003157345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009217405 RMS 0.002395616 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 226 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.03822 0.09878 0.10436 0.15382 Eigenvalues --- 0.15990 0.16705 0.19301 0.23550 0.27751 Eigenvalues --- 0.33531 0.34716 0.34808 0.35076 0.36282 Eigenvalues --- 0.40377 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.28961307D-06 EMin= 1.91802096D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244362 RMS(Int)= 0.00000663 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000304 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70931 -0.00005 0.00000 0.00005 0.00005 2.70936 R2 2.06201 0.00001 0.00000 0.00004 0.00004 2.06204 R3 2.05424 0.00001 0.00000 -0.00002 -0.00002 2.05422 R4 2.06859 0.00002 0.00000 0.00010 0.00010 2.06869 R5 2.55729 0.00016 0.00000 0.00061 0.00061 2.55790 R6 2.25341 0.00001 0.00000 -0.00010 -0.00010 2.25331 R7 2.08948 0.00000 0.00000 -0.00001 -0.00001 2.08947 A1 1.91289 -0.00005 0.00000 0.00016 0.00016 1.91304 A2 1.86492 0.00002 0.00000 -0.00020 -0.00020 1.86472 A3 1.94115 0.00001 0.00000 0.00001 0.00001 1.94116 A4 1.91918 0.00002 0.00000 0.00008 0.00008 1.91926 A5 1.91515 0.00000 0.00000 -0.00000 -0.00000 1.91514 A6 1.91000 -0.00000 0.00000 -0.00004 -0.00004 1.90995 A7 2.01986 -0.00017 0.00000 -0.00114 -0.00114 2.01872 A8 2.15453 0.00015 0.00000 0.00041 0.00040 2.15493 A9 1.96984 -0.00010 0.00000 -0.00008 -0.00009 1.96975 A10 2.15831 0.00008 0.00000 -0.00010 -0.00011 2.15820 D1 1.40242 -0.00003 0.00000 -0.00685 -0.00685 1.39557 D2 -2.80189 -0.00002 0.00000 -0.00678 -0.00678 -2.80867 D3 -0.71836 -0.00000 0.00000 -0.00695 -0.00695 -0.72532 D4 -2.35620 -0.00922 0.00000 0.00000 0.00000 -2.35619 D5 0.75245 -0.00479 0.00000 0.00738 0.00739 0.75983 D6 3.10511 0.00489 0.00000 0.00818 0.00818 3.11329 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.004384 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-2.638027D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093305 -0.082928 0.069918 2 8 0 1.115525 0.628908 0.779805 3 6 0 1.365602 0.196073 2.037702 4 8 0 1.497425 0.926941 2.970589 5 1 0 -0.888364 0.270242 0.389739 6 1 0 0.237859 0.128696 -0.986486 7 1 0 0.171164 -1.161651 0.239240 8 1 0 1.408780 -0.906281 2.111992 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433731 0.000000 3 C 2.359822 1.353584 0.000000 4 O 3.377171 2.243704 1.192402 0.000000 5 H 1.091187 2.072767 2.793142 3.575476 0.000000 6 H 1.087046 2.034771 3.228321 4.228728 1.783931 7 H 1.094703 2.095264 2.550405 3.685303 1.787615 8 H 2.564849 2.053662 1.105698 2.026265 3.102778 6 7 8 6 H 0.000000 7 H 1.780968 0.000000 8 H 3.470273 2.259227 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 38.2763188 4.8020956 4.6364608 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7526707089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001298 -0.000781 -0.001367 Rot= 1.000000 0.000546 0.000386 0.000679 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130496515 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003938646 -0.003630629 -0.002032460 2 8 -0.002193280 0.005470679 0.002319134 3 6 -0.009053381 -0.002222266 0.001066161 4 8 0.007311834 0.000382016 -0.001332999 5 1 0.000000464 0.000000849 -0.000000384 6 1 -0.000000410 -0.000000066 -0.000000866 7 1 -0.000000466 0.000000433 -0.000000163 8 1 -0.000003407 -0.000001015 -0.000018424 ------------------------------------------------------------------- Cartesian Forces: Max 0.009053381 RMS 0.003002551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009021448 RMS 0.002342409 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 226 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.64D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8802D-02 Trust test= 9.99D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.03816 0.09878 0.10436 0.15384 Eigenvalues --- 0.15988 0.16703 0.19301 0.23554 0.27764 Eigenvalues --- 0.33533 0.34715 0.34808 0.35076 0.36291 Eigenvalues --- 0.40374 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.92214771D-03 Quartic linear search produced a step of -0.00229. Iteration 1 RMS(Cart)= 0.00006808 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70936 0.00000 -0.00000 0.00000 0.00000 2.70936 R2 2.06204 -0.00000 -0.00000 -0.00000 -0.00000 2.06204 R3 2.05422 0.00000 0.00000 0.00000 0.00000 2.05422 R4 2.06869 -0.00000 -0.00000 0.00000 0.00000 2.06869 R5 2.55790 0.00000 -0.00000 0.00001 0.00001 2.55791 R6 2.25331 -0.00000 0.00000 0.00000 0.00000 2.25331 R7 2.08947 -0.00000 0.00000 0.00000 0.00000 2.08947 A1 1.91304 -0.00000 -0.00000 -0.00001 -0.00001 1.91304 A2 1.86472 0.00000 0.00000 0.00001 0.00001 1.86473 A3 1.94116 0.00000 -0.00000 0.00000 0.00000 1.94116 A4 1.91926 -0.00000 -0.00000 -0.00000 -0.00000 1.91926 A5 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A6 1.90995 -0.00000 0.00000 -0.00000 -0.00000 1.90995 A7 2.01872 0.00000 0.00000 0.00002 0.00002 2.01874 A8 2.15493 0.00002 -0.00000 -0.00002 -0.00002 2.15491 A9 1.96975 -0.00005 0.00000 -0.00012 -0.00012 1.96964 A10 2.15820 0.00013 0.00000 0.00014 0.00014 2.15834 D1 1.39557 0.00000 0.00002 0.00008 0.00009 1.39567 D2 -2.80867 -0.00000 0.00002 0.00008 0.00010 -2.80858 D3 -0.72532 0.00000 0.00002 0.00008 0.00010 -0.72522 D4 -2.35619 -0.00902 -0.00000 0.00000 0.00000 -2.35619 D5 0.75983 -0.00497 -0.00002 0.00002 0.00000 0.75983 D6 3.11329 0.00449 -0.00002 0.00002 -0.00000 3.11329 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000227 0.001800 YES RMS Displacement 0.000068 0.001200 YES Predicted change in Energy=-2.390003D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4337 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3536 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6094 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8405 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2201 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9656 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7297 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4323 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6639 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4685 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8585 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.6557 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 79.9603 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -160.925 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -41.5575 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -135.0 -DE/DX = -0.009 ! ! D5 D(1,2,3,8) 43.5352 -DE/DX = -0.005 ! ! D6 D(2,3,4,8) 178.3784 -DE/DX = 0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412767 RMS(Int)= 0.00216872 Iteration 2 RMS(Cart)= 0.00001539 RMS(Int)= 0.00216867 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216867 Iteration 1 RMS(Cart)= 0.00146606 RMS(Int)= 0.00077002 Iteration 2 RMS(Cart)= 0.00052063 RMS(Int)= 0.00085363 Iteration 3 RMS(Cart)= 0.00018486 RMS(Int)= 0.00091773 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094381 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095344 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095691 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095814 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095858 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092987 -0.082377 0.070476 2 8 0 1.118601 0.626858 0.778070 3 6 0 1.368425 0.195250 2.036442 4 8 0 1.486888 0.926343 2.970950 5 1 0 -0.887018 0.275055 0.390668 6 1 0 0.237256 0.126831 -0.986449 7 1 0 0.166955 -1.161086 0.241629 8 1 0 1.417203 -0.906875 2.110715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433732 0.000000 3 C 2.359840 1.353588 0.000000 4 O 3.372422 2.243669 1.192407 0.000000 5 H 1.091187 2.072764 2.793200 3.566155 0.000000 6 H 1.087047 2.034778 3.228327 4.226323 1.783931 7 H 1.094704 2.095267 2.550398 3.680866 1.787616 8 H 2.568253 2.053641 1.105701 2.026215 3.108851 6 7 8 6 H 0.000000 7 H 1.780969 0.000000 8 H 3.471779 2.263013 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.9848917 4.8072444 4.6470914 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7659329640 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002938 -0.001998 -0.004195 Rot= 1.000000 -0.000006 0.000946 -0.000237 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130248704 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003991298 -0.003675570 -0.002021548 2 8 -0.001934707 0.005650350 0.002071261 3 6 -0.010108886 -0.002394295 0.001269128 4 8 0.007726977 0.000431820 -0.001300563 5 1 0.000004949 0.000002848 0.000037470 6 1 -0.000000532 -0.000001963 -0.000005553 7 1 0.000000189 -0.000023243 -0.000000066 8 1 0.000320711 0.000010053 -0.000050129 ------------------------------------------------------------------- Cartesian Forces: Max 0.010108886 RMS 0.003193164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009291671 RMS 0.002414865 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 227 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.03817 0.09878 0.10436 0.15382 Eigenvalues --- 0.15988 0.16703 0.19301 0.23555 0.27764 Eigenvalues --- 0.33533 0.34715 0.34808 0.35076 0.36291 Eigenvalues --- 0.40374 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.35073580D-06 EMin= 1.92217376D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244367 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000810 RMS(Int)= 0.00000308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000308 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70936 -0.00005 0.00000 0.00005 0.00005 2.70942 R2 2.06204 0.00001 0.00000 0.00004 0.00004 2.06208 R3 2.05422 0.00000 0.00000 -0.00002 -0.00002 2.05420 R4 2.06869 0.00002 0.00000 0.00010 0.00010 2.06879 R5 2.55791 0.00017 0.00000 0.00062 0.00062 2.55853 R6 2.25332 0.00001 0.00000 -0.00010 -0.00010 2.25323 R7 2.08947 0.00000 0.00000 -0.00001 -0.00001 2.08946 A1 1.91304 -0.00005 0.00000 0.00016 0.00016 1.91320 A2 1.86473 0.00002 0.00000 -0.00021 -0.00021 1.86452 A3 1.94116 0.00001 0.00000 0.00001 0.00001 1.94116 A4 1.91926 0.00002 0.00000 0.00008 0.00008 1.91934 A5 1.91514 0.00000 0.00000 0.00000 0.00000 1.91514 A6 1.90995 -0.00000 0.00000 -0.00005 -0.00005 1.90991 A7 2.01874 -0.00017 0.00000 -0.00113 -0.00113 2.01760 A8 2.15486 0.00015 0.00000 0.00040 0.00039 2.15526 A9 1.96971 -0.00010 0.00000 -0.00007 -0.00008 1.96963 A10 2.15809 0.00008 0.00000 -0.00010 -0.00011 2.15798 D1 1.39567 -0.00003 0.00000 -0.00679 -0.00679 1.38888 D2 -2.80858 -0.00002 0.00000 -0.00672 -0.00672 -2.81530 D3 -0.72522 -0.00000 0.00000 -0.00690 -0.00690 -0.73212 D4 -2.33874 -0.00929 0.00000 0.00000 0.00000 -2.33874 D5 0.76944 -0.00483 0.00000 0.00743 0.00744 0.77688 D6 3.10461 0.00493 0.00000 0.00823 0.00823 3.11284 Item Value Threshold Converged? Maximum Force 0.000312 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.004413 0.001800 NO RMS Displacement 0.002447 0.001200 NO Predicted change in Energy=-2.668439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093313 -0.082525 0.070188 2 8 0 1.120874 0.624901 0.776828 3 6 0 1.366378 0.195144 2.037037 4 8 0 1.486258 0.927568 2.970256 5 1 0 -0.885889 0.274875 0.392927 6 1 0 0.235715 0.128435 -0.986631 7 1 0 0.167032 -1.161625 0.239294 8 1 0 1.417616 -0.906773 2.112600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433761 0.000000 3 C 2.359298 1.353917 0.000000 4 O 3.372088 2.244157 1.192357 0.000000 5 H 1.091207 2.072919 2.789653 3.563104 0.000000 6 H 1.087037 2.034643 3.228842 4.226042 1.783990 7 H 1.094755 2.095335 2.551692 3.682830 1.787674 8 H 2.569944 2.053867 1.105693 2.026103 3.108006 6 7 8 6 H 0.000000 7 H 1.780973 0.000000 8 H 3.474735 2.266756 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.9501560 4.8075065 4.6476498 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7607351156 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001268 -0.000793 -0.001356 Rot= 1.000000 0.000546 0.000384 0.000678 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130251369 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003939857 -0.003697791 -0.002028795 2 8 -0.002158061 0.005594326 0.002328912 3 6 -0.009155106 -0.002340848 0.001016501 4 8 0.007377034 0.000444133 -0.001296539 5 1 0.000000448 0.000000831 -0.000000354 6 1 -0.000000470 -0.000000048 -0.000000861 7 1 -0.000000469 0.000000453 -0.000000168 8 1 -0.000003233 -0.000001055 -0.000018696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009155106 RMS 0.003036704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009093429 RMS 0.002361062 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 227 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.66D-06 DEPred=-2.67D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8744D-02 Trust test= 9.99D-01 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03811 0.09877 0.10436 0.15384 Eigenvalues --- 0.15986 0.16701 0.19301 0.23560 0.27778 Eigenvalues --- 0.33534 0.34715 0.34808 0.35075 0.36301 Eigenvalues --- 0.40371 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.92614301D-03 Quartic linear search produced a step of -0.00216. Iteration 1 RMS(Cart)= 0.00006566 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70942 0.00000 -0.00000 0.00000 0.00000 2.70942 R2 2.06208 -0.00000 -0.00000 -0.00000 -0.00000 2.06208 R3 2.05420 0.00000 0.00000 0.00000 0.00000 2.05420 R4 2.06879 -0.00000 -0.00000 0.00000 0.00000 2.06879 R5 2.55853 0.00000 -0.00000 0.00001 0.00001 2.55854 R6 2.25323 -0.00000 0.00000 0.00000 0.00000 2.25323 R7 2.08946 -0.00000 0.00000 0.00000 0.00000 2.08946 A1 1.91320 -0.00000 -0.00000 -0.00001 -0.00001 1.91320 A2 1.86452 0.00000 0.00000 0.00001 0.00001 1.86453 A3 1.94116 0.00000 -0.00000 0.00000 0.00000 1.94116 A4 1.91934 -0.00000 -0.00000 -0.00000 -0.00000 1.91934 A5 1.91514 0.00000 -0.00000 0.00000 0.00000 1.91515 A6 1.90991 -0.00000 0.00000 -0.00000 -0.00000 1.90990 A7 2.01760 0.00000 0.00000 0.00002 0.00002 2.01762 A8 2.15526 0.00002 -0.00000 -0.00002 -0.00002 2.15524 A9 1.96963 -0.00005 0.00000 -0.00012 -0.00012 1.96952 A10 2.15798 0.00013 0.00000 0.00014 0.00014 2.15812 D1 1.38888 0.00000 0.00001 0.00007 0.00009 1.38896 D2 -2.81530 -0.00000 0.00001 0.00007 0.00009 -2.81521 D3 -0.73212 0.00000 0.00001 0.00008 0.00009 -0.73203 D4 -2.33874 -0.00909 -0.00000 0.00000 0.00000 -2.33874 D5 0.77688 -0.00501 -0.00002 0.00002 0.00000 0.77688 D6 3.11284 0.00452 -0.00002 0.00002 -0.00000 3.11284 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000222 0.001800 YES RMS Displacement 0.000066 0.001200 YES Predicted change in Energy=-2.543609D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4338 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3539 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6183 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.829 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2205 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9703 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7297 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4295 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.4871 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8517 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.6434 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 79.5767 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -161.3048 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -41.9475 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -134.0 -DE/DX = -0.0091 ! ! D5 D(1,2,3,8) 44.5118 -DE/DX = -0.005 ! ! D6 D(2,3,4,8) 178.3527 -DE/DX = 0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412855 RMS(Int)= 0.00216866 Iteration 2 RMS(Cart)= 0.00001538 RMS(Int)= 0.00216861 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216861 Iteration 1 RMS(Cart)= 0.00146630 RMS(Int)= 0.00076995 Iteration 2 RMS(Cart)= 0.00052068 RMS(Int)= 0.00085356 Iteration 3 RMS(Cart)= 0.00018487 RMS(Int)= 0.00091764 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094372 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095335 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095681 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095805 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095849 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093000 -0.081967 0.070750 2 8 0 1.123931 0.622832 0.775101 3 6 0 1.369193 0.194327 2.035787 4 8 0 1.475709 0.926889 2.970524 5 1 0 -0.884521 0.279686 0.393850 6 1 0 0.235113 0.126588 -0.986587 7 1 0 0.162830 -1.161038 0.241688 8 1 0 1.426043 -0.907316 2.111387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433762 0.000000 3 C 2.359317 1.353920 0.000000 4 O 3.367249 2.244122 1.192362 0.000000 5 H 1.091207 2.072917 2.789708 3.553704 0.000000 6 H 1.087038 2.034650 3.228849 4.223540 1.783991 7 H 1.094756 2.095338 2.551689 3.678265 1.787675 8 H 2.573403 2.053846 1.105696 2.026053 3.114099 6 7 8 6 H 0.000000 7 H 1.780973 0.000000 8 H 3.476307 2.270651 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.6591827 4.8127842 4.6584824 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7743118223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002914 -0.002016 -0.004221 Rot= 1.000000 -0.000013 0.000943 -0.000242 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130001723 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003986571 -0.003740148 -0.002014261 2 8 -0.001892425 0.005771665 0.002077336 3 6 -0.010208164 -0.002520724 0.001213549 4 8 0.007786416 0.000497631 -0.001260017 5 1 0.000004176 0.000002453 0.000037013 6 1 0.000000104 -0.000001529 -0.000005177 7 1 0.000000255 -0.000022618 -0.000000549 8 1 0.000323066 0.000013269 -0.000047894 ------------------------------------------------------------------- Cartesian Forces: Max 0.010208164 RMS 0.003225892 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009355825 RMS 0.002431489 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 228 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03811 0.09877 0.10436 0.15382 Eigenvalues --- 0.15985 0.16701 0.19301 0.23561 0.27779 Eigenvalues --- 0.33534 0.34715 0.34808 0.35075 0.36301 Eigenvalues --- 0.40371 0.923411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.41524449D-06 EMin= 1.92616798D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00244743 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000312 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000312 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70942 -0.00005 0.00000 0.00006 0.00006 2.70948 R2 2.06208 0.00001 0.00000 0.00004 0.00004 2.06212 R3 2.05420 0.00000 0.00000 -0.00002 -0.00002 2.05418 R4 2.06879 0.00002 0.00000 0.00009 0.00009 2.06888 R5 2.55854 0.00017 0.00000 0.00063 0.00063 2.55917 R6 2.25324 0.00001 0.00000 -0.00010 -0.00010 2.25314 R7 2.08946 0.00000 0.00000 -0.00002 -0.00002 2.08944 A1 1.91320 -0.00004 0.00000 0.00017 0.00017 1.91336 A2 1.86453 0.00001 0.00000 -0.00021 -0.00021 1.86431 A3 1.94117 0.00001 0.00000 0.00001 0.00001 1.94117 A4 1.91934 0.00002 0.00000 0.00008 0.00008 1.91942 A5 1.91515 0.00000 0.00000 0.00000 0.00000 1.91515 A6 1.90990 -0.00000 0.00000 -0.00005 -0.00005 1.90986 A7 2.01762 -0.00017 0.00000 -0.00113 -0.00113 2.01650 A8 2.15519 0.00015 0.00000 0.00040 0.00039 2.15558 A9 1.96959 -0.00010 0.00000 -0.00006 -0.00007 1.96952 A10 2.15788 0.00008 0.00000 -0.00010 -0.00011 2.15777 D1 1.38896 -0.00003 0.00000 -0.00674 -0.00674 1.38222 D2 -2.81521 -0.00002 0.00000 -0.00668 -0.00668 -2.82189 D3 -0.73203 -0.00000 0.00000 -0.00686 -0.00686 -0.73889 D4 -2.32129 -0.00936 0.00000 0.00000 0.00000 -2.32129 D5 0.78649 -0.00487 0.00000 0.00749 0.00749 0.79398 D6 3.10416 0.00497 0.00000 0.00829 0.00829 3.11245 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.004449 0.001800 NO RMS Displacement 0.002451 0.001200 NO Predicted change in Energy=-2.700547D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093308 -0.082115 0.070458 2 8 0 1.126171 0.620843 0.773883 3 6 0 1.367146 0.194198 2.036383 4 8 0 1.475078 0.928133 2.969814 5 1 0 -0.883409 0.279513 0.396077 6 1 0 0.233596 0.128213 -0.986761 7 1 0 0.162861 -1.161578 0.239334 8 1 0 1.426546 -0.907208 2.113313 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433793 0.000000 3 C 2.358787 1.354253 0.000000 4 O 3.366921 2.244611 1.192310 0.000000 5 H 1.091228 2.073079 2.786195 3.550676 0.000000 6 H 1.087028 2.034512 3.229348 4.223226 1.784049 7 H 1.094805 2.095408 2.553002 3.680262 1.787735 8 H 2.575182 2.054079 1.105686 2.025938 3.113375 6 7 8 6 H 0.000000 7 H 1.780975 0.000000 8 H 3.479323 2.274512 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.6249138 4.8130144 4.6590262 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7688993129 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001237 -0.000807 -0.001346 Rot= 1.000000 0.000546 0.000382 0.000679 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130004420 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003935967 -0.003760877 -0.002022539 2 8 -0.002119906 0.005712318 0.002335803 3 6 -0.009245569 -0.002458651 0.000965349 4 8 0.007433123 0.000507047 -0.001258308 5 1 0.000000430 0.000000811 -0.000000327 6 1 -0.000000527 -0.000000026 -0.000000852 7 1 -0.000000469 0.000000473 -0.000000172 8 1 -0.000003050 -0.000001095 -0.000018954 ------------------------------------------------------------------- Cartesian Forces: Max 0.009245569 RMS 0.003067686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009155171 RMS 0.002377055 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 228 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.70D-06 DEPred=-2.70D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8724D-02 Trust test= 9.99D-01 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03804 0.09877 0.10436 0.15384 Eigenvalues --- 0.15983 0.16699 0.19302 0.23566 0.27793 Eigenvalues --- 0.33535 0.34714 0.34808 0.35075 0.36311 Eigenvalues --- 0.40367 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93001605D-03 Quartic linear search produced a step of -0.00202. Iteration 1 RMS(Cart)= 0.00006370 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70948 0.00000 -0.00000 0.00000 0.00000 2.70948 R2 2.06212 -0.00000 -0.00000 -0.00000 -0.00000 2.06212 R3 2.05418 0.00000 0.00000 0.00000 0.00000 2.05419 R4 2.06888 -0.00000 -0.00000 0.00000 0.00000 2.06888 R5 2.55917 0.00000 -0.00000 0.00001 0.00001 2.55917 R6 2.25314 -0.00000 0.00000 0.00000 0.00000 2.25314 R7 2.08944 -0.00000 0.00000 0.00000 0.00000 2.08945 A1 1.91336 -0.00000 -0.00000 -0.00000 -0.00001 1.91336 A2 1.86431 0.00000 0.00000 0.00001 0.00001 1.86432 A3 1.94117 0.00000 -0.00000 0.00000 0.00000 1.94117 A4 1.91942 -0.00000 -0.00000 -0.00000 -0.00000 1.91942 A5 1.91515 0.00000 -0.00000 0.00000 0.00000 1.91515 A6 1.90986 -0.00000 0.00000 -0.00000 -0.00000 1.90985 A7 2.01650 0.00000 0.00000 0.00002 0.00002 2.01652 A8 2.15558 0.00002 -0.00000 -0.00002 -0.00002 2.15555 A9 1.96952 -0.00005 0.00000 -0.00012 -0.00012 1.96940 A10 2.15777 0.00013 0.00000 0.00014 0.00014 2.15791 D1 1.38222 0.00000 0.00001 0.00007 0.00008 1.38231 D2 -2.82189 -0.00000 0.00001 0.00007 0.00008 -2.82181 D3 -0.73889 0.00000 0.00001 0.00007 0.00008 -0.73881 D4 -2.32129 -0.00916 -0.00000 0.00000 0.00000 -2.32129 D5 0.79398 -0.00504 -0.00002 0.00002 0.00000 0.79398 D6 3.11245 0.00455 -0.00002 0.00002 -0.00000 3.11245 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000218 0.001800 YES RMS Displacement 0.000064 0.001200 YES Predicted change in Energy=-2.688905D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4338 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3543 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6277 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8172 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.221 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9747 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7299 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4267 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5367 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5055 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8453 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.6309 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 79.1956 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -161.6823 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -42.3354 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -133.0 -DE/DX = -0.0092 ! ! D5 D(1,2,3,8) 45.4915 -DE/DX = -0.005 ! ! D6 D(2,3,4,8) 178.3304 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412943 RMS(Int)= 0.00216860 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00216855 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216855 Iteration 1 RMS(Cart)= 0.00146653 RMS(Int)= 0.00076988 Iteration 2 RMS(Cart)= 0.00052074 RMS(Int)= 0.00085348 Iteration 3 RMS(Cart)= 0.00018488 RMS(Int)= 0.00091755 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094362 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095325 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095671 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095795 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095839 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092999 -0.081551 0.071023 2 8 0 1.129210 0.618757 0.772164 3 6 0 1.369952 0.193387 2.035143 4 8 0 1.464518 0.927371 2.969991 5 1 0 -0.882020 0.284322 0.396992 6 1 0 0.232996 0.126383 -0.986709 7 1 0 0.158665 -1.160970 0.241733 8 1 0 1.434977 -0.907698 2.112163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433794 0.000000 3 C 2.358807 1.354257 0.000000 4 O 3.361995 2.244575 1.192316 0.000000 5 H 1.091228 2.073076 2.786249 3.541197 0.000000 6 H 1.087029 2.034519 3.229357 4.220628 1.784050 7 H 1.094806 2.095410 2.553002 3.675570 1.787736 8 H 2.578697 2.054058 1.105689 2.025888 3.119486 6 7 8 6 H 0.000000 7 H 1.780976 0.000000 8 H 3.480961 2.278514 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.3346032 4.8184264 4.6700534 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7827902800 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002889 -0.002033 -0.004247 Rot= 1.000000 -0.000021 0.000940 -0.000248 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129753220 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003976701 -0.003800459 -0.002004467 2 8 -0.001847267 0.005886864 0.002080738 3 6 -0.010295983 -0.002646149 0.001156585 4 8 0.007836607 0.000564143 -0.001217876 5 1 0.000003407 0.000002059 0.000036543 6 1 0.000000727 -0.000001094 -0.000004813 7 1 0.000000337 -0.000021947 -0.000001034 8 1 0.000325471 0.000016583 -0.000045675 ------------------------------------------------------------------- Cartesian Forces: Max 0.010295983 RMS 0.003255404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009409606 RMS 0.002445420 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 229 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03805 0.09877 0.10436 0.15382 Eigenvalues --- 0.15983 0.16699 0.19302 0.23567 0.27794 Eigenvalues --- 0.33535 0.34714 0.34808 0.35075 0.36311 Eigenvalues --- 0.40368 0.923401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.48323932D-06 EMin= 1.93003997D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245470 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70948 -0.00005 0.00000 0.00006 0.00006 2.70954 R2 2.06212 0.00001 0.00000 0.00004 0.00004 2.06216 R3 2.05419 0.00000 0.00000 -0.00002 -0.00002 2.05417 R4 2.06888 0.00002 0.00000 0.00009 0.00009 2.06897 R5 2.55917 0.00017 0.00000 0.00064 0.00064 2.55981 R6 2.25315 0.00001 0.00000 -0.00010 -0.00010 2.25305 R7 2.08945 -0.00000 0.00000 -0.00002 -0.00002 2.08943 A1 1.91336 -0.00004 0.00000 0.00018 0.00018 1.91353 A2 1.86432 0.00001 0.00000 -0.00022 -0.00022 1.86410 A3 1.94117 0.00001 0.00000 0.00001 0.00001 1.94118 A4 1.91942 0.00002 0.00000 0.00008 0.00008 1.91950 A5 1.91515 0.00000 0.00000 0.00001 0.00001 1.91516 A6 1.90985 -0.00000 0.00000 -0.00005 -0.00005 1.90981 A7 2.01652 -0.00017 0.00000 -0.00112 -0.00112 2.01540 A8 2.15550 0.00015 0.00000 0.00040 0.00039 2.15589 A9 1.96948 -0.00010 0.00000 -0.00006 -0.00007 1.96942 A10 2.15766 0.00008 0.00000 -0.00010 -0.00011 2.15755 D1 1.38231 -0.00003 0.00000 -0.00669 -0.00669 1.37562 D2 -2.82181 -0.00002 0.00000 -0.00663 -0.00663 -2.82844 D3 -0.73881 -0.00001 0.00000 -0.00682 -0.00682 -0.74563 D4 -2.30384 -0.00941 0.00000 0.00000 0.00000 -2.30383 D5 0.80359 -0.00489 0.00000 0.00754 0.00755 0.81113 D6 3.10377 0.00499 0.00000 0.00835 0.00835 3.11213 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.004494 0.001800 NO RMS Displacement 0.002458 0.001200 NO Predicted change in Energy=-2.734402D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093288 -0.081699 0.070726 2 8 0 1.131417 0.616734 0.770969 3 6 0 1.367906 0.193235 2.035741 4 8 0 1.463889 0.928638 2.969263 5 1 0 -0.880925 0.284154 0.399188 6 1 0 0.231501 0.128033 -0.986876 7 1 0 0.158651 -1.161512 0.239355 8 1 0 1.435570 -0.907582 2.114134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433828 0.000000 3 C 2.358288 1.354594 0.000000 4 O 3.361673 2.245065 1.192264 0.000000 5 H 1.091250 2.073246 2.782771 3.538192 0.000000 6 H 1.087019 2.034379 3.229842 4.220282 1.784106 7 H 1.094854 2.095482 2.554337 3.677604 1.787796 8 H 2.580566 2.054298 1.105677 2.025772 3.118882 6 7 8 6 H 0.000000 7 H 1.780976 0.000000 8 H 3.484041 2.282498 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.3008552 4.8186219 4.6705801 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7771568083 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001208 -0.000821 -0.001336 Rot= 1.000000 0.000547 0.000380 0.000680 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129755952 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003926972 -0.003819668 -0.002013698 2 8 -0.002078957 0.005824232 0.002339768 3 6 -0.009324356 -0.002575246 0.000912910 4 8 0.007479842 0.000570528 -0.001218458 5 1 0.000000416 0.000000793 -0.000000298 6 1 -0.000000587 -0.000000002 -0.000000847 7 1 -0.000000470 0.000000498 -0.000000178 8 1 -0.000002860 -0.000001135 -0.000019200 ------------------------------------------------------------------- Cartesian Forces: Max 0.009324356 RMS 0.003095371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009206411 RMS 0.002390319 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 229 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.73D-06 DEPred=-2.73D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 8.4853D-01 4.8737D-02 Trust test= 9.99D-01 RLast= 1.62D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03797 0.09876 0.10436 0.15384 Eigenvalues --- 0.15981 0.16698 0.19302 0.23574 0.27809 Eigenvalues --- 0.33537 0.34714 0.34808 0.35074 0.36321 Eigenvalues --- 0.40364 0.923391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93376001D-03 Quartic linear search produced a step of -0.00188. Iteration 1 RMS(Cart)= 0.00006160 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70954 0.00000 -0.00000 0.00000 0.00000 2.70954 R2 2.06216 -0.00000 -0.00000 -0.00000 -0.00000 2.06216 R3 2.05417 0.00000 0.00000 0.00000 0.00000 2.05417 R4 2.06897 -0.00000 -0.00000 0.00000 0.00000 2.06897 R5 2.55981 0.00000 -0.00000 0.00001 0.00001 2.55982 R6 2.25305 0.00000 0.00000 0.00000 0.00000 2.25305 R7 2.08943 -0.00000 0.00000 0.00000 0.00000 2.08943 A1 1.91353 -0.00000 -0.00000 -0.00000 -0.00001 1.91353 A2 1.86410 0.00000 0.00000 0.00001 0.00001 1.86410 A3 1.94118 0.00000 -0.00000 0.00000 0.00000 1.94118 A4 1.91950 -0.00000 -0.00000 -0.00000 -0.00000 1.91949 A5 1.91516 0.00000 -0.00000 0.00000 0.00000 1.91516 A6 1.90981 -0.00000 0.00000 -0.00000 -0.00000 1.90980 A7 2.01540 0.00000 0.00000 0.00002 0.00002 2.01543 A8 2.15589 0.00002 -0.00000 -0.00002 -0.00002 2.15587 A9 1.96942 -0.00005 0.00000 -0.00012 -0.00012 1.96930 A10 2.15755 0.00014 0.00000 0.00014 0.00014 2.15769 D1 1.37562 0.00000 0.00001 0.00006 0.00007 1.37569 D2 -2.82844 -0.00000 0.00001 0.00006 0.00007 -2.82837 D3 -0.74563 0.00000 0.00001 0.00006 0.00008 -0.74555 D4 -2.30383 -0.00921 -0.00000 0.00000 0.00000 -2.30383 D5 0.81113 -0.00507 -0.00001 0.00002 0.00000 0.81114 D6 3.11213 0.00458 -0.00002 0.00002 0.00000 3.11213 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000214 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-2.831806D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4338 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3546 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6374 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.8049 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2216 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.979 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7303 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4238 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4741 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5235 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8393 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.6185 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 78.817 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -162.0576 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -42.7215 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -132.0 -DE/DX = -0.0092 ! ! D5 D(1,2,3,8) 46.4745 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.3117 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413031 RMS(Int)= 0.00216853 Iteration 2 RMS(Cart)= 0.00001537 RMS(Int)= 0.00216848 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216848 Iteration 1 RMS(Cart)= 0.00146675 RMS(Int)= 0.00076981 Iteration 2 RMS(Cart)= 0.00052078 RMS(Int)= 0.00085340 Iteration 3 RMS(Cart)= 0.00018489 RMS(Int)= 0.00091746 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094352 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095315 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095661 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095784 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095828 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095844 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092983 -0.081129 0.071294 2 8 0 1.134437 0.614630 0.769260 3 6 0 1.370703 0.192430 2.034511 4 8 0 1.453319 0.927791 2.969350 5 1 0 -0.879513 0.288961 0.400096 6 1 0 0.230903 0.126219 -0.986817 7 1 0 0.154460 -1.160883 0.241760 8 1 0 1.444004 -0.908019 2.113046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433829 0.000000 3 C 2.358310 1.354598 0.000000 4 O 3.356660 2.245028 1.192269 0.000000 5 H 1.091250 2.073243 2.782823 3.528636 0.000000 6 H 1.087021 2.034385 3.229853 4.217591 1.784107 7 H 1.094854 2.095485 2.554341 3.672784 1.787797 8 H 2.584135 2.054276 1.105680 2.025720 3.125010 6 7 8 6 H 0.000000 7 H 1.780976 0.000000 8 H 3.485743 2.286607 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 37.0114075 4.8241750 4.6817929 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7913620696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002865 -0.002051 -0.004272 Rot= 1.000000 -0.000028 0.000937 -0.000253 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129503483 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003961669 -0.003856269 -0.001992175 2 8 -0.001799371 0.005995524 0.002081414 3 6 -0.010371941 -0.002770133 0.001098428 4 8 0.007877305 0.000631111 -0.001174282 5 1 0.000002638 0.000001662 0.000036057 6 1 0.000001340 -0.000000660 -0.000004455 7 1 0.000000437 -0.000021232 -0.000001516 8 1 0.000327923 0.000019996 -0.000043471 ------------------------------------------------------------------- Cartesian Forces: Max 0.010371941 RMS 0.003281570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009452752 RMS 0.002456591 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 230 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03798 0.09876 0.10436 0.15382 Eigenvalues --- 0.15981 0.16697 0.19302 0.23574 0.27809 Eigenvalues --- 0.33537 0.34714 0.34808 0.35074 0.36321 Eigenvalues --- 0.40364 0.923391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.55481284D-06 EMin= 1.93378290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00246501 RMS(Int)= 0.00000659 Iteration 2 RMS(Cart)= 0.00000806 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70954 -0.00004 0.00000 0.00007 0.00007 2.70961 R2 2.06216 0.00001 0.00000 0.00004 0.00004 2.06220 R3 2.05417 0.00000 0.00000 -0.00002 -0.00002 2.05415 R4 2.06897 0.00002 0.00000 0.00009 0.00009 2.06906 R5 2.55982 0.00017 0.00000 0.00065 0.00065 2.56046 R6 2.25306 0.00001 0.00000 -0.00010 -0.00010 2.25296 R7 2.08943 -0.00000 0.00000 -0.00003 -0.00003 2.08941 A1 1.91353 -0.00004 0.00000 0.00018 0.00018 1.91371 A2 1.86410 0.00001 0.00000 -0.00023 -0.00023 1.86388 A3 1.94118 0.00001 0.00000 0.00001 0.00001 1.94119 A4 1.91949 0.00002 0.00000 0.00007 0.00007 1.91957 A5 1.91516 0.00000 0.00000 0.00001 0.00001 1.91517 A6 1.90980 -0.00000 0.00000 -0.00005 -0.00005 1.90975 A7 2.01543 -0.00017 0.00000 -0.00110 -0.00110 2.01432 A8 2.15582 0.00015 0.00000 0.00039 0.00038 2.15620 A9 1.96938 -0.00010 0.00000 -0.00005 -0.00006 1.96932 A10 2.15744 0.00009 0.00000 -0.00010 -0.00011 2.15733 D1 1.37569 -0.00003 0.00000 -0.00665 -0.00665 1.36904 D2 -2.82837 -0.00002 0.00000 -0.00659 -0.00659 -2.83496 D3 -0.74556 -0.00001 0.00000 -0.00679 -0.00679 -0.75234 D4 -2.28638 -0.00945 0.00000 0.00000 0.00000 -2.28638 D5 0.82074 -0.00492 0.00000 0.00760 0.00761 0.82835 D6 3.10345 0.00502 0.00000 0.00842 0.00842 3.11187 Item Value Threshold Converged? Maximum Force 0.000319 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004545 0.001800 NO RMS Displacement 0.002468 0.001200 NO Predicted change in Energy=-2.770051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093253 -0.081278 0.070992 2 8 0 1.136611 0.612571 0.768088 3 6 0 1.368657 0.192255 2.035112 4 8 0 1.452693 0.929081 2.968604 5 1 0 -0.878436 0.288797 0.402261 6 1 0 0.229429 0.127895 -0.986976 7 1 0 0.154401 -1.161427 0.239355 8 1 0 1.444687 -0.907893 2.115065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433865 0.000000 3 C 2.357805 1.354939 0.000000 4 O 3.356346 2.245519 1.192217 0.000000 5 H 1.091271 2.073421 2.779379 3.525655 0.000000 6 H 1.087011 2.034242 3.230325 4.217213 1.784162 7 H 1.094901 2.095558 2.555702 3.674859 1.787859 8 H 2.586098 2.054523 1.105666 2.025602 3.124526 6 7 8 6 H 0.000000 7 H 1.780974 0.000000 8 H 3.488892 2.290721 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.9782352 4.8243327 4.6822996 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7855005709 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001178 -0.000837 -0.001326 Rot= 1.000000 0.000549 0.000378 0.000681 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129506250 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003912866 -0.003873938 -0.002002282 2 8 -0.002035358 0.005929638 0.002340764 3 6 -0.009391063 -0.002690193 0.000859390 4 8 0.007516941 0.000634335 -0.001177139 5 1 0.000000408 0.000000782 -0.000000266 6 1 -0.000000652 0.000000024 -0.000000847 7 1 -0.000000473 0.000000528 -0.000000186 8 1 -0.000002668 -0.000001175 -0.000019434 ------------------------------------------------------------------- Cartesian Forces: Max 0.009391063 RMS 0.003119629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009246883 RMS 0.002400787 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 230 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.77D-06 DEPred=-2.77D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8781D-02 Trust test= 9.99D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03790 0.09876 0.10436 0.15384 Eigenvalues --- 0.15980 0.16696 0.19302 0.23582 0.27826 Eigenvalues --- 0.33538 0.34713 0.34808 0.35074 0.36332 Eigenvalues --- 0.40360 0.923381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93735006D-03 Quartic linear search produced a step of -0.00174. Iteration 1 RMS(Cart)= 0.00005914 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70961 0.00000 -0.00000 0.00000 0.00000 2.70961 R2 2.06220 -0.00000 -0.00000 -0.00000 -0.00000 2.06220 R3 2.05415 0.00000 0.00000 0.00000 0.00000 2.05416 R4 2.06906 -0.00000 -0.00000 0.00000 0.00000 2.06906 R5 2.56046 0.00000 -0.00000 0.00001 0.00001 2.56047 R6 2.25296 0.00000 0.00000 0.00000 0.00000 2.25297 R7 2.08941 -0.00000 0.00000 0.00000 0.00000 2.08941 A1 1.91371 -0.00000 -0.00000 -0.00000 -0.00001 1.91371 A2 1.86388 0.00000 0.00000 0.00001 0.00001 1.86388 A3 1.94119 0.00000 -0.00000 0.00000 0.00000 1.94119 A4 1.91957 -0.00000 -0.00000 -0.00000 -0.00000 1.91957 A5 1.91517 0.00000 -0.00000 0.00000 0.00000 1.91517 A6 1.90975 -0.00000 0.00000 -0.00000 -0.00000 1.90975 A7 2.01432 0.00000 0.00000 0.00002 0.00003 2.01435 A8 2.15620 0.00002 -0.00000 -0.00002 -0.00002 2.15618 A9 1.96932 -0.00005 0.00000 -0.00012 -0.00012 1.96920 A10 2.15733 0.00014 0.00000 0.00014 0.00014 2.15748 D1 1.36904 0.00000 0.00001 0.00006 0.00007 1.36911 D2 -2.83496 -0.00000 0.00001 0.00005 0.00007 -2.83489 D3 -0.75234 0.00000 0.00001 0.00006 0.00007 -0.75228 D4 -2.28638 -0.00925 -0.00000 0.00000 0.00000 -2.28638 D5 0.82835 -0.00509 -0.00001 0.00002 0.00001 0.82836 D6 3.11187 0.00460 -0.00001 0.00002 0.00000 3.11187 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000208 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-2.973852D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4339 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3549 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6476 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.7922 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2222 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9831 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7309 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4207 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4122 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5412 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8337 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.606 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 78.4403 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -162.4312 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -43.1062 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -131.0 -DE/DX = -0.0092 ! ! D5 D(1,2,3,8) 47.461 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.2969 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413117 RMS(Int)= 0.00216847 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00216842 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216842 Iteration 1 RMS(Cart)= 0.00146697 RMS(Int)= 0.00076974 Iteration 2 RMS(Cart)= 0.00052083 RMS(Int)= 0.00085332 Iteration 3 RMS(Cart)= 0.00018489 RMS(Int)= 0.00091737 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094342 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095305 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095651 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095774 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095818 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092952 -0.080703 0.071563 2 8 0 1.139613 0.610448 0.766387 3 6 0 1.371445 0.191456 2.033892 4 8 0 1.442116 0.928150 2.968601 5 1 0 -0.877002 0.293601 0.403164 6 1 0 0.228833 0.126098 -0.986910 7 1 0 0.150217 -1.160777 0.241764 8 1 0 1.453122 -0.908275 2.114039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433865 0.000000 3 C 2.357827 1.354942 0.000000 4 O 3.351247 2.245482 1.192222 0.000000 5 H 1.091272 2.073418 2.779429 3.516025 0.000000 6 H 1.087012 2.034249 3.230337 4.214429 1.784162 7 H 1.094901 2.095561 2.555710 3.669913 1.787860 8 H 2.589719 2.054501 1.105669 2.025551 3.130667 6 7 8 6 H 0.000000 7 H 1.780975 0.000000 8 H 3.490659 2.294936 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.6898409 4.8300357 4.6936870 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8000202212 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002841 -0.002069 -0.004297 Rot= 1.000000 -0.000036 0.000934 -0.000259 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129252807 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003941466 -0.003907344 -0.001977398 2 8 -0.001748884 0.006097213 0.002079321 3 6 -0.010435642 -0.002892229 0.001039276 4 8 0.007908265 0.000698287 -0.001129379 5 1 0.000001869 0.000001263 0.000035552 6 1 0.000001944 -0.000000227 -0.000004100 7 1 0.000000559 -0.000020475 -0.000001991 8 1 0.000330424 0.000023512 -0.000041281 ------------------------------------------------------------------- Cartesian Forces: Max 0.010435642 RMS 0.003304261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009484999 RMS 0.002464934 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 231 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03790 0.09876 0.10436 0.15382 Eigenvalues --- 0.15979 0.16696 0.19302 0.23583 0.27826 Eigenvalues --- 0.33538 0.34713 0.34808 0.35074 0.36332 Eigenvalues --- 0.40361 0.923381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.63005050D-06 EMin= 1.93737193D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00247842 RMS(Int)= 0.00000661 Iteration 2 RMS(Cart)= 0.00000807 RMS(Int)= 0.00000327 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000327 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70961 -0.00004 0.00000 0.00007 0.00007 2.70969 R2 2.06220 0.00001 0.00000 0.00004 0.00004 2.06225 R3 2.05416 0.00000 0.00000 -0.00002 -0.00002 2.05414 R4 2.06906 0.00002 0.00000 0.00008 0.00008 2.06915 R5 2.56047 0.00017 0.00000 0.00065 0.00065 2.56112 R6 2.25297 0.00001 0.00000 -0.00010 -0.00010 2.25288 R7 2.08941 -0.00000 0.00000 -0.00003 -0.00003 2.08938 A1 1.91371 -0.00004 0.00000 0.00019 0.00019 1.91390 A2 1.86388 0.00001 0.00000 -0.00023 -0.00023 1.86365 A3 1.94119 0.00001 0.00000 0.00001 0.00001 1.94120 A4 1.91957 0.00002 0.00000 0.00007 0.00007 1.91963 A5 1.91517 -0.00000 0.00000 0.00001 0.00001 1.91518 A6 1.90975 -0.00000 0.00000 -0.00005 -0.00005 1.90970 A7 2.01435 -0.00016 0.00000 -0.00109 -0.00109 2.01326 A8 2.15613 0.00015 0.00000 0.00039 0.00038 2.15650 A9 1.96928 -0.00010 0.00000 -0.00004 -0.00005 1.96923 A10 2.15722 0.00009 0.00000 -0.00010 -0.00011 2.15711 D1 1.36911 -0.00003 0.00000 -0.00661 -0.00661 1.36250 D2 -2.83489 -0.00002 0.00000 -0.00656 -0.00656 -2.84145 D3 -0.75228 -0.00001 0.00000 -0.00676 -0.00676 -0.75904 D4 -2.26893 -0.00948 0.00000 0.00000 0.00000 -2.26893 D5 0.83796 -0.00493 0.00000 0.00767 0.00767 0.84563 D6 3.10319 0.00504 0.00000 0.00849 0.00849 3.11168 Item Value Threshold Converged? Maximum Force 0.000321 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.004602 0.001800 NO RMS Displacement 0.002482 0.001200 NO Predicted change in Energy=-2.807536D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093202 -0.080852 0.071254 2 8 0 1.141755 0.608351 0.765240 3 6 0 1.369399 0.191257 2.034497 4 8 0 1.441494 0.929464 2.967837 5 1 0 -0.875942 0.293440 0.405298 6 1 0 0.227380 0.127803 -0.987063 7 1 0 0.150111 -1.161324 0.239329 8 1 0 1.453897 -0.908138 2.116109 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433904 0.000000 3 C 2.357339 1.355287 0.000000 4 O 3.350943 2.245972 1.192170 0.000000 5 H 1.091294 2.073603 2.776020 3.513067 0.000000 6 H 1.087003 2.034103 3.230799 4.214020 1.784216 7 H 1.094946 2.095636 2.557101 3.672032 1.787924 8 H 2.591780 2.054755 1.105653 2.025431 3.130305 6 7 8 6 H 0.000000 7 H 1.780971 0.000000 8 H 3.493880 2.299187 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.6573008 4.8301524 4.6941704 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7939231772 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001148 -0.000853 -0.001315 Rot= 1.000000 0.000551 0.000376 0.000684 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129255612 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003893636 -0.003923450 -0.001988297 2 8 -0.001989246 0.006028106 0.002338730 3 6 -0.009445300 -0.002803036 0.000805002 4 8 0.007544176 0.000698209 -0.001134506 5 1 0.000000401 0.000000773 -0.000000234 6 1 -0.000000718 0.000000051 -0.000000848 7 1 -0.000000478 0.000000562 -0.000000195 8 1 -0.000002471 -0.000001215 -0.000019654 ------------------------------------------------------------------- Cartesian Forces: Max 0.009445300 RMS 0.003140331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009276322 RMS 0.002408388 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 231 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.81D-06 DEPred=-2.81D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8854D-02 Trust test= 9.99D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03782 0.09876 0.10436 0.15384 Eigenvalues --- 0.15978 0.16695 0.19303 0.23591 0.27843 Eigenvalues --- 0.33540 0.34713 0.34808 0.35073 0.36343 Eigenvalues --- 0.40356 0.923361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.94079393D-03 Quartic linear search produced a step of -0.00159. Iteration 1 RMS(Cart)= 0.00005683 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70969 0.00000 -0.00000 0.00000 0.00000 2.70969 R2 2.06225 -0.00000 -0.00000 -0.00000 -0.00000 2.06225 R3 2.05414 0.00000 0.00000 0.00000 0.00000 2.05414 R4 2.06915 -0.00000 -0.00000 0.00000 0.00000 2.06915 R5 2.56112 0.00000 -0.00000 0.00001 0.00001 2.56113 R6 2.25288 0.00000 0.00000 0.00000 0.00000 2.25288 R7 2.08938 -0.00000 0.00000 0.00000 0.00000 2.08939 A1 1.91390 -0.00000 -0.00000 -0.00001 -0.00001 1.91389 A2 1.86365 0.00000 0.00000 0.00001 0.00001 1.86365 A3 1.94120 0.00000 -0.00000 0.00000 0.00000 1.94121 A4 1.91963 -0.00000 -0.00000 -0.00000 -0.00000 1.91963 A5 1.91518 0.00000 -0.00000 0.00000 0.00000 1.91518 A6 1.90970 -0.00000 0.00000 -0.00000 -0.00000 1.90970 A7 2.01326 0.00000 0.00000 0.00003 0.00003 2.01329 A8 2.15650 0.00002 -0.00000 -0.00002 -0.00002 2.15648 A9 1.96923 -0.00005 0.00000 -0.00012 -0.00012 1.96911 A10 2.15711 0.00014 0.00000 0.00015 0.00015 2.15726 D1 1.36250 0.00000 0.00001 0.00005 0.00006 1.36256 D2 -2.84145 -0.00000 0.00001 0.00005 0.00006 -2.84139 D3 -0.75904 0.00000 0.00001 0.00005 0.00006 -0.75898 D4 -2.26893 -0.00928 -0.00000 0.00000 0.00000 -2.26893 D5 0.84563 -0.00510 -0.00001 0.00002 0.00001 0.84564 D6 3.11168 0.00461 -0.00001 0.00002 0.00000 3.11168 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000057 0.001200 YES Predicted change in Energy=-3.110124D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4339 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3553 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1057 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6581 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.7791 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2228 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.987 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7317 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4177 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3514 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5585 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8286 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5936 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 78.0654 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -162.8032 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -43.4897 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -130.0 -DE/DX = -0.0093 ! ! D5 D(1,2,3,8) 48.4511 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.2861 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413202 RMS(Int)= 0.00216840 Iteration 2 RMS(Cart)= 0.00001536 RMS(Int)= 0.00216835 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216835 Iteration 1 RMS(Cart)= 0.00146718 RMS(Int)= 0.00076967 Iteration 2 RMS(Cart)= 0.00052087 RMS(Int)= 0.00085324 Iteration 3 RMS(Cart)= 0.00018490 RMS(Int)= 0.00091728 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094332 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095294 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095640 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095763 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095807 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092906 -0.080271 0.071828 2 8 0 1.144738 0.606210 0.763547 3 6 0 1.372178 0.190465 2.033287 4 8 0 1.430910 0.928448 2.967746 5 1 0 -0.874487 0.298242 0.406194 6 1 0 0.226787 0.126023 -0.986991 7 1 0 0.145933 -1.160653 0.241743 8 1 0 1.462331 -0.908465 2.115146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433905 0.000000 3 C 2.357362 1.355290 0.000000 4 O 3.345760 2.245935 1.192176 0.000000 5 H 1.091294 2.073600 2.776067 3.503364 0.000000 6 H 1.087005 2.034109 3.230813 4.211145 1.784216 7 H 1.094947 2.095638 2.557113 3.666961 1.787925 8 H 2.595452 2.054732 1.105656 2.025380 3.136459 6 7 8 6 H 0.000000 7 H 1.780971 0.000000 8 H 3.495709 2.303506 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.3701396 4.8360160 4.7057192 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8087568946 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002817 -0.002087 -0.004321 Rot= 1.000000 -0.000044 0.000931 -0.000264 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129001494 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003916096 -0.003953458 -0.001960155 2 8 -0.001695964 0.006191489 0.002074434 3 6 -0.010486683 -0.003011979 0.000979332 4 8 0.007929246 0.000765419 -0.001083319 5 1 0.000001106 0.000000864 0.000035031 6 1 0.000002534 0.000000205 -0.000003754 7 1 0.000000700 -0.000019673 -0.000002458 8 1 0.000332965 0.000027132 -0.000039111 ------------------------------------------------------------------- Cartesian Forces: Max 0.010486683 RMS 0.003323344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009506080 RMS 0.002470379 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 232 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03782 0.09876 0.10436 0.15382 Eigenvalues --- 0.15977 0.16694 0.19303 0.23592 0.27843 Eigenvalues --- 0.33539 0.34713 0.34808 0.35073 0.36343 Eigenvalues --- 0.40357 0.923361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.70904323D-06 EMin= 1.94081483D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00249522 RMS(Int)= 0.00000664 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000333 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000333 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70969 -0.00004 0.00000 0.00008 0.00008 2.70976 R2 2.06225 0.00001 0.00000 0.00004 0.00004 2.06229 R3 2.05414 0.00000 0.00000 -0.00002 -0.00002 2.05412 R4 2.06915 0.00002 0.00000 0.00008 0.00008 2.06923 R5 2.56113 0.00017 0.00000 0.00066 0.00066 2.56179 R6 2.25289 0.00002 0.00000 -0.00010 -0.00010 2.25279 R7 2.08939 -0.00000 0.00000 -0.00004 -0.00004 2.08935 A1 1.91389 -0.00004 0.00000 0.00020 0.00020 1.91409 A2 1.86365 0.00001 0.00000 -0.00024 -0.00024 1.86341 A3 1.94121 0.00001 0.00000 0.00001 0.00001 1.94122 A4 1.91963 0.00002 0.00000 0.00007 0.00007 1.91970 A5 1.91518 -0.00000 0.00000 0.00002 0.00002 1.91520 A6 1.90970 -0.00000 0.00000 -0.00005 -0.00005 1.90964 A7 2.01329 -0.00016 0.00000 -0.00107 -0.00107 2.01222 A8 2.15643 0.00015 0.00000 0.00038 0.00037 2.15680 A9 1.96919 -0.00010 0.00000 -0.00003 -0.00004 1.96915 A10 2.15701 0.00009 0.00000 -0.00010 -0.00011 2.15690 D1 1.36256 -0.00003 0.00000 -0.00658 -0.00658 1.35598 D2 -2.84139 -0.00002 0.00000 -0.00653 -0.00653 -2.84793 D3 -0.75898 -0.00001 0.00000 -0.00674 -0.00674 -0.76572 D4 -2.25148 -0.00951 0.00000 0.00000 0.00000 -2.25148 D5 0.85524 -0.00494 0.00000 0.00774 0.00774 0.86298 D6 3.10301 0.00505 0.00000 0.00856 0.00856 3.11157 Item Value Threshold Converged? Maximum Force 0.000323 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004668 0.001800 NO RMS Displacement 0.002499 0.001200 NO Predicted change in Energy=-2.846904D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093136 -0.080423 0.071512 2 8 0 1.146848 0.604071 0.762424 3 6 0 1.370132 0.190241 2.033897 4 8 0 1.430295 0.929787 2.966962 5 1 0 -0.873445 0.298082 0.408300 6 1 0 0.225353 0.127759 -0.987138 7 1 0 0.145781 -1.161203 0.239273 8 1 0 1.463197 -0.908314 2.117270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433946 0.000000 3 C 2.356890 1.355638 0.000000 4 O 3.345467 2.246424 1.192123 0.000000 5 H 1.091316 2.073793 2.772694 3.500431 0.000000 6 H 1.086996 2.033960 3.231265 4.210705 1.784268 7 H 1.094990 2.095714 2.558537 3.669128 1.787989 8 H 2.597614 2.054992 1.105637 2.025258 3.136218 6 7 8 6 H 0.000000 7 H 1.780966 0.000000 8 H 3.499007 2.307902 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.3382902 4.8360885 4.7061757 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8024165247 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001118 -0.000870 -0.001303 Rot= 1.000000 0.000553 0.000374 0.000687 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129004339 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003869279 -0.003967968 -0.001971754 2 8 -0.001940766 0.006119199 0.002333616 3 6 -0.009486678 -0.002913306 0.000749962 4 8 0.007561305 0.000761884 -0.001090717 5 1 0.000000395 0.000000767 -0.000000204 6 1 -0.000000782 0.000000080 -0.000000846 7 1 -0.000000484 0.000000599 -0.000000200 8 1 -0.000002269 -0.000001254 -0.000019856 ------------------------------------------------------------------- Cartesian Forces: Max 0.009486678 RMS 0.003157343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009294455 RMS 0.002413054 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 232 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.85D-06 DEPred=-2.85D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.63D-02 DXNew= 8.4853D-01 4.8959D-02 Trust test= 9.99D-01 RLast= 1.63D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03773 0.09875 0.10436 0.15384 Eigenvalues --- 0.15976 0.16693 0.19303 0.23601 0.27861 Eigenvalues --- 0.33541 0.34713 0.34808 0.35073 0.36355 Eigenvalues --- 0.40352 0.923341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.94411506D-03 Quartic linear search produced a step of -0.00143. Iteration 1 RMS(Cart)= 0.00005488 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70976 0.00000 -0.00000 0.00000 0.00000 2.70977 R2 2.06229 -0.00000 -0.00000 -0.00000 -0.00000 2.06229 R3 2.05412 0.00000 0.00000 0.00000 0.00000 2.05413 R4 2.06923 -0.00000 -0.00000 0.00000 -0.00000 2.06923 R5 2.56179 0.00000 -0.00000 0.00001 0.00001 2.56179 R6 2.25279 0.00000 0.00000 0.00000 0.00000 2.25279 R7 2.08935 -0.00000 0.00000 0.00000 0.00000 2.08936 A1 1.91409 -0.00000 -0.00000 -0.00001 -0.00001 1.91408 A2 1.86341 0.00000 0.00000 0.00001 0.00001 1.86342 A3 1.94122 0.00000 -0.00000 0.00000 0.00000 1.94122 A4 1.91970 -0.00000 -0.00000 -0.00000 -0.00000 1.91970 A5 1.91520 0.00000 -0.00000 0.00000 0.00000 1.91520 A6 1.90964 -0.00000 0.00000 -0.00000 -0.00000 1.90964 A7 2.01222 0.00001 0.00000 0.00003 0.00003 2.01225 A8 2.15680 0.00002 -0.00000 -0.00002 -0.00002 2.15678 A9 1.96915 -0.00005 0.00000 -0.00012 -0.00012 1.96902 A10 2.15690 0.00014 0.00000 0.00015 0.00015 2.15705 D1 1.35598 0.00000 0.00001 0.00004 0.00005 1.35603 D2 -2.84793 -0.00000 0.00001 0.00004 0.00005 -2.84788 D3 -0.76572 0.00000 0.00001 0.00004 0.00005 -0.76566 D4 -2.25148 -0.00929 -0.00000 0.00000 0.00000 -2.25147 D5 0.86298 -0.00511 -0.00001 0.00002 0.00001 0.86299 D6 3.11157 0.00462 -0.00001 0.00002 0.00000 3.11157 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-3.239716D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4339 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3556 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6691 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.7656 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2235 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9906 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7328 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4145 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2916 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5755 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8239 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5811 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 77.692 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -163.1741 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -43.8723 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -129.0 -DE/DX = -0.0093 ! ! D5 D(1,2,3,8) 49.4451 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.2797 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413287 RMS(Int)= 0.00216833 Iteration 2 RMS(Cart)= 0.00001535 RMS(Int)= 0.00216828 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216828 Iteration 1 RMS(Cart)= 0.00146739 RMS(Int)= 0.00076960 Iteration 2 RMS(Cart)= 0.00052092 RMS(Int)= 0.00085315 Iteration 3 RMS(Cart)= 0.00018490 RMS(Int)= 0.00091718 Iteration 4 RMS(Cart)= 0.00006563 RMS(Int)= 0.00094322 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095284 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095629 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095753 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095796 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095812 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092845 -0.079835 0.072089 2 8 0 1.149812 0.601913 0.760740 3 6 0 1.372901 0.189456 2.032697 4 8 0 1.419706 0.928686 2.966784 5 1 0 -0.871968 0.302882 0.409188 6 1 0 0.224763 0.125994 -0.987059 7 1 0 0.141608 -1.160511 0.241692 8 1 0 1.471630 -0.908584 2.116368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433946 0.000000 3 C 2.356914 1.355641 0.000000 4 O 3.340200 2.246387 1.192129 0.000000 5 H 1.091317 2.073790 2.772740 3.490659 0.000000 6 H 1.086997 2.033966 3.231281 4.207740 1.784268 7 H 1.094990 2.095717 2.558553 3.663933 1.787991 8 H 2.601336 2.054969 1.105640 2.025208 3.142382 6 7 8 6 H 0.000000 7 H 1.780966 0.000000 8 H 3.500898 2.312323 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.0525319 4.8421264 4.7178695 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8175636681 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002792 -0.002104 -0.004344 Rot= 1.000000 -0.000051 0.000928 -0.000270 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128749854 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003885568 -0.003994378 -0.001940465 2 8 -0.001640769 0.006277904 0.002066724 3 6 -0.010524673 -0.003128909 0.000918804 4 8 0.007940010 0.000832245 -0.001036258 5 1 0.000000352 0.000000467 0.000034496 6 1 0.000003107 0.000000634 -0.000003420 7 1 0.000000862 -0.000018824 -0.000002918 8 1 0.000335543 0.000030861 -0.000036963 ------------------------------------------------------------------- Cartesian Forces: Max 0.010524673 RMS 0.003338683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009515727 RMS 0.002472858 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 233 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03773 0.09875 0.10436 0.15382 Eigenvalues --- 0.15976 0.16693 0.19303 0.23602 0.27861 Eigenvalues --- 0.33541 0.34713 0.34808 0.35073 0.36355 Eigenvalues --- 0.40352 0.923341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.79189387D-06 EMin= 1.94413499D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00251524 RMS(Int)= 0.00000668 Iteration 2 RMS(Cart)= 0.00000811 RMS(Int)= 0.00000339 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000339 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70977 -0.00004 0.00000 0.00008 0.00008 2.70985 R2 2.06229 0.00001 0.00000 0.00004 0.00004 2.06233 R3 2.05413 0.00000 0.00000 -0.00002 -0.00002 2.05411 R4 2.06923 0.00002 0.00000 0.00008 0.00008 2.06931 R5 2.56179 0.00017 0.00000 0.00066 0.00066 2.56245 R6 2.25280 0.00002 0.00000 -0.00010 -0.00010 2.25270 R7 2.08936 -0.00000 0.00000 -0.00004 -0.00004 2.08932 A1 1.91408 -0.00003 0.00000 0.00021 0.00021 1.91429 A2 1.86342 0.00001 0.00000 -0.00025 -0.00025 1.86317 A3 1.94122 0.00001 0.00000 0.00001 0.00001 1.94123 A4 1.91970 0.00002 0.00000 0.00006 0.00006 1.91976 A5 1.91520 -0.00000 0.00000 0.00002 0.00002 1.91522 A6 1.90964 -0.00000 0.00000 -0.00005 -0.00005 1.90959 A7 2.01225 -0.00016 0.00000 -0.00105 -0.00105 2.01120 A8 2.15672 0.00015 0.00000 0.00037 0.00036 2.15709 A9 1.96911 -0.00010 0.00000 -0.00002 -0.00003 1.96907 A10 2.15679 0.00009 0.00000 -0.00010 -0.00011 2.15668 D1 1.35603 -0.00003 0.00000 -0.00655 -0.00655 1.34949 D2 -2.84787 -0.00002 0.00000 -0.00651 -0.00651 -2.85438 D3 -0.76566 -0.00001 0.00000 -0.00672 -0.00672 -0.77238 D4 -2.23402 -0.00952 0.00000 0.00000 0.00000 -2.23402 D5 0.87259 -0.00494 0.00000 0.00781 0.00781 0.88040 D6 3.10289 0.00506 0.00000 0.00864 0.00864 3.11153 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004740 0.001800 NO RMS Displacement 0.002519 0.001200 NO Predicted change in Energy=-2.888208D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.093054 -0.079989 0.071764 2 8 0 1.151889 0.599730 0.759642 3 6 0 1.370854 0.189206 2.033313 4 8 0 1.419098 0.930050 2.965981 5 1 0 -0.870944 0.302722 0.411266 6 1 0 0.223348 0.127764 -0.987200 7 1 0 0.141409 -1.161066 0.239184 8 1 0 1.472588 -0.908418 2.118550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433990 0.000000 3 C 2.356462 1.355992 0.000000 4 O 3.339920 2.246875 1.192077 0.000000 5 H 1.091339 2.073990 2.769402 3.487751 0.000000 6 H 1.086989 2.033814 3.231725 4.207270 1.784319 7 H 1.095031 2.095793 2.560014 3.666153 1.788056 8 H 2.603602 2.055235 1.105619 2.025084 3.142264 6 7 8 6 H 0.000000 7 H 1.780958 0.000000 8 H 3.504277 2.316870 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 36.0214326 4.8421514 4.7182951 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8109716884 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001088 -0.000889 -0.001291 Rot= 1.000000 0.000556 0.000372 0.000691 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128752741 A.U. after 7 cycles NFock= 7 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003839805 -0.004007259 -0.001952670 2 8 -0.001890072 0.006202466 0.002325384 3 6 -0.009514810 -0.003020522 0.000694490 4 8 0.007568090 0.000825093 -0.001045934 5 1 0.000000393 0.000000767 -0.000000173 6 1 -0.000000848 0.000000109 -0.000000847 7 1 -0.000000492 0.000000640 -0.000000206 8 1 -0.000002066 -0.000001293 -0.000020043 ------------------------------------------------------------------- Cartesian Forces: Max 0.009514810 RMS 0.003170529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009301012 RMS 0.002414713 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 233 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-06 DEPred=-2.89D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9094D-02 Trust test= 1.00D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03763 0.09875 0.10436 0.15385 Eigenvalues --- 0.15975 0.16692 0.19303 0.23612 0.27880 Eigenvalues --- 0.33542 0.34712 0.34808 0.35072 0.36367 Eigenvalues --- 0.40348 0.923321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.94730592D-03 Quartic linear search produced a step of -0.00127. Iteration 1 RMS(Cart)= 0.00005291 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70985 0.00000 -0.00000 0.00000 0.00000 2.70985 R2 2.06233 -0.00000 -0.00000 -0.00000 -0.00000 2.06233 R3 2.05411 0.00000 0.00000 0.00000 0.00000 2.05411 R4 2.06931 -0.00000 -0.00000 -0.00000 -0.00000 2.06931 R5 2.56245 0.00000 -0.00000 0.00001 0.00001 2.56246 R6 2.25270 0.00000 0.00000 0.00000 0.00000 2.25270 R7 2.08932 -0.00000 0.00000 0.00000 0.00000 2.08932 A1 1.91429 -0.00000 -0.00000 -0.00001 -0.00001 1.91428 A2 1.86317 0.00000 0.00000 0.00001 0.00001 1.86317 A3 1.94123 0.00000 -0.00000 0.00000 0.00000 1.94123 A4 1.91976 -0.00000 -0.00000 -0.00000 -0.00000 1.91976 A5 1.91522 0.00000 -0.00000 0.00000 0.00000 1.91522 A6 1.90959 -0.00000 0.00000 -0.00000 -0.00000 1.90959 A7 2.01120 0.00001 0.00000 0.00003 0.00003 2.01123 A8 2.15709 0.00002 -0.00000 -0.00002 -0.00002 2.15707 A9 1.96907 -0.00005 0.00000 -0.00013 -0.00013 1.96895 A10 2.15668 0.00014 0.00000 0.00015 0.00015 2.15683 D1 1.34949 0.00000 0.00001 0.00004 0.00005 1.34953 D2 -2.85438 -0.00000 0.00001 0.00003 0.00004 -2.85434 D3 -0.77238 0.00000 0.00001 0.00004 0.00005 -0.77234 D4 -2.23402 -0.00930 -0.00000 0.00000 0.00000 -2.23402 D5 0.88040 -0.00512 -0.00001 0.00002 0.00001 0.88041 D6 3.11153 0.00463 -0.00001 0.00002 0.00001 3.11154 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000191 0.001800 YES RMS Displacement 0.000053 0.001200 YES Predicted change in Energy=-3.369437D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.356 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6806 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.7517 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2242 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9941 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7341 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4113 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2331 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.5921 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8196 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5688 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 77.3198 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -163.5441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -44.2543 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -128.0 -DE/DX = -0.0093 ! ! D5 D(1,2,3,8) 50.4431 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.2777 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413369 RMS(Int)= 0.00216826 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00216821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216821 Iteration 1 RMS(Cart)= 0.00146759 RMS(Int)= 0.00076952 Iteration 2 RMS(Cart)= 0.00052095 RMS(Int)= 0.00085307 Iteration 3 RMS(Cart)= 0.00018490 RMS(Int)= 0.00091708 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094312 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095273 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095618 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095742 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095785 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092766 -0.079396 0.072345 2 8 0 1.154834 0.597555 0.757967 3 6 0 1.373615 0.188428 2.032123 4 8 0 1.408506 0.928863 2.965717 5 1 0 -0.869446 0.307519 0.412147 6 1 0 0.222760 0.126015 -0.987115 7 1 0 0.137242 -1.160353 0.241608 8 1 0 1.481020 -0.908631 2.117709 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.433991 0.000000 3 C 2.356488 1.355995 0.000000 4 O 3.334571 2.246837 1.192082 0.000000 5 H 1.091339 2.073987 2.769445 3.477910 0.000000 6 H 1.086990 2.033819 3.231742 4.204217 1.784319 7 H 1.095032 2.095796 2.560034 3.660835 1.788058 8 H 2.607373 2.055211 1.105622 2.025034 3.148437 6 7 8 6 H 0.000000 7 H 1.780959 0.000000 8 H 3.506229 2.321392 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.7372378 4.8483808 4.7301138 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8264317542 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002768 -0.002122 -0.004367 Rot= 1.000000 -0.000059 0.000925 -0.000276 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128498204 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003849881 -0.004029863 -0.001918347 2 8 -0.001583453 0.006356011 0.002056148 3 6 -0.010549233 -0.003242529 0.000857906 4 8 0.007940328 0.000898482 -0.000988353 5 1 -0.000000394 0.000000070 0.000033941 6 1 0.000003666 0.000001061 -0.000003093 7 1 0.000001048 -0.000017931 -0.000003364 8 1 0.000338157 0.000034700 -0.000034838 ------------------------------------------------------------------- Cartesian Forces: Max 0.010549233 RMS 0.003350142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009513669 RMS 0.002472300 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 234 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03764 0.09875 0.10436 0.15383 Eigenvalues --- 0.15974 0.16691 0.19303 0.23612 0.27880 Eigenvalues --- 0.33542 0.34712 0.34808 0.35072 0.36367 Eigenvalues --- 0.40348 0.923321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.87871015D-06 EMin= 1.94732490D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00253810 RMS(Int)= 0.00000673 Iteration 2 RMS(Cart)= 0.00000814 RMS(Int)= 0.00000345 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000345 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70985 -0.00004 0.00000 0.00009 0.00009 2.70994 R2 2.06233 0.00001 0.00000 0.00004 0.00004 2.06238 R3 2.05411 0.00000 0.00000 -0.00002 -0.00002 2.05410 R4 2.06931 0.00002 0.00000 0.00007 0.00007 2.06938 R5 2.56246 0.00018 0.00000 0.00067 0.00067 2.56313 R6 2.25271 0.00002 0.00000 -0.00010 -0.00010 2.25261 R7 2.08932 -0.00000 0.00000 -0.00004 -0.00004 2.08928 A1 1.91428 -0.00003 0.00000 0.00021 0.00021 1.91449 A2 1.86317 0.00000 0.00000 -0.00026 -0.00026 1.86292 A3 1.94123 0.00001 0.00000 0.00001 0.00001 1.94124 A4 1.91976 0.00002 0.00000 0.00006 0.00006 1.91981 A5 1.91522 -0.00000 0.00000 0.00003 0.00003 1.91525 A6 1.90959 -0.00000 0.00000 -0.00006 -0.00006 1.90953 A7 2.01123 -0.00016 0.00000 -0.00103 -0.00103 2.01020 A8 2.15701 0.00015 0.00000 0.00037 0.00036 2.15737 A9 1.96903 -0.00009 0.00000 -0.00001 -0.00002 1.96901 A10 2.15658 0.00009 0.00000 -0.00010 -0.00011 2.15647 D1 1.34953 -0.00003 0.00000 -0.00652 -0.00652 1.34301 D2 -2.85434 -0.00002 0.00000 -0.00649 -0.00649 -2.86083 D3 -0.77234 -0.00001 0.00000 -0.00671 -0.00671 -0.77904 D4 -2.21657 -0.00951 0.00000 0.00000 0.00000 -2.21657 D5 0.89001 -0.00494 0.00000 0.00788 0.00788 0.89789 D6 3.10286 0.00506 0.00000 0.00872 0.00872 3.11158 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004818 0.001800 NO RMS Displacement 0.002541 0.001200 NO Predicted change in Energy=-2.931502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092954 -0.079553 0.072011 2 8 0 1.156879 0.595326 0.756893 3 6 0 1.371567 0.188153 2.032746 4 8 0 1.407908 0.930254 2.964895 5 1 0 -0.868441 0.307358 0.414196 6 1 0 0.221364 0.127820 -0.987251 7 1 0 0.136995 -1.160911 0.239058 8 1 0 1.482071 -0.908448 2.119952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434036 0.000000 3 C 2.356056 1.356349 0.000000 4 O 3.334305 2.247323 1.192030 0.000000 5 H 1.091363 2.074196 2.766144 3.475029 0.000000 6 H 1.086982 2.033664 3.232181 4.203718 1.784367 7 H 1.095071 2.095873 2.561535 3.663110 1.788125 8 H 2.609746 2.055484 1.105599 2.024908 3.148443 6 7 8 6 H 0.000000 7 H 1.780949 0.000000 8 H 3.509693 2.326097 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.7069488 4.8483548 4.7305038 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8195792396 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001057 -0.000908 -0.001278 Rot= 1.000000 0.000560 0.000370 0.000696 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128501135 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003805225 -0.004041089 -0.001931062 2 8 -0.001837320 0.006277453 0.002313997 3 6 -0.009529315 -0.003124189 0.000638810 4 8 0.007564298 0.000887558 -0.001000325 5 1 0.000000396 0.000000772 -0.000000141 6 1 -0.000000918 0.000000139 -0.000000853 7 1 -0.000000504 0.000000687 -0.000000212 8 1 -0.000001863 -0.000001332 -0.000020214 ------------------------------------------------------------------- Cartesian Forces: Max 0.009529315 RMS 0.003179752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009295716 RMS 0.002413295 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 234 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.93D-06 DEPred=-2.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 8.4853D-01 4.9255D-02 Trust test= 1.00D+00 RLast= 1.64D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03753 0.09874 0.10436 0.15385 Eigenvalues --- 0.15973 0.16690 0.19304 0.23624 0.27899 Eigenvalues --- 0.33543 0.34712 0.34808 0.35072 0.36380 Eigenvalues --- 0.40343 0.923291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95034004D-03 Quartic linear search produced a step of -0.00110. Iteration 1 RMS(Cart)= 0.00005079 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70994 0.00000 -0.00000 0.00000 0.00000 2.70994 R2 2.06238 -0.00000 -0.00000 -0.00000 -0.00000 2.06238 R3 2.05410 0.00000 0.00000 0.00000 0.00000 2.05410 R4 2.06938 -0.00000 -0.00000 -0.00000 -0.00000 2.06938 R5 2.56313 0.00000 -0.00000 0.00001 0.00001 2.56313 R6 2.25261 0.00000 0.00000 0.00000 0.00000 2.25261 R7 2.08928 -0.00000 0.00000 0.00000 0.00000 2.08928 A1 1.91449 -0.00000 -0.00000 -0.00001 -0.00001 1.91449 A2 1.86292 0.00000 0.00000 0.00001 0.00001 1.86292 A3 1.94124 0.00000 -0.00000 0.00000 0.00000 1.94124 A4 1.91981 -0.00000 -0.00000 -0.00000 -0.00000 1.91981 A5 1.91525 0.00000 -0.00000 0.00000 0.00000 1.91525 A6 1.90953 -0.00000 0.00000 -0.00000 -0.00000 1.90953 A7 2.01020 0.00001 0.00000 0.00003 0.00003 2.01023 A8 2.15737 0.00002 -0.00000 -0.00002 -0.00002 2.15735 A9 1.96901 -0.00005 0.00000 -0.00013 -0.00013 1.96888 A10 2.15647 0.00014 0.00000 0.00015 0.00015 2.15662 D1 1.34301 0.00000 0.00001 0.00003 0.00004 1.34304 D2 -2.86083 -0.00000 0.00001 0.00003 0.00003 -2.86079 D3 -0.77904 0.00000 0.00001 0.00003 0.00004 -0.77901 D4 -2.21657 -0.00930 -0.00000 0.00000 0.00000 -2.21657 D5 0.89789 -0.00511 -0.00001 0.00002 0.00001 0.89790 D6 3.11158 0.00462 -0.00001 0.00002 0.00001 3.11159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000184 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-3.503172D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3563 -DE/DX = 0.0 ! ! R6 R(3,4) 1.192 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.6925 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.7373 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2249 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9972 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7357 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.408 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1761 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6083 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8158 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5565 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 76.9487 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -163.9133 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -44.636 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -127.0 -DE/DX = -0.0093 ! ! D5 D(1,2,3,8) 51.4455 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.2805 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413450 RMS(Int)= 0.00216819 Iteration 2 RMS(Cart)= 0.00001534 RMS(Int)= 0.00216814 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216814 Iteration 1 RMS(Cart)= 0.00146778 RMS(Int)= 0.00076945 Iteration 2 RMS(Cart)= 0.00052099 RMS(Int)= 0.00085298 Iteration 3 RMS(Cart)= 0.00018490 RMS(Int)= 0.00091698 Iteration 4 RMS(Cart)= 0.00006562 RMS(Int)= 0.00094301 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095262 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095607 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095731 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095774 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095790 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092671 -0.078955 0.072594 2 8 0 1.159804 0.593132 0.755227 3 6 0 1.374318 0.187383 2.031566 4 8 0 1.397314 0.928981 2.964545 5 1 0 -0.866922 0.312152 0.415070 6 1 0 0.220779 0.126087 -0.987160 7 1 0 0.132833 -1.160178 0.241486 8 1 0 1.490500 -0.908602 2.119172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434037 0.000000 3 C 2.356083 1.356351 0.000000 4 O 3.328875 2.247285 1.192035 0.000000 5 H 1.091363 2.074193 2.766186 3.465122 0.000000 6 H 1.086983 2.033670 3.232200 4.200577 1.784366 7 H 1.095071 2.095876 2.561560 3.657670 1.788126 8 H 2.613565 2.055459 1.105602 2.024859 3.154622 6 7 8 6 H 0.000000 7 H 1.780950 0.000000 8 H 3.511704 2.330719 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.4244688 4.8547975 4.7424228 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8353517687 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.21D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002744 -0.002140 -0.004388 Rot= 1.000000 -0.000067 0.000921 -0.000282 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128246869 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003809046 -0.004059670 -0.001893823 2 8 -0.001524174 0.006425352 0.002042670 3 6 -0.010559992 -0.003352332 0.000796858 4 8 0.007929974 0.000963839 -0.000939769 5 1 -0.000001133 -0.000000330 0.000033364 6 1 0.000004211 0.000001483 -0.000002772 7 1 0.000001262 -0.000016995 -0.000003792 8 1 0.000340805 0.000038653 -0.000032736 ------------------------------------------------------------------- Cartesian Forces: Max 0.010559992 RMS 0.003357581 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009499633 RMS 0.002468635 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 235 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03754 0.09874 0.10436 0.15383 Eigenvalues --- 0.15973 0.16690 0.19304 0.23624 0.27900 Eigenvalues --- 0.33543 0.34712 0.34808 0.35072 0.36380 Eigenvalues --- 0.40344 0.923291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.96960193D-06 EMin= 1.95035810D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00256381 RMS(Int)= 0.00000679 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000352 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000352 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70994 -0.00004 0.00000 0.00009 0.00009 2.71003 R2 2.06238 0.00001 0.00000 0.00004 0.00004 2.06242 R3 2.05410 0.00000 0.00000 -0.00002 -0.00002 2.05408 R4 2.06938 0.00002 0.00000 0.00007 0.00007 2.06945 R5 2.56313 0.00018 0.00000 0.00067 0.00067 2.56380 R6 2.25262 0.00002 0.00000 -0.00010 -0.00010 2.25252 R7 2.08929 -0.00001 0.00000 -0.00005 -0.00005 2.08924 A1 1.91449 -0.00003 0.00000 0.00022 0.00022 1.91471 A2 1.86292 0.00000 0.00000 -0.00026 -0.00026 1.86266 A3 1.94124 0.00001 0.00000 0.00001 0.00001 1.94125 A4 1.91981 0.00002 0.00000 0.00005 0.00005 1.91986 A5 1.91525 -0.00000 0.00000 0.00003 0.00003 1.91528 A6 1.90953 -0.00000 0.00000 -0.00006 -0.00006 1.90947 A7 2.01023 -0.00016 0.00000 -0.00100 -0.00100 2.00924 A8 2.15730 0.00015 0.00000 0.00036 0.00035 2.15765 A9 1.96896 -0.00009 0.00000 -0.00001 -0.00002 1.96895 A10 2.15636 0.00009 0.00000 -0.00010 -0.00011 2.15625 D1 1.34304 -0.00003 0.00000 -0.00650 -0.00650 1.33654 D2 -2.86079 -0.00002 0.00000 -0.00647 -0.00647 -2.86726 D3 -0.77901 -0.00001 0.00000 -0.00669 -0.00669 -0.78570 D4 -2.19912 -0.00950 0.00000 0.00000 0.00000 -2.19912 D5 0.90751 -0.00493 0.00000 0.00796 0.00796 0.91547 D6 3.10291 0.00505 0.00000 0.00881 0.00881 3.11172 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.004901 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-2.976842D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092837 -0.079114 0.072250 2 8 0 1.161816 0.590854 0.754180 3 6 0 1.372270 0.187081 2.032198 4 8 0 1.396726 0.930400 2.963703 5 1 0 -0.865937 0.311990 0.417091 6 1 0 0.219401 0.127929 -0.987292 7 1 0 0.132538 -1.160741 0.238892 8 1 0 1.491645 -0.908400 2.121478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434086 0.000000 3 C 2.355674 1.356707 0.000000 4 O 3.328625 2.247770 1.191983 0.000000 5 H 1.091386 2.074410 2.762923 3.462270 0.000000 6 H 1.086975 2.033511 3.232634 4.200050 1.784412 7 H 1.095108 2.095953 2.563104 3.660005 1.788195 8 H 2.616049 2.055737 1.105576 2.024732 3.154755 6 7 8 6 H 0.000000 7 H 1.780938 0.000000 8 H 3.515256 2.335589 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.3950516 4.8547173 4.7427719 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8282294830 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001026 -0.000928 -0.001265 Rot= 1.000000 0.000563 0.000368 0.000701 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128249845 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003765547 -0.004069209 -0.001906948 2 8 -0.001782660 0.006343701 0.002299404 3 6 -0.009529833 -0.003223797 0.000583150 4 8 0.007549705 0.000948987 -0.000954053 5 1 0.000000403 0.000000781 -0.000000109 6 1 -0.000000987 0.000000170 -0.000000860 7 1 -0.000000515 0.000000738 -0.000000217 8 1 -0.000001659 -0.000001370 -0.000020367 ------------------------------------------------------------------- Cartesian Forces: Max 0.009529833 RMS 0.003184872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009278293 RMS 0.002408727 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 235 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-06 DEPred=-2.98D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9442D-02 Trust test= 1.00D+00 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03743 0.09873 0.10436 0.15385 Eigenvalues --- 0.15972 0.16689 0.19304 0.23637 0.27920 Eigenvalues --- 0.33544 0.34711 0.34808 0.35071 0.36393 Eigenvalues --- 0.40339 0.923261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95321869D-03 Quartic linear search produced a step of -0.00092. Iteration 1 RMS(Cart)= 0.00004890 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71003 0.00000 -0.00000 0.00000 0.00000 2.71003 R2 2.06242 -0.00000 -0.00000 -0.00000 -0.00000 2.06242 R3 2.05408 0.00000 0.00000 0.00000 0.00000 2.05409 R4 2.06945 -0.00000 -0.00000 -0.00000 -0.00000 2.06945 R5 2.56380 0.00000 -0.00000 0.00001 0.00000 2.56381 R6 2.25252 0.00000 0.00000 0.00000 0.00000 2.25252 R7 2.08924 -0.00000 0.00000 0.00000 0.00000 2.08924 A1 1.91471 -0.00000 -0.00000 -0.00001 -0.00001 1.91470 A2 1.86266 0.00000 0.00000 0.00001 0.00001 1.86266 A3 1.94125 0.00000 -0.00000 0.00000 0.00000 1.94126 A4 1.91986 -0.00000 -0.00000 -0.00000 -0.00000 1.91986 A5 1.91528 0.00000 -0.00000 0.00000 0.00000 1.91528 A6 1.90947 -0.00000 0.00000 -0.00000 -0.00000 1.90947 A7 2.00924 0.00001 0.00000 0.00003 0.00003 2.00927 A8 2.15765 0.00002 -0.00000 -0.00002 -0.00002 2.15762 A9 1.96895 -0.00005 0.00000 -0.00013 -0.00013 1.96882 A10 2.15625 0.00014 0.00000 0.00015 0.00015 2.15641 D1 1.33654 0.00000 0.00001 0.00002 0.00003 1.33657 D2 -2.86726 -0.00000 0.00001 0.00002 0.00002 -2.86724 D3 -0.78570 0.00000 0.00001 0.00002 0.00003 -0.78567 D4 -2.19912 -0.00928 -0.00000 0.00000 0.00000 -2.19911 D5 0.91547 -0.00510 -0.00001 0.00002 0.00001 0.91548 D6 3.11172 0.00461 -0.00001 0.00002 0.00001 3.11173 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000176 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-3.636781D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4341 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3567 -DE/DX = 0.0 ! ! R6 R(3,4) 1.192 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7048 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.7224 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2256 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0002 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7375 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4047 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1207 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6241 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8124 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5443 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 76.5783 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -164.282 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -45.0174 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -126.0 -DE/DX = -0.0093 ! ! D5 D(1,2,3,8) 52.4524 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.2884 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413529 RMS(Int)= 0.00216812 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00216807 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216807 Iteration 1 RMS(Cart)= 0.00146797 RMS(Int)= 0.00076937 Iteration 2 RMS(Cart)= 0.00052102 RMS(Int)= 0.00085290 Iteration 3 RMS(Cart)= 0.00018490 RMS(Int)= 0.00091689 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094291 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095251 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095596 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095719 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095763 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092558 -0.078510 0.072836 2 8 0 1.164722 0.588643 0.752523 3 6 0 1.375011 0.186318 2.031027 4 8 0 1.386132 0.929040 2.963270 5 1 0 -0.864396 0.316780 0.417957 6 1 0 0.218820 0.126211 -0.987195 7 1 0 0.128381 -1.159987 0.241324 8 1 0 1.500069 -0.908495 2.120758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434086 0.000000 3 C 2.355702 1.356709 0.000000 4 O 3.323117 2.247732 1.191989 0.000000 5 H 1.091386 2.074407 2.762962 3.452298 0.000000 6 H 1.086976 2.033517 3.232654 4.196824 1.784412 7 H 1.095109 2.095956 2.563134 3.654444 1.788196 8 H 2.619914 2.055711 1.105579 2.024684 3.160937 6 7 8 6 H 0.000000 7 H 1.780939 0.000000 8 H 3.517327 2.340309 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.1144278 4.8614008 4.7547607 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8443135453 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.19D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002720 -0.002158 -0.004409 Rot= 1.000000 -0.000076 0.000918 -0.000289 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127996181 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003763085 -0.004083560 -0.001866921 2 8 -0.001463101 0.006485462 0.002026271 3 6 -0.010556581 -0.003457798 0.000735886 4 8 0.007908730 0.001028022 -0.000890677 5 1 -0.000001859 -0.000000732 0.000032768 6 1 0.000004740 0.000001901 -0.000002461 7 1 0.000001505 -0.000016016 -0.000004202 8 1 0.000343481 0.000042722 -0.000030664 ------------------------------------------------------------------- Cartesian Forces: Max 0.010556581 RMS 0.003360859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009473348 RMS 0.002461794 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 236 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03743 0.09873 0.10437 0.15383 Eigenvalues --- 0.15972 0.16689 0.19304 0.23637 0.27920 Eigenvalues --- 0.33544 0.34711 0.34808 0.35071 0.36393 Eigenvalues --- 0.40339 0.923261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.06468452D-06 EMin= 1.95323584D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00259273 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000823 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71003 -0.00004 0.00000 0.00010 0.00010 2.71013 R2 2.06242 0.00001 0.00000 0.00004 0.00004 2.06247 R3 2.05409 0.00000 0.00000 -0.00001 -0.00001 2.05407 R4 2.06946 0.00002 0.00000 0.00007 0.00007 2.06952 R5 2.56381 0.00018 0.00000 0.00067 0.00067 2.56448 R6 2.25253 0.00002 0.00000 -0.00010 -0.00010 2.25244 R7 2.08924 -0.00001 0.00000 -0.00005 -0.00005 2.08919 A1 1.91470 -0.00003 0.00000 0.00023 0.00023 1.91493 A2 1.86266 0.00000 0.00000 -0.00027 -0.00027 1.86239 A3 1.94126 0.00001 0.00000 0.00001 0.00001 1.94126 A4 1.91986 0.00002 0.00000 0.00005 0.00005 1.91991 A5 1.91528 -0.00000 0.00000 0.00003 0.00003 1.91532 A6 1.90947 -0.00000 0.00000 -0.00006 -0.00006 1.90941 A7 2.00927 -0.00015 0.00000 -0.00097 -0.00097 2.00830 A8 2.15757 0.00015 0.00000 0.00035 0.00034 2.15792 A9 1.96890 -0.00009 0.00000 0.00000 -0.00001 1.96890 A10 2.15615 0.00009 0.00000 -0.00010 -0.00011 2.15604 D1 1.33657 -0.00003 0.00000 -0.00648 -0.00648 1.33009 D2 -2.86724 -0.00002 0.00000 -0.00646 -0.00646 -2.87370 D3 -0.78567 -0.00001 0.00000 -0.00669 -0.00669 -0.79236 D4 -2.18166 -0.00947 0.00000 0.00000 0.00000 -2.18166 D5 0.92508 -0.00491 0.00000 0.00804 0.00804 0.93312 D6 3.10305 0.00504 0.00000 0.00890 0.00890 3.11195 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.004992 0.001800 NO RMS Displacement 0.002596 0.001200 NO Predicted change in Energy=-3.024287D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092701 -0.078673 0.072481 2 8 0 1.166700 0.586314 0.751502 3 6 0 1.372962 0.185989 2.031668 4 8 0 1.385559 0.930488 2.962408 5 1 0 -0.863431 0.316615 0.419950 6 1 0 0.217459 0.128092 -0.987322 7 1 0 0.128036 -1.160555 0.238683 8 1 0 1.501310 -0.908271 2.123130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434137 0.000000 3 C 2.355319 1.357066 0.000000 4 O 3.322885 2.248213 1.191937 0.000000 5 H 1.091410 2.074631 2.759738 3.449476 0.000000 6 H 1.086969 2.033355 3.233085 4.196268 1.784455 7 H 1.095144 2.096034 2.564726 3.656843 1.788266 8 H 2.622512 2.055994 1.105551 2.024554 3.161197 6 7 8 6 H 0.000000 7 H 1.780926 0.000000 8 H 3.520971 2.345351 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 35.0859454 4.8612633 4.7550630 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8369122412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000994 -0.000949 -0.001250 Rot= 1.000000 0.000568 0.000366 0.000707 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127999205 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003720784 -0.004091372 -0.001880350 2 8 -0.001726246 0.006400749 0.002281558 3 6 -0.009516010 -0.003318823 0.000527738 4 8 0.007524095 0.001009075 -0.000907285 5 1 0.000000409 0.000000789 -0.000000081 6 1 -0.000001053 0.000000199 -0.000000863 7 1 -0.000000526 0.000000790 -0.000000219 8 1 -0.000001453 -0.000001407 -0.000020498 ------------------------------------------------------------------- Cartesian Forces: Max 0.009516010 RMS 0.003185747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009248465 RMS 0.002400940 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 236 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.02D-06 DEPred=-3.02D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9657D-02 Trust test= 1.00D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03732 0.09873 0.10437 0.15385 Eigenvalues --- 0.15971 0.16688 0.19305 0.23650 0.27940 Eigenvalues --- 0.33545 0.34711 0.34808 0.35070 0.36407 Eigenvalues --- 0.40334 0.923221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95596521D-03 Quartic linear search produced a step of -0.00074. Iteration 1 RMS(Cart)= 0.00004751 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71013 0.00000 -0.00000 0.00000 0.00000 2.71013 R2 2.06247 -0.00000 -0.00000 -0.00000 -0.00000 2.06247 R3 2.05407 0.00000 0.00000 0.00000 0.00000 2.05408 R4 2.06952 -0.00000 -0.00000 -0.00000 -0.00000 2.06952 R5 2.56448 0.00000 -0.00000 0.00001 0.00000 2.56449 R6 2.25244 0.00000 0.00000 0.00000 0.00000 2.25244 R7 2.08919 -0.00000 0.00000 0.00000 0.00000 2.08919 A1 1.91493 -0.00000 -0.00000 -0.00001 -0.00001 1.91493 A2 1.86239 0.00000 0.00000 0.00001 0.00001 1.86240 A3 1.94126 0.00000 -0.00000 0.00000 0.00000 1.94127 A4 1.91991 -0.00000 -0.00000 -0.00000 -0.00000 1.91991 A5 1.91532 0.00000 -0.00000 0.00000 0.00000 1.91532 A6 1.90941 -0.00000 0.00000 -0.00000 -0.00000 1.90941 A7 2.00830 0.00001 0.00000 0.00004 0.00004 2.00834 A8 2.15792 0.00002 -0.00000 -0.00002 -0.00002 2.15789 A9 1.96890 -0.00005 0.00000 -0.00013 -0.00013 1.96877 A10 2.15604 0.00014 0.00000 0.00015 0.00015 2.15620 D1 1.33009 0.00000 0.00000 0.00002 0.00002 1.33011 D2 -2.87370 -0.00000 0.00000 0.00001 0.00002 -2.87368 D3 -0.79236 0.00000 0.00000 0.00001 0.00002 -0.79234 D4 -2.18166 -0.00925 -0.00000 0.00000 0.00000 -2.18166 D5 0.93312 -0.00509 -0.00001 0.00002 0.00001 0.93314 D6 3.11195 0.00460 -0.00001 0.00002 0.00001 3.11196 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-3.767462D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4341 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3571 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1056 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7176 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.7071 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2263 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0028 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7396 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4014 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0671 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6394 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8094 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5322 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 76.2084 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -164.6506 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -45.399 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -125.0 -DE/DX = -0.0092 ! ! D5 D(1,2,3,8) 53.464 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.3014 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413606 RMS(Int)= 0.00216805 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00216800 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216800 Iteration 1 RMS(Cart)= 0.00146814 RMS(Int)= 0.00076929 Iteration 2 RMS(Cart)= 0.00052105 RMS(Int)= 0.00085281 Iteration 3 RMS(Cart)= 0.00018490 RMS(Int)= 0.00091679 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094280 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095240 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095585 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095708 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095752 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092426 -0.078065 0.073069 2 8 0 1.169585 0.584085 0.749854 3 6 0 1.375693 0.185234 2.030507 4 8 0 1.374966 0.929041 2.961893 5 1 0 -0.861869 0.321402 0.420809 6 1 0 0.216882 0.126389 -0.987220 7 1 0 0.123885 -1.159780 0.241119 8 1 0 1.509729 -0.908305 2.122470 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434138 0.000000 3 C 2.355348 1.357069 0.000000 4 O 3.317299 2.248175 1.191943 0.000000 5 H 1.091410 2.074628 2.759775 3.439442 0.000000 6 H 1.086970 2.033361 3.233108 4.192959 1.784455 7 H 1.095144 2.096036 2.564761 3.651162 1.788268 8 H 2.626422 2.055967 1.105554 2.024508 3.167383 6 7 8 6 H 0.000000 7 H 1.780926 0.000000 8 H 3.523098 2.350167 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.8073096 4.8682216 4.7670838 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8533064331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002696 -0.002176 -0.004430 Rot= 1.000000 -0.000084 0.000914 -0.000295 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127746478 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003712027 -0.004101297 -0.001837673 2 8 -0.001400403 0.006535869 0.002006933 3 6 -0.010538645 -0.003558394 0.000675217 4 8 0.007876387 0.001090727 -0.000841249 5 1 -0.000002569 -0.000001136 0.000032155 6 1 0.000005247 0.000002313 -0.000002164 7 1 0.000001779 -0.000014992 -0.000004595 8 1 0.000346177 0.000046909 -0.000028626 ------------------------------------------------------------------- Cartesian Forces: Max 0.010538645 RMS 0.003359833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009434544 RMS 0.002451706 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 237 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03732 0.09873 0.10437 0.15383 Eigenvalues --- 0.15971 0.16688 0.19305 0.23651 0.27941 Eigenvalues --- 0.33545 0.34711 0.34808 0.35070 0.36407 Eigenvalues --- 0.40334 0.923221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.16407806D-06 EMin= 1.95598146D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00262487 RMS(Int)= 0.00000696 Iteration 2 RMS(Cart)= 0.00000830 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71013 -0.00004 0.00000 0.00010 0.00010 2.71023 R2 2.06247 0.00001 0.00000 0.00004 0.00004 2.06251 R3 2.05408 0.00000 0.00000 -0.00001 -0.00001 2.05406 R4 2.06952 0.00001 0.00000 0.00006 0.00006 2.06958 R5 2.56449 0.00018 0.00000 0.00068 0.00068 2.56517 R6 2.25245 0.00002 0.00000 -0.00010 -0.00010 2.25235 R7 2.08919 -0.00001 0.00000 -0.00006 -0.00006 2.08914 A1 1.91493 -0.00003 0.00000 0.00024 0.00024 1.91516 A2 1.86240 -0.00000 0.00000 -0.00028 -0.00028 1.86212 A3 1.94127 0.00001 0.00000 0.00001 0.00001 1.94127 A4 1.91991 0.00002 0.00000 0.00004 0.00004 1.91995 A5 1.91532 -0.00000 0.00000 0.00004 0.00004 1.91536 A6 1.90941 -0.00000 0.00000 -0.00006 -0.00006 1.90936 A7 2.00834 -0.00015 0.00000 -0.00094 -0.00094 2.00740 A8 2.15784 0.00015 0.00000 0.00035 0.00034 2.15818 A9 1.96885 -0.00009 0.00000 0.00001 0.00000 1.96885 A10 2.15594 0.00009 0.00000 -0.00010 -0.00011 2.15584 D1 1.33011 -0.00003 0.00000 -0.00647 -0.00647 1.32364 D2 -2.87368 -0.00002 0.00000 -0.00645 -0.00645 -2.88013 D3 -0.79234 -0.00001 0.00000 -0.00668 -0.00668 -0.79903 D4 -2.16421 -0.00943 0.00000 0.00000 0.00000 -2.16421 D5 0.94274 -0.00489 0.00000 0.00813 0.00813 0.95087 D6 3.10328 0.00503 0.00000 0.00899 0.00899 3.11227 Item Value Threshold Converged? Maximum Force 0.000337 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.005089 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-3.073898D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092546 -0.078231 0.072703 2 8 0 1.171530 0.581702 0.748860 3 6 0 1.373644 0.184878 2.031158 4 8 0 1.374407 0.930518 2.961011 5 1 0 -0.860925 0.321233 0.422774 6 1 0 0.215539 0.128312 -0.987344 7 1 0 0.123489 -1.160354 0.238426 8 1 0 1.511067 -0.908058 2.124911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434192 0.000000 3 C 2.354992 1.357427 0.000000 4 O 3.317087 2.248653 1.191892 0.000000 5 H 1.091434 2.074861 2.756591 3.436653 0.000000 6 H 1.086962 2.033196 3.233537 4.192376 1.784496 7 H 1.095176 2.096113 2.566403 3.653630 1.788339 8 H 2.629138 2.056255 1.105523 2.024377 3.167770 6 7 8 6 H 0.000000 7 H 1.780911 0.000000 8 H 3.526838 2.355387 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.7798259 4.8680242 4.7673325 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8456166082 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000962 -0.000971 -0.001234 Rot= 1.000000 0.000573 0.000364 0.000714 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127749552 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003670966 -0.004107339 -0.001851294 2 8 -0.001668241 0.006448123 0.002260432 3 6 -0.009487501 -0.003408733 0.000472804 4 8 0.007487259 0.001067521 -0.000860195 5 1 0.000000418 0.000000799 -0.000000054 6 1 -0.000001119 0.000000228 -0.000000868 7 1 -0.000000535 0.000000844 -0.000000218 8 1 -0.000001247 -0.000001443 -0.000020607 ------------------------------------------------------------------- Cartesian Forces: Max 0.009487501 RMS 0.003182236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009205959 RMS 0.002389861 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 237 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-06 DEPred=-3.07D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9901D-02 Trust test= 1.00D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03720 0.09872 0.10437 0.15385 Eigenvalues --- 0.15970 0.16687 0.19305 0.23665 0.27962 Eigenvalues --- 0.33546 0.34711 0.34808 0.35069 0.36421 Eigenvalues --- 0.40329 0.923181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95857692D-03 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00004636 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71023 0.00000 -0.00000 0.00000 0.00000 2.71023 R2 2.06251 -0.00000 -0.00000 -0.00000 -0.00000 2.06251 R3 2.05406 0.00000 0.00000 0.00000 0.00000 2.05406 R4 2.06958 -0.00000 -0.00000 -0.00000 -0.00000 2.06958 R5 2.56517 0.00000 -0.00000 0.00000 0.00000 2.56517 R6 2.25235 0.00000 0.00000 0.00000 0.00000 2.25235 R7 2.08914 -0.00000 0.00000 0.00000 0.00000 2.08914 A1 1.91516 -0.00000 -0.00000 -0.00001 -0.00001 1.91516 A2 1.86212 0.00000 0.00000 0.00001 0.00001 1.86212 A3 1.94127 0.00000 -0.00000 0.00000 0.00000 1.94128 A4 1.91995 -0.00000 -0.00000 -0.00000 -0.00000 1.91995 A5 1.91536 0.00000 -0.00000 0.00000 0.00000 1.91536 A6 1.90936 -0.00000 0.00000 -0.00000 -0.00000 1.90936 A7 2.00740 0.00001 0.00000 0.00004 0.00004 2.00744 A8 2.15818 0.00002 -0.00000 -0.00002 -0.00002 2.15815 A9 1.96885 -0.00005 -0.00000 -0.00013 -0.00013 1.96872 A10 2.15584 0.00014 0.00000 0.00015 0.00015 2.15599 D1 1.32364 0.00000 0.00000 0.00001 0.00001 1.32365 D2 -2.88013 -0.00000 0.00000 0.00000 0.00001 -2.88012 D3 -0.79903 0.00000 0.00000 0.00001 0.00001 -0.79901 D4 -2.16421 -0.00921 -0.00000 0.00000 0.00000 -2.16421 D5 0.95087 -0.00506 -0.00000 0.00002 0.00002 0.95088 D6 3.11227 0.00458 -0.00000 0.00002 0.00001 3.11228 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-3.902160D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4342 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7309 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.6914 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2268 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0051 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7419 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3981 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0155 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6544 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8068 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5203 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 75.8389 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -165.0192 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -45.7808 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -124.0 -DE/DX = -0.0092 ! ! D5 D(1,2,3,8) 54.4806 -DE/DX = -0.0051 ! ! D6 D(2,3,4,8) 178.32 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413680 RMS(Int)= 0.00216798 Iteration 2 RMS(Cart)= 0.00001532 RMS(Int)= 0.00216793 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216793 Iteration 1 RMS(Cart)= 0.00146831 RMS(Int)= 0.00076922 Iteration 2 RMS(Cart)= 0.00052107 RMS(Int)= 0.00085272 Iteration 3 RMS(Cart)= 0.00018489 RMS(Int)= 0.00091669 Iteration 4 RMS(Cart)= 0.00006560 RMS(Int)= 0.00094269 Iteration 5 RMS(Cart)= 0.00002328 RMS(Int)= 0.00095229 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095574 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095697 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095741 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092275 -0.077617 0.073293 2 8 0 1.174395 0.579455 0.747222 3 6 0 1.376365 0.184130 2.030008 4 8 0 1.363817 0.928983 2.960414 5 1 0 -0.859343 0.326017 0.423624 6 1 0 0.214965 0.126623 -0.987237 7 1 0 0.119342 -1.159559 0.240867 8 1 0 1.519480 -0.908031 2.124309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434192 0.000000 3 C 2.355022 1.357429 0.000000 4 O 3.311424 2.248616 1.191898 0.000000 5 H 1.091434 2.074858 2.756626 3.426560 0.000000 6 H 1.086964 2.033201 3.233561 4.188984 1.784495 7 H 1.095176 2.096116 2.566443 3.647830 1.788340 8 H 2.633091 2.056227 1.105526 2.024332 3.173957 6 7 8 6 H 0.000000 7 H 1.780911 0.000000 8 H 3.529020 2.360298 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.5033014 4.8752998 4.7793395 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8623195999 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002671 -0.002194 -0.004449 Rot= 1.000000 -0.000092 0.000911 -0.000301 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127498108 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003655895 -0.004112630 -0.001806107 2 8 -0.001336244 0.006576104 0.001984627 3 6 -0.010505853 -0.003653570 0.000615080 4 8 0.007832750 0.001151630 -0.000791657 5 1 -0.000003263 -0.000001544 0.000031520 6 1 0.000005735 0.000002719 -0.000001877 7 1 0.000002089 -0.000013925 -0.000004964 8 1 0.000348891 0.000051217 -0.000026623 ------------------------------------------------------------------- Cartesian Forces: Max 0.010505853 RMS 0.003354362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009382954 RMS 0.002438303 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 238 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03720 0.09872 0.10437 0.15383 Eigenvalues --- 0.15970 0.16687 0.19305 0.23666 0.27962 Eigenvalues --- 0.33546 0.34711 0.34808 0.35069 0.36421 Eigenvalues --- 0.40329 0.923181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.26789323D-06 EMin= 1.95859229D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00265985 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000838 RMS(Int)= 0.00000375 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000375 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71023 -0.00003 0.00000 0.00011 0.00011 2.71034 R2 2.06251 0.00001 0.00000 0.00005 0.00005 2.06256 R3 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R4 2.06958 0.00001 0.00000 0.00006 0.00006 2.06964 R5 2.56517 0.00018 0.00000 0.00068 0.00068 2.56585 R6 2.25236 0.00002 0.00000 -0.00010 -0.00010 2.25226 R7 2.08914 -0.00001 0.00000 -0.00006 -0.00006 2.08908 A1 1.91516 -0.00002 0.00000 0.00025 0.00025 1.91540 A2 1.86212 -0.00000 0.00000 -0.00029 -0.00029 1.86184 A3 1.94128 0.00000 0.00000 0.00001 0.00001 1.94128 A4 1.91995 0.00002 0.00000 0.00004 0.00004 1.91999 A5 1.91536 -0.00000 0.00000 0.00004 0.00004 1.91540 A6 1.90936 0.00000 0.00000 -0.00006 -0.00006 1.90930 A7 2.00744 -0.00015 0.00000 -0.00090 -0.00090 2.00654 A8 2.15810 0.00015 0.00000 0.00034 0.00033 2.15843 A9 1.96880 -0.00009 0.00000 0.00002 0.00001 1.96881 A10 2.15574 0.00008 0.00000 -0.00010 -0.00011 2.15563 D1 1.32365 -0.00003 0.00000 -0.00646 -0.00646 1.31719 D2 -2.88012 -0.00002 0.00000 -0.00644 -0.00644 -2.88656 D3 -0.79901 -0.00001 0.00000 -0.00668 -0.00668 -0.80570 D4 -2.14676 -0.00938 0.00000 0.00000 0.00000 -2.14676 D5 0.96048 -0.00485 0.00000 0.00822 0.00822 0.96870 D6 3.10361 0.00501 0.00000 0.00909 0.00909 3.11270 Item Value Threshold Converged? Maximum Force 0.000340 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.005192 0.001800 NO RMS Displacement 0.002663 0.001200 NO Predicted change in Energy=-3.125732D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092371 -0.077788 0.072915 2 8 0 1.176304 0.577016 0.746257 3 6 0 1.374316 0.183745 2.030670 4 8 0 1.363276 0.930491 2.959513 5 1 0 -0.858420 0.325843 0.425562 6 1 0 0.213639 0.128589 -0.987357 7 1 0 0.118895 -1.160138 0.238119 8 1 0 1.520916 -0.907757 2.126822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434248 0.000000 3 C 2.354695 1.357788 0.000000 4 O 3.311234 2.249090 1.191847 0.000000 5 H 1.091458 2.075099 2.753484 3.423805 0.000000 6 H 1.086957 2.033034 3.233991 4.188376 1.784533 7 H 1.095207 2.096192 2.568140 3.650369 1.788413 8 H 2.635929 2.056518 1.105493 2.024199 3.174475 6 7 8 6 H 0.000000 7 H 1.780895 0.000000 8 H 3.532859 2.365704 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.4768807 4.8750401 4.7795265 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8543312290 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000929 -0.000993 -0.001218 Rot= 1.000000 0.000578 0.000362 0.000721 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127501235 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003616128 -0.004116868 -0.001819812 2 8 -0.001608810 0.006485345 0.002236001 3 6 -0.009443976 -0.003492979 0.000418581 4 8 0.007439001 0.001124011 -0.000812954 5 1 0.000000432 0.000000811 -0.000000026 6 1 -0.000001188 0.000000256 -0.000000876 7 1 -0.000000544 0.000000903 -0.000000218 8 1 -0.000001043 -0.000001477 -0.000020696 ------------------------------------------------------------------- Cartesian Forces: Max 0.009443976 RMS 0.003174197 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009150503 RMS 0.002375421 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 238 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.13D-06 DEPred=-3.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-02 DXNew= 8.4853D-01 5.0170D-02 Trust test= 1.00D+00 RLast= 1.67D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03707 0.09872 0.10437 0.15385 Eigenvalues --- 0.15969 0.16686 0.19306 0.23681 0.27984 Eigenvalues --- 0.33547 0.34710 0.34808 0.35069 0.36436 Eigenvalues --- 0.40323 0.923141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96102330D-03 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.00004537 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71034 0.00000 -0.00000 0.00000 0.00000 2.71034 R2 2.06256 -0.00000 -0.00000 -0.00000 -0.00000 2.06256 R3 2.05405 0.00000 0.00000 0.00000 0.00000 2.05405 R4 2.06964 -0.00000 -0.00000 -0.00000 -0.00000 2.06964 R5 2.56585 0.00000 -0.00000 0.00000 0.00000 2.56585 R6 2.25226 0.00000 0.00000 0.00000 0.00000 2.25227 R7 2.08908 -0.00000 0.00000 0.00000 0.00000 2.08908 A1 1.91540 -0.00000 -0.00000 -0.00001 -0.00001 1.91540 A2 1.86184 0.00000 0.00000 0.00001 0.00001 1.86184 A3 1.94128 0.00000 -0.00000 0.00000 0.00000 1.94129 A4 1.91999 -0.00000 -0.00000 -0.00000 -0.00000 1.91998 A5 1.91540 0.00000 -0.00000 0.00000 0.00000 1.91541 A6 1.90930 -0.00000 0.00000 -0.00000 -0.00000 1.90930 A7 2.00654 0.00001 0.00000 0.00004 0.00004 2.00658 A8 2.15843 0.00002 -0.00000 -0.00002 -0.00002 2.15840 A9 1.96881 -0.00005 -0.00000 -0.00013 -0.00013 1.96868 A10 2.15563 0.00013 0.00000 0.00015 0.00015 2.15578 D1 1.31719 0.00000 0.00000 0.00000 0.00000 1.31720 D2 -2.88656 -0.00000 0.00000 -0.00000 -0.00000 -2.88656 D3 -0.80570 0.00000 0.00000 0.00000 0.00000 -0.80570 D4 -2.14676 -0.00915 -0.00000 0.00000 0.00000 -2.14676 D5 0.96870 -0.00503 -0.00000 0.00002 0.00002 0.96872 D6 3.11270 0.00455 -0.00000 0.00002 0.00001 3.11271 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000154 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-4.046780D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4342 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3578 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7446 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.6753 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2273 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0072 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7446 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3948 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9661 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6689 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8046 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.5085 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 75.4696 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -165.3879 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -46.1631 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -123.0 -DE/DX = -0.0092 ! ! D5 D(1,2,3,8) 55.5024 -DE/DX = -0.005 ! ! D6 D(2,3,4,8) 178.3443 -DE/DX = 0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413751 RMS(Int)= 0.00216791 Iteration 2 RMS(Cart)= 0.00001531 RMS(Int)= 0.00216786 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216786 Iteration 1 RMS(Cart)= 0.00146846 RMS(Int)= 0.00076914 Iteration 2 RMS(Cart)= 0.00052109 RMS(Int)= 0.00085264 Iteration 3 RMS(Cart)= 0.00018489 RMS(Int)= 0.00091659 Iteration 4 RMS(Cart)= 0.00006560 RMS(Int)= 0.00094259 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095218 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095563 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095686 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095730 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092104 -0.077170 0.073507 2 8 0 1.179149 0.574751 0.744627 3 6 0 1.377026 0.183005 2.029529 4 8 0 1.352690 0.928867 2.958836 5 1 0 -0.856817 0.330623 0.426403 6 1 0 0.213070 0.126914 -0.987245 7 1 0 0.114753 -1.159324 0.240564 8 1 0 1.529321 -0.907668 2.126279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434249 0.000000 3 C 2.354727 1.357790 0.000000 4 O 3.305498 2.249052 1.191853 0.000000 5 H 1.091458 2.075095 2.753517 3.413654 0.000000 6 H 1.086958 2.033039 3.234017 4.184904 1.784532 7 H 1.095207 2.096195 2.568185 3.644452 1.788414 8 H 2.639923 2.056489 1.105496 2.024156 3.180660 6 7 8 6 H 0.000000 7 H 1.780895 0.000000 8 H 3.535097 2.370707 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.2025822 4.8826846 4.7914643 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8713417963 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002647 -0.002212 -0.004467 Rot= 1.000000 -0.000101 0.000907 -0.000308 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127251424 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003594721 -0.004117313 -0.001772259 2 8 -0.001270789 0.006605694 0.001959325 3 6 -0.010457889 -0.003742767 0.000555704 4 8 0.007777637 0.001210402 -0.000742073 5 1 -0.000003944 -0.000001961 0.000030861 6 1 0.000006206 0.000003118 -0.000001597 7 1 0.000002438 -0.000012820 -0.000005306 8 1 0.000351620 0.000055648 -0.000024656 ------------------------------------------------------------------- Cartesian Forces: Max 0.010457889 RMS 0.003344303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009318316 RMS 0.002421517 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 239 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03707 0.09872 0.10438 0.15384 Eigenvalues --- 0.15969 0.16685 0.19306 0.23681 0.27984 Eigenvalues --- 0.33547 0.34710 0.34808 0.35069 0.36436 Eigenvalues --- 0.40324 0.923141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.37622192D-06 EMin= 1.96103780D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269769 RMS(Int)= 0.00000718 Iteration 2 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000384 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71034 -0.00003 0.00000 0.00011 0.00011 2.71045 R2 2.06256 0.00001 0.00000 0.00005 0.00005 2.06260 R3 2.05405 0.00000 0.00000 -0.00001 -0.00001 2.05404 R4 2.06964 0.00001 0.00000 0.00005 0.00005 2.06969 R5 2.56585 0.00018 0.00000 0.00068 0.00068 2.56653 R6 2.25228 0.00002 0.00000 -0.00009 -0.00009 2.25218 R7 2.08908 -0.00001 0.00000 -0.00007 -0.00007 2.08902 A1 1.91540 -0.00002 0.00000 0.00025 0.00025 1.91565 A2 1.86184 -0.00000 0.00000 -0.00029 -0.00029 1.86155 A3 1.94129 0.00000 0.00000 0.00000 0.00000 1.94129 A4 1.91998 0.00002 0.00000 0.00003 0.00003 1.92002 A5 1.91541 -0.00000 0.00000 0.00005 0.00005 1.91546 A6 1.90930 0.00000 0.00000 -0.00006 -0.00006 1.90924 A7 2.00658 -0.00014 0.00000 -0.00086 -0.00086 2.00572 A8 2.15835 0.00015 0.00000 0.00033 0.00032 2.15867 A9 1.96876 -0.00009 0.00000 0.00003 0.00002 1.96878 A10 2.15554 0.00008 0.00000 -0.00010 -0.00011 2.15543 D1 1.31720 -0.00003 0.00000 -0.00645 -0.00645 1.31075 D2 -2.88656 -0.00002 0.00000 -0.00644 -0.00644 -2.89301 D3 -0.80570 -0.00001 0.00000 -0.00669 -0.00669 -0.81238 D4 -2.12930 -0.00932 0.00000 0.00000 0.00000 -2.12930 D5 0.97832 -0.00481 0.00000 0.00831 0.00831 0.98663 D6 3.10403 0.00498 0.00000 0.00919 0.00919 3.11322 Item Value Threshold Converged? Maximum Force 0.000343 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005301 0.001800 NO RMS Displacement 0.002701 0.001200 NO Predicted change in Energy=-3.179835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.092175 -0.077346 0.073115 2 8 0 1.181022 0.572253 0.743691 3 6 0 1.374977 0.182593 2.030204 4 8 0 1.352169 0.930406 2.957915 5 1 0 -0.855916 0.330443 0.428313 6 1 0 0.211761 0.128926 -0.987363 7 1 0 0.114253 -1.159909 0.237759 8 1 0 1.530856 -0.907366 2.128865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434308 0.000000 3 C 2.354431 1.358149 0.000000 4 O 3.305332 2.249523 1.191803 0.000000 5 H 1.091482 2.075344 2.750418 3.410936 0.000000 6 H 1.086951 2.032868 3.234449 4.184270 1.784567 7 H 1.095234 2.096270 2.569940 3.647068 1.788488 8 H 2.642886 2.056784 1.105460 2.024021 3.181310 6 7 8 6 H 0.000000 7 H 1.780878 0.000000 8 H 3.539038 2.376305 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 34.1772894 4.8823612 4.7915806 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8630446029 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000895 -0.001016 -0.001200 Rot= 0.999999 0.000583 0.000360 0.000729 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127254606 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003556303 -0.004119711 -0.001785933 2 8 -0.001548112 0.006511942 0.002208229 3 6 -0.009385132 -0.003571001 0.000365298 4 8 0.007379139 0.001178216 -0.000765733 5 1 0.000000448 0.000000821 0.000000002 6 1 -0.000001255 0.000000281 -0.000000885 7 1 -0.000000551 0.000000963 -0.000000216 8 1 -0.000000840 -0.000001510 -0.000020761 ------------------------------------------------------------------- Cartesian Forces: Max 0.009385132 RMS 0.003161487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009081833 RMS 0.002357552 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 239 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.18D-06 DEPred=-3.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 8.4853D-01 5.0463D-02 Trust test= 1.00D+00 RLast= 1.68D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03694 0.09871 0.10438 0.15386 Eigenvalues --- 0.15968 0.16685 0.19306 0.23697 0.28006 Eigenvalues --- 0.33548 0.34710 0.34808 0.35068 0.36451 Eigenvalues --- 0.40318 0.923091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96329727D-03 Quartic linear search produced a step of -0.00015. Iteration 1 RMS(Cart)= 0.00004481 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71045 0.00000 -0.00000 -0.00000 -0.00000 2.71045 R2 2.06260 -0.00000 -0.00000 -0.00000 -0.00000 2.06260 R3 2.05404 0.00000 0.00000 0.00000 0.00000 2.05404 R4 2.06969 -0.00000 -0.00000 -0.00000 -0.00000 2.06969 R5 2.56653 0.00000 -0.00000 0.00000 0.00000 2.56653 R6 2.25218 0.00000 0.00000 0.00000 0.00000 2.25218 R7 2.08902 -0.00000 0.00000 0.00000 0.00000 2.08902 A1 1.91565 -0.00000 -0.00000 -0.00001 -0.00001 1.91565 A2 1.86155 0.00000 0.00000 0.00001 0.00001 1.86155 A3 1.94129 0.00000 -0.00000 0.00000 0.00000 1.94129 A4 1.92002 -0.00000 -0.00000 -0.00000 -0.00000 1.92001 A5 1.91546 0.00000 -0.00000 0.00000 0.00000 1.91546 A6 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A7 2.00572 0.00001 0.00000 0.00004 0.00004 2.00576 A8 2.15867 0.00002 -0.00000 -0.00002 -0.00002 2.15865 A9 1.96878 -0.00005 -0.00000 -0.00013 -0.00013 1.96865 A10 2.15543 0.00013 0.00000 0.00015 0.00015 2.15558 D1 1.31075 0.00000 0.00000 -0.00001 -0.00001 1.31074 D2 -2.89301 -0.00000 0.00000 -0.00001 -0.00001 -2.89302 D3 -0.81238 0.00000 0.00000 -0.00001 -0.00001 -0.81239 D4 -2.12930 -0.00908 -0.00000 0.00000 0.00000 -2.12930 D5 0.98663 -0.00499 -0.00000 0.00002 0.00002 0.98665 D6 3.11322 0.00452 -0.00000 0.00002 0.00002 3.11324 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-4.194941D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4343 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3581 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1055 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7587 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.6588 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2277 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0089 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7476 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3916 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9191 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6829 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8028 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.4969 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 75.1002 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -165.7571 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -46.5461 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -122.0 -DE/DX = -0.0091 ! ! D5 D(1,2,3,8) 56.5297 -DE/DX = -0.005 ! ! D6 D(2,3,4,8) 178.3746 -DE/DX = 0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413820 RMS(Int)= 0.00216784 Iteration 2 RMS(Cart)= 0.00001531 RMS(Int)= 0.00216779 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216779 Iteration 1 RMS(Cart)= 0.00146861 RMS(Int)= 0.00076907 Iteration 2 RMS(Cart)= 0.00052111 RMS(Int)= 0.00085255 Iteration 3 RMS(Cart)= 0.00018488 RMS(Int)= 0.00091649 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00094248 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095207 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095552 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095675 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095719 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091912 -0.076722 0.073709 2 8 0 1.183846 0.569970 0.742071 3 6 0 1.377676 0.181860 2.029073 4 8 0 1.341589 0.928694 2.957160 5 1 0 -0.854292 0.335220 0.429146 6 1 0 0.211196 0.127264 -0.987246 7 1 0 0.110116 -1.159074 0.240207 8 1 0 1.539253 -0.907212 2.128380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434308 0.000000 3 C 2.354464 1.358151 0.000000 4 O 3.299522 2.249485 1.191809 0.000000 5 H 1.091483 2.075341 2.750449 3.400730 0.000000 6 H 1.086952 2.032874 3.234476 4.180720 1.784566 7 H 1.095234 2.096273 2.569991 3.641035 1.788490 8 H 2.646920 2.056754 1.105463 2.023981 3.187490 6 7 8 6 H 0.000000 7 H 1.780878 0.000000 8 H 3.541328 2.381400 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.9053229 4.8904356 4.8033842 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8803610178 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002623 -0.002230 -0.004485 Rot= 1.000000 -0.000109 0.000903 -0.000314 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127006788 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003528555 -0.004115107 -0.001736168 2 8 -0.001204213 0.006624159 0.001931021 3 6 -0.010394445 -0.003825415 0.000497316 4 8 0.007710874 0.001266713 -0.000692672 5 1 -0.000004607 -0.000002385 0.000030180 6 1 0.000006655 0.000003509 -0.000001327 7 1 0.000002828 -0.000011676 -0.000005618 8 1 0.000354354 0.000060203 -0.000022730 ------------------------------------------------------------------- Cartesian Forces: Max 0.010394445 RMS 0.003329514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009240370 RMS 0.002401283 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 240 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03694 0.09871 0.10438 0.15384 Eigenvalues --- 0.15968 0.16685 0.19306 0.23698 0.28006 Eigenvalues --- 0.33548 0.34710 0.34808 0.35068 0.36451 Eigenvalues --- 0.40318 0.923091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.48914161D-06 EMin= 1.96331091D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273884 RMS(Int)= 0.00000732 Iteration 2 RMS(Cart)= 0.00000856 RMS(Int)= 0.00000393 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000393 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71045 -0.00003 0.00000 0.00012 0.00012 2.71057 R2 2.06260 0.00001 0.00000 0.00005 0.00005 2.06265 R3 2.05404 0.00000 0.00000 -0.00001 -0.00001 2.05403 R4 2.06969 0.00001 0.00000 0.00005 0.00005 2.06974 R5 2.56653 0.00018 0.00000 0.00068 0.00068 2.56721 R6 2.25219 0.00002 0.00000 -0.00009 -0.00009 2.25210 R7 2.08902 -0.00001 0.00000 -0.00007 -0.00007 2.08895 A1 1.91565 -0.00002 0.00000 0.00026 0.00026 1.91591 A2 1.86155 -0.00000 0.00000 -0.00030 -0.00030 1.86125 A3 1.94129 0.00000 0.00000 0.00000 0.00000 1.94129 A4 1.92001 0.00002 0.00000 0.00003 0.00003 1.92004 A5 1.91546 -0.00000 0.00000 0.00005 0.00005 1.91551 A6 1.90924 0.00000 0.00000 -0.00005 -0.00005 1.90919 A7 2.00576 -0.00014 0.00000 -0.00082 -0.00082 2.00494 A8 2.15860 0.00015 0.00000 0.00032 0.00031 2.15891 A9 1.96873 -0.00009 0.00000 0.00004 0.00003 1.96875 A10 2.15534 0.00008 0.00000 -0.00010 -0.00011 2.15523 D1 1.31074 -0.00003 0.00000 -0.00645 -0.00645 1.30429 D2 -2.89302 -0.00002 0.00000 -0.00644 -0.00644 -2.89946 D3 -0.81239 -0.00002 0.00000 -0.00669 -0.00669 -0.81908 D4 -2.11185 -0.00924 0.00000 0.00000 0.00000 -2.11185 D5 0.99624 -0.00477 0.00000 0.00841 0.00841 1.00466 D6 3.10456 0.00494 0.00000 0.00930 0.00930 3.11386 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005417 0.001800 NO RMS Displacement 0.002742 0.001200 NO Predicted change in Energy=-3.236249D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091957 -0.076903 0.073303 2 8 0 1.185683 0.567410 0.741166 3 6 0 1.375627 0.181418 2.029762 4 8 0 1.341089 0.930266 2.956220 5 1 0 -0.853415 0.335032 0.431027 6 1 0 0.209905 0.129323 -0.987361 7 1 0 0.109562 -1.159666 0.237341 8 1 0 1.540889 -0.906880 2.131043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434369 0.000000 3 C 2.354202 1.358509 0.000000 4 O 3.299383 2.249951 1.191760 0.000000 5 H 1.091507 2.075598 2.747395 3.398051 0.000000 6 H 1.086945 2.032700 3.234912 4.180063 1.784598 7 H 1.095259 2.096346 2.571809 3.643731 1.788564 8 H 2.650011 2.057051 1.105424 2.023843 3.188274 6 7 8 6 H 0.000000 7 H 1.780859 0.000000 8 H 3.545375 2.387196 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.8812237 4.8900479 4.8034191 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8717449225 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000860 -0.001040 -0.001181 Rot= 0.999999 0.000589 0.000358 0.000738 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127010026 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003491529 -0.004115618 -0.001749694 2 8 -0.001486304 0.006527434 0.002177080 3 6 -0.009310688 -0.003642228 0.000313186 4 8 0.007307507 0.001229799 -0.000718703 5 1 0.000000462 0.000000829 0.000000025 6 1 -0.000001319 0.000000304 -0.000000889 7 1 -0.000000552 0.000001021 -0.000000208 8 1 -0.000000636 -0.000001540 -0.000020797 ------------------------------------------------------------------- Cartesian Forces: Max 0.009310688 RMS 0.003143966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008999686 RMS 0.002336185 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 240 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.24D-06 DEPred=-3.24D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0785D-02 Trust test= 1.00D+00 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03680 0.09870 0.10438 0.15386 Eigenvalues --- 0.15968 0.16684 0.19307 0.23715 0.28029 Eigenvalues --- 0.33548 0.34710 0.34808 0.35067 0.36466 Eigenvalues --- 0.40313 0.923031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96542712D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00004479 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71057 0.00000 0.00000 -0.00000 -0.00000 2.71057 R2 2.06265 -0.00000 0.00000 -0.00000 -0.00000 2.06265 R3 2.05403 0.00000 -0.00000 0.00000 0.00000 2.05403 R4 2.06974 -0.00000 0.00000 -0.00000 -0.00000 2.06974 R5 2.56721 0.00000 0.00000 0.00000 0.00000 2.56721 R6 2.25210 0.00000 -0.00000 0.00000 0.00000 2.25210 R7 2.08895 -0.00000 -0.00000 0.00000 0.00000 2.08895 A1 1.91591 -0.00000 0.00000 -0.00001 -0.00001 1.91590 A2 1.86125 0.00000 -0.00000 0.00001 0.00001 1.86126 A3 1.94129 0.00000 0.00000 0.00000 0.00000 1.94130 A4 1.92004 -0.00000 0.00000 -0.00000 -0.00000 1.92004 A5 1.91551 0.00000 0.00000 0.00000 0.00000 1.91552 A6 1.90919 -0.00000 -0.00000 -0.00000 -0.00000 1.90919 A7 2.00494 0.00001 -0.00000 0.00004 0.00004 2.00499 A8 2.15891 0.00002 0.00000 -0.00002 -0.00002 2.15889 A9 1.96875 -0.00005 0.00000 -0.00013 -0.00013 1.96863 A10 2.15523 0.00013 -0.00000 0.00015 0.00015 2.15538 D1 1.30429 0.00000 -0.00000 -0.00001 -0.00001 1.30428 D2 -2.89946 -0.00000 -0.00000 -0.00002 -0.00002 -2.89948 D3 -0.81908 0.00000 -0.00000 -0.00002 -0.00002 -0.81910 D4 -2.11185 -0.00900 0.00000 0.00000 0.00000 -2.11185 D5 1.00466 -0.00495 0.00000 0.00002 0.00002 1.00468 D6 3.11386 0.00448 0.00000 0.00002 0.00002 3.11388 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000137 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-4.338019D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4344 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3585 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7734 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.6418 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.228 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0104 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7509 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3884 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8747 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.6966 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8013 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4855 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 74.7305 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -166.1269 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -46.9301 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -121.0 -DE/DX = -0.009 ! ! D5 D(1,2,3,8) 57.5625 -DE/DX = -0.0049 ! ! D6 D(2,3,4,8) 178.4111 -DE/DX = 0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413885 RMS(Int)= 0.00216777 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00216772 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216772 Iteration 1 RMS(Cart)= 0.00146874 RMS(Int)= 0.00076899 Iteration 2 RMS(Cart)= 0.00052113 RMS(Int)= 0.00085247 Iteration 3 RMS(Cart)= 0.00018488 RMS(Int)= 0.00091639 Iteration 4 RMS(Cart)= 0.00006559 RMS(Int)= 0.00094238 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095197 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095541 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095664 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095708 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091698 -0.076276 0.073899 2 8 0 1.188486 0.565110 0.739555 3 6 0 1.378315 0.180694 2.028640 4 8 0 1.330518 0.928464 2.955388 5 1 0 -0.851771 0.339806 0.431851 6 1 0 0.209345 0.127675 -0.987241 7 1 0 0.105429 -1.158811 0.239794 8 1 0 1.549276 -0.906662 2.130615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434370 0.000000 3 C 2.354237 1.358511 0.000000 4 O 3.293502 2.249914 1.191766 0.000000 5 H 1.091507 2.075594 2.747423 3.387793 0.000000 6 H 1.086947 2.032705 3.234941 4.176435 1.784597 7 H 1.095259 2.096349 2.571865 3.637583 1.788566 8 H 2.654083 2.057020 1.105428 2.023806 3.194449 6 7 8 6 H 0.000000 7 H 1.780859 0.000000 8 H 3.547717 2.392380 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.6116862 4.8986215 4.8150150 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8893647136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002599 -0.002248 -0.004502 Rot= 1.000000 -0.000118 0.000899 -0.000321 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126764566 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003457454 -0.004105778 -0.001697877 2 8 -0.001136694 0.006631018 0.001899716 3 6 -0.010315236 -0.003900936 0.000440139 4 8 0.007632302 0.001320229 -0.000643626 5 1 -0.000005246 -0.000002815 0.000029480 6 1 0.000007077 0.000003892 -0.000001074 7 1 0.000003261 -0.000010491 -0.000005905 8 1 0.000357082 0.000064882 -0.000020854 ------------------------------------------------------------------- Cartesian Forces: Max 0.010315236 RMS 0.003309854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009148865 RMS 0.002377535 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 241 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03681 0.09870 0.10439 0.15385 Eigenvalues --- 0.15967 0.16684 0.19307 0.23715 0.28029 Eigenvalues --- 0.33548 0.34710 0.34808 0.35067 0.36466 Eigenvalues --- 0.40313 0.923031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.60672555D-06 EMin= 1.96543991D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00278347 RMS(Int)= 0.00000747 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000402 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71057 -0.00003 0.00000 0.00012 0.00012 2.71069 R2 2.06265 0.00001 0.00000 0.00005 0.00005 2.06269 R3 2.05403 0.00000 0.00000 -0.00001 -0.00001 2.05402 R4 2.06974 0.00001 0.00000 0.00004 0.00004 2.06978 R5 2.56721 0.00017 0.00000 0.00068 0.00068 2.56789 R6 2.25211 0.00002 0.00000 -0.00009 -0.00009 2.25202 R7 2.08896 -0.00001 0.00000 -0.00008 -0.00008 2.08888 A1 1.91590 -0.00002 0.00000 0.00027 0.00027 1.91617 A2 1.86126 -0.00001 0.00000 -0.00031 -0.00031 1.86095 A3 1.94130 0.00000 0.00000 -0.00000 -0.00000 1.94130 A4 1.92004 0.00002 0.00000 0.00002 0.00002 1.92006 A5 1.91552 -0.00000 0.00000 0.00006 0.00006 1.91558 A6 1.90919 0.00000 0.00000 -0.00005 -0.00005 1.90913 A7 2.00499 -0.00014 0.00000 -0.00077 -0.00077 2.00422 A8 2.15884 0.00014 0.00000 0.00031 0.00030 2.15914 A9 1.96870 -0.00008 0.00000 0.00004 0.00003 1.96873 A10 2.15515 0.00007 0.00000 -0.00010 -0.00011 2.15503 D1 1.30428 -0.00003 0.00000 -0.00645 -0.00645 1.29783 D2 -2.89948 -0.00002 0.00000 -0.00645 -0.00645 -2.90593 D3 -0.81910 -0.00002 0.00000 -0.00670 -0.00670 -0.82581 D4 -2.09440 -0.00915 0.00000 0.00000 0.00000 -2.09440 D5 1.01427 -0.00471 0.00000 0.00851 0.00851 1.02278 D6 3.10520 0.00490 0.00000 0.00941 0.00941 3.11461 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005540 0.001800 NO RMS Displacement 0.002787 0.001200 NO Predicted change in Energy=-3.295012D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091717 -0.076463 0.073477 2 8 0 1.190285 0.562485 0.738681 3 6 0 1.376266 0.180223 2.029343 4 8 0 1.330042 0.930070 2.954429 5 1 0 -0.850918 0.339609 0.433704 6 1 0 0.208070 0.129783 -0.987354 7 1 0 0.104820 -1.159410 0.236862 8 1 0 1.551014 -0.906296 2.133357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434434 0.000000 3 C 2.354010 1.358868 0.000000 4 O 3.293393 2.250375 1.191717 0.000000 5 H 1.091531 2.075859 2.744415 3.385156 0.000000 6 H 1.086940 2.032529 3.235381 4.175755 1.784626 7 H 1.095282 2.096420 2.573748 3.640366 1.788642 8 H 2.657306 2.057319 1.105386 2.023667 3.195367 6 7 8 6 H 0.000000 7 H 1.780838 0.000000 8 H 3.551872 2.398382 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.5888467 4.8981697 4.8149566 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8804196515 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000825 -0.001065 -0.001160 Rot= 0.999999 0.000596 0.000356 0.000748 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126767864 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003421863 -0.004104349 -0.001711134 2 8 -0.001423554 0.006531338 0.002142542 3 6 -0.009220372 -0.003706079 0.000262473 4 8 0.007223949 0.001278421 -0.000672034 5 1 0.000000477 0.000000833 0.000000046 6 1 -0.000001381 0.000000324 -0.000000891 7 1 -0.000000550 0.000001079 -0.000000197 8 1 -0.000000433 -0.000001567 -0.000020804 ------------------------------------------------------------------- Cartesian Forces: Max 0.009220372 RMS 0.003121493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008903808 RMS 0.002311255 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 241 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.30D-06 DEPred=-3.30D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-02 DXNew= 8.4853D-01 5.1137D-02 Trust test= 1.00D+00 RLast= 1.70D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03666 0.09870 0.10439 0.15387 Eigenvalues --- 0.15967 0.16683 0.19307 0.23732 0.28052 Eigenvalues --- 0.33549 0.34709 0.34808 0.35066 0.36482 Eigenvalues --- 0.40307 0.922981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96741957D-03 Quartic linear search produced a step of 0.00028. Iteration 1 RMS(Cart)= 0.00004518 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71069 0.00000 0.00000 -0.00000 -0.00000 2.71069 R2 2.06269 -0.00000 0.00000 -0.00000 -0.00000 2.06269 R3 2.05402 0.00000 -0.00000 0.00000 0.00000 2.05402 R4 2.06978 -0.00000 0.00000 -0.00000 -0.00000 2.06978 R5 2.56789 0.00000 0.00000 0.00000 0.00000 2.56789 R6 2.25202 0.00000 -0.00000 0.00000 0.00000 2.25202 R7 2.08888 -0.00000 -0.00000 0.00000 0.00000 2.08888 A1 1.91617 -0.00000 0.00000 -0.00001 -0.00001 1.91616 A2 1.86095 0.00000 -0.00000 0.00001 0.00001 1.86095 A3 1.94130 0.00000 -0.00000 0.00000 0.00000 1.94130 A4 1.92006 -0.00000 0.00000 -0.00000 -0.00000 1.92006 A5 1.91558 0.00000 0.00000 0.00000 0.00000 1.91558 A6 1.90913 -0.00000 -0.00000 -0.00000 -0.00000 1.90913 A7 2.00422 0.00001 -0.00000 0.00005 0.00005 2.00426 A8 2.15914 0.00002 0.00000 -0.00002 -0.00002 2.15912 A9 1.96873 -0.00005 0.00000 -0.00013 -0.00013 1.96860 A10 2.15503 0.00012 -0.00000 0.00015 0.00015 2.15519 D1 1.29783 0.00000 -0.00000 -0.00002 -0.00002 1.29781 D2 -2.90593 -0.00000 -0.00000 -0.00003 -0.00003 -2.90596 D3 -0.82581 0.00000 -0.00000 -0.00002 -0.00002 -0.82583 D4 -2.09440 -0.00890 0.00000 0.00000 0.00000 -2.09440 D5 1.02278 -0.00489 0.00000 0.00002 0.00002 1.02281 D6 3.11461 0.00443 0.00000 0.00002 0.00002 3.11463 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000045 0.001200 YES Predicted change in Energy=-4.482836D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4344 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3589 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1054 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.7885 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.6245 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.228 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0115 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7545 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3853 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8331 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7098 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.8001 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4744 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 74.3603 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -166.4977 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -47.3152 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -120.0 -DE/DX = -0.0089 ! ! D5 D(1,2,3,8) 58.6012 -DE/DX = -0.0049 ! ! D6 D(2,3,4,8) 178.4541 -DE/DX = 0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413947 RMS(Int)= 0.00216770 Iteration 2 RMS(Cart)= 0.00001530 RMS(Int)= 0.00216765 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216765 Iteration 1 RMS(Cart)= 0.00146887 RMS(Int)= 0.00076892 Iteration 2 RMS(Cart)= 0.00052114 RMS(Int)= 0.00085238 Iteration 3 RMS(Cart)= 0.00018487 RMS(Int)= 0.00091630 Iteration 4 RMS(Cart)= 0.00006558 RMS(Int)= 0.00094228 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095186 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095531 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095654 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095697 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091462 -0.075830 0.074075 2 8 0 1.193066 0.560167 0.737080 3 6 0 1.378944 0.179507 2.028232 4 8 0 1.319480 0.928178 2.953521 5 1 0 -0.849253 0.344379 0.434519 6 1 0 0.207516 0.128147 -0.987230 7 1 0 0.100691 -1.158535 0.239320 8 1 0 1.559391 -0.906012 2.132985 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434434 0.000000 3 C 2.354047 1.358869 0.000000 4 O 3.287442 2.250339 1.191723 0.000000 5 H 1.091531 2.075855 2.744443 3.374847 0.000000 6 H 1.086942 2.032534 3.235412 4.172054 1.784625 7 H 1.095281 2.096423 2.573809 3.634103 1.788644 8 H 2.661415 2.057286 1.105389 2.023633 3.201535 6 7 8 6 H 0.000000 7 H 1.780839 0.000000 8 H 3.554264 2.403652 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.3218274 4.9073161 4.8262666 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8983403837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002574 -0.002266 -0.004518 Rot= 1.000000 -0.000127 0.000895 -0.000328 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126525134 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003381473 -0.004089082 -0.001657432 2 8 -0.001068399 0.006625792 0.001865400 3 6 -0.010220003 -0.003968742 0.000384394 4 8 0.007541780 0.001370602 -0.000595100 5 1 -0.000005862 -0.000003254 0.000028760 6 1 0.000007473 0.000004265 -0.000000835 7 1 0.000003740 -0.000009269 -0.000006160 8 1 0.000359799 0.000069687 -0.000019028 ------------------------------------------------------------------- Cartesian Forces: Max 0.010220003 RMS 0.003285184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009043557 RMS 0.002350211 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 242 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03666 0.09870 0.10439 0.15385 Eigenvalues --- 0.15967 0.16683 0.19307 0.23733 0.28053 Eigenvalues --- 0.33549 0.34709 0.34808 0.35066 0.36482 Eigenvalues --- 0.40307 0.922971000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.72904055D-06 EMin= 1.96743151D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00283111 RMS(Int)= 0.00000764 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71069 -0.00003 0.00000 0.00013 0.00013 2.71081 R2 2.06269 0.00001 0.00000 0.00005 0.00005 2.06274 R3 2.05402 0.00000 0.00000 -0.00001 -0.00001 2.05401 R4 2.06978 0.00001 0.00000 0.00004 0.00004 2.06982 R5 2.56789 0.00017 0.00000 0.00067 0.00067 2.56856 R6 2.25203 0.00002 0.00000 -0.00009 -0.00009 2.25194 R7 2.08888 -0.00001 0.00000 -0.00008 -0.00008 2.08880 A1 1.91616 -0.00002 0.00000 0.00028 0.00028 1.91644 A2 1.86095 -0.00001 0.00000 -0.00031 -0.00031 1.86064 A3 1.94130 0.00000 0.00000 -0.00001 -0.00001 1.94129 A4 1.92006 0.00002 0.00000 0.00002 0.00002 1.92008 A5 1.91558 -0.00000 0.00000 0.00007 0.00007 1.91565 A6 1.90913 0.00000 0.00000 -0.00005 -0.00005 1.90908 A7 2.00426 -0.00013 0.00000 -0.00072 -0.00072 2.00354 A8 2.15907 0.00014 0.00000 0.00031 0.00030 2.15937 A9 1.96868 -0.00008 0.00000 0.00005 0.00004 1.96872 A10 2.15496 0.00007 0.00000 -0.00010 -0.00011 2.15484 D1 1.29781 -0.00003 0.00000 -0.00645 -0.00645 1.29136 D2 -2.90596 -0.00001 0.00000 -0.00646 -0.00646 -2.91242 D3 -0.82583 -0.00002 0.00000 -0.00672 -0.00672 -0.83255 D4 -2.07694 -0.00904 0.00000 0.00000 0.00000 -2.07694 D5 1.03240 -0.00465 0.00000 0.00862 0.00862 1.04102 D6 3.10595 0.00485 0.00000 0.00953 0.00953 3.11548 Item Value Threshold Converged? Maximum Force 0.000352 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005669 0.001800 NO RMS Displacement 0.002834 0.001200 NO Predicted change in Energy=-3.356158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091454 -0.076024 0.073637 2 8 0 1.194826 0.557474 0.736239 3 6 0 1.376895 0.179004 2.028951 4 8 0 1.319031 0.929818 2.952543 5 1 0 -0.848424 0.344173 0.436344 6 1 0 0.206258 0.130307 -0.987342 7 1 0 0.100026 -1.159142 0.236320 8 1 0 1.561231 -0.905610 2.135807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434500 0.000000 3 C 2.353859 1.359225 0.000000 4 O 3.287364 2.250794 1.191676 0.000000 5 H 1.091555 2.076128 2.741482 3.372255 0.000000 6 H 1.086935 2.032356 3.235859 4.171352 1.784650 7 H 1.095301 2.096491 2.575763 3.636976 1.788721 8 H 2.664771 2.057586 1.105345 2.023491 3.202589 6 7 8 6 H 0.000000 7 H 1.780817 0.000000 8 H 3.558530 2.409866 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.3003131 4.9068012 4.8261018 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8890557715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000789 -0.001090 -0.001138 Rot= 0.999999 0.000603 0.000353 0.000758 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126528493 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003347373 -0.004085672 -0.001670299 2 8 -0.001360033 0.006523164 0.002104615 3 6 -0.009113936 -0.003761963 0.000213382 4 8 0.007128325 0.001323742 -0.000625898 5 1 0.000000498 0.000000838 0.000000070 6 1 -0.000001446 0.000000342 -0.000000898 7 1 -0.000000546 0.000001140 -0.000000186 8 1 -0.000000236 -0.000001592 -0.000020785 ------------------------------------------------------------------- Cartesian Forces: Max 0.009113936 RMS 0.003093929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008793952 RMS 0.002282698 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 242 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.36D-06 DEPred=-3.36D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1515D-02 Trust test= 1.00D+00 RLast= 1.72D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03651 0.09869 0.10440 0.15387 Eigenvalues --- 0.15967 0.16682 0.19308 0.23751 0.28076 Eigenvalues --- 0.33549 0.34709 0.34808 0.35065 0.36498 Eigenvalues --- 0.40302 0.922911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96923762D-03 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00004603 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71081 0.00000 0.00000 -0.00000 -0.00000 2.71081 R2 2.06274 -0.00000 0.00000 -0.00000 -0.00000 2.06274 R3 2.05401 0.00000 -0.00000 0.00000 0.00000 2.05401 R4 2.06982 -0.00000 0.00000 -0.00000 -0.00000 2.06982 R5 2.56856 0.00000 0.00000 0.00000 0.00000 2.56856 R6 2.25194 0.00000 -0.00000 0.00000 0.00000 2.25195 R7 2.08880 -0.00000 -0.00000 0.00000 0.00000 2.08880 A1 1.91644 -0.00000 0.00000 -0.00001 -0.00001 1.91644 A2 1.86064 0.00000 -0.00000 0.00001 0.00001 1.86064 A3 1.94129 0.00000 -0.00000 0.00000 0.00000 1.94130 A4 1.92008 -0.00000 0.00000 -0.00000 -0.00000 1.92007 A5 1.91565 0.00000 0.00000 0.00000 0.00000 1.91565 A6 1.90908 -0.00000 -0.00000 -0.00000 -0.00000 1.90908 A7 2.00354 0.00001 -0.00000 0.00005 0.00005 2.00359 A8 2.15937 0.00001 0.00000 -0.00002 -0.00002 2.15934 A9 1.96872 -0.00005 0.00000 -0.00013 -0.00013 1.96859 A10 2.15484 0.00012 -0.00000 0.00015 0.00015 2.15500 D1 1.29136 0.00000 -0.00000 -0.00003 -0.00003 1.29133 D2 -2.91242 -0.00000 -0.00000 -0.00003 -0.00004 -2.91246 D3 -0.83255 0.00000 -0.00000 -0.00003 -0.00003 -0.83258 D4 -2.07694 -0.00879 0.00000 0.00000 0.00000 -2.07694 D5 1.04102 -0.00483 0.00000 0.00002 0.00002 1.04104 D6 3.11548 0.00437 0.00000 0.00002 0.00002 3.11550 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000120 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.641535D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4345 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3592 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.804 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.6068 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2279 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0122 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7585 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3823 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7946 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7226 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7992 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4635 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 73.9893 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -166.8695 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -47.7016 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -119.0 -DE/DX = -0.0088 ! ! D5 D(1,2,3,8) 59.646 -DE/DX = -0.0048 ! ! D6 D(2,3,4,8) 178.5038 -DE/DX = 0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414004 RMS(Int)= 0.00216763 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00216758 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216758 Iteration 1 RMS(Cart)= 0.00146898 RMS(Int)= 0.00076885 Iteration 2 RMS(Cart)= 0.00052114 RMS(Int)= 0.00085230 Iteration 3 RMS(Cart)= 0.00018486 RMS(Int)= 0.00091620 Iteration 4 RMS(Cart)= 0.00006557 RMS(Int)= 0.00094218 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095176 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095520 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095643 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095687 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091202 -0.075387 0.074236 2 8 0 1.197586 0.555138 0.734647 3 6 0 1.379562 0.178297 2.027849 4 8 0 1.308479 0.927836 2.951562 5 1 0 -0.846739 0.348939 0.437149 6 1 0 0.205710 0.128683 -0.987214 7 1 0 0.095900 -1.158247 0.238781 8 1 0 1.569596 -0.905259 2.135491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434500 0.000000 3 C 2.353897 1.359226 0.000000 4 O 3.281345 2.250758 1.191682 0.000000 5 H 1.091555 2.076124 2.741507 3.361899 0.000000 6 H 1.086937 2.032360 3.235891 4.167577 1.784648 7 H 1.095300 2.096494 2.575830 3.630602 1.788723 8 H 2.668915 2.057551 1.105348 2.023460 3.208747 6 7 8 6 H 0.000000 7 H 1.780817 0.000000 8 H 3.560970 2.415221 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.0358943 4.9165915 4.8370502 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9072753710 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002550 -0.002284 -0.004532 Rot= 1.000000 -0.000135 0.000891 -0.000335 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126288872 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003300674 -0.004064772 -0.001614878 2 8 -0.000999497 0.006608006 0.001828057 3 6 -0.010108522 -0.004028238 0.000330296 4 8 0.007439188 0.001417472 -0.000547256 5 1 -0.000006460 -0.000003703 0.000028015 6 1 0.000007847 0.000004628 -0.000000603 7 1 0.000004269 -0.000008014 -0.000006376 8 1 0.000362499 0.000074621 -0.000017254 ------------------------------------------------------------------- Cartesian Forces: Max 0.010108522 RMS 0.003255366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008924211 RMS 0.002319251 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 243 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03652 0.09869 0.10440 0.15386 Eigenvalues --- 0.15966 0.16682 0.19308 0.23751 0.28076 Eigenvalues --- 0.33549 0.34709 0.34808 0.35065 0.36498 Eigenvalues --- 0.40302 0.922911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.85612897D-06 EMin= 1.96924872D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00288156 RMS(Int)= 0.00000783 Iteration 2 RMS(Cart)= 0.00000893 RMS(Int)= 0.00000422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000422 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71081 -0.00003 0.00000 0.00013 0.00013 2.71094 R2 2.06274 0.00001 0.00000 0.00004 0.00004 2.06279 R3 2.05401 0.00000 0.00000 -0.00001 -0.00001 2.05400 R4 2.06982 0.00001 0.00000 0.00003 0.00003 2.06985 R5 2.56856 0.00017 0.00000 0.00067 0.00067 2.56923 R6 2.25195 0.00002 0.00000 -0.00009 -0.00009 2.25187 R7 2.08881 -0.00001 0.00000 -0.00009 -0.00009 2.08872 A1 1.91644 -0.00001 0.00000 0.00029 0.00029 1.91672 A2 1.86064 -0.00001 0.00000 -0.00032 -0.00032 1.86032 A3 1.94130 0.00000 0.00000 -0.00001 -0.00001 1.94129 A4 1.92007 0.00002 0.00000 0.00001 0.00001 1.92008 A5 1.91565 -0.00000 0.00000 0.00007 0.00007 1.91572 A6 1.90908 0.00000 0.00000 -0.00005 -0.00005 1.90903 A7 2.00359 -0.00013 0.00000 -0.00067 -0.00067 2.00293 A8 2.15930 0.00014 0.00000 0.00030 0.00029 2.15958 A9 1.96866 -0.00008 0.00000 0.00006 0.00004 1.96871 A10 2.15477 0.00006 0.00000 -0.00010 -0.00011 2.15466 D1 1.29133 -0.00003 0.00000 -0.00646 -0.00646 1.28487 D2 -2.91246 -0.00001 0.00000 -0.00648 -0.00648 -2.91894 D3 -0.83258 -0.00002 0.00000 -0.00674 -0.00674 -0.83932 D4 -2.05949 -0.00892 0.00000 0.00000 0.00000 -2.05949 D5 1.05064 -0.00458 0.00000 0.00873 0.00873 1.05936 D6 3.10682 0.00479 0.00000 0.00965 0.00965 3.11647 Item Value Threshold Converged? Maximum Force 0.000356 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005803 0.001800 NO RMS Displacement 0.002885 0.001200 NO Predicted change in Energy=-3.419709D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.091166 -0.075587 0.073781 2 8 0 1.199306 0.552375 0.733840 3 6 0 1.377514 0.177764 2.028585 4 8 0 1.308060 0.929511 2.950566 5 1 0 -0.845937 0.348722 0.438945 6 1 0 0.204469 0.130895 -0.987324 7 1 0 0.095178 -1.158861 0.235710 8 1 0 1.571540 -0.904819 2.138397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434569 0.000000 3 C 2.353749 1.359579 0.000000 4 O 3.281302 2.251207 1.191636 0.000000 5 H 1.091579 2.076405 2.738597 3.359354 0.000000 6 H 1.086931 2.032180 3.236347 4.166855 1.784670 7 H 1.095317 2.096559 2.577858 3.633569 1.788801 8 H 2.672409 2.057851 1.105301 2.023316 3.209937 6 7 8 6 H 0.000000 7 H 1.780795 0.000000 8 H 3.565350 2.421652 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 33.0157702 4.9160148 4.8367651 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.8976404157 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000752 -0.001116 -0.001115 Rot= 0.999999 0.000610 0.000351 0.000769 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126292296 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003268125 -0.004059343 -0.001627236 2 8 -0.001295903 0.006502430 0.002063286 3 6 -0.008991165 -0.003809280 0.000166134 4 8 0.007020516 0.001365406 -0.000580461 5 1 0.000000521 0.000000842 0.000000095 6 1 -0.000001511 0.000000357 -0.000000906 7 1 -0.000000539 0.000001202 -0.000000174 8 1 -0.000000044 -0.000001613 -0.000020737 ------------------------------------------------------------------- Cartesian Forces: Max 0.008991165 RMS 0.003061138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008669882 RMS 0.002250454 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 243 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.42D-06 DEPred=-3.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.73D-02 DXNew= 8.4853D-01 5.1916D-02 Trust test= 1.00D+00 RLast= 1.73D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03636 0.09868 0.10440 0.15388 Eigenvalues --- 0.15966 0.16682 0.19308 0.23770 0.28100 Eigenvalues --- 0.33549 0.34709 0.34808 0.35064 0.36514 Eigenvalues --- 0.40296 0.922841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97086354D-03 Quartic linear search produced a step of 0.00074. Iteration 1 RMS(Cart)= 0.00004748 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71094 0.00000 0.00000 -0.00000 -0.00000 2.71094 R2 2.06279 -0.00000 0.00000 -0.00000 -0.00000 2.06278 R3 2.05400 0.00000 -0.00000 0.00000 0.00000 2.05400 R4 2.06985 -0.00000 0.00000 -0.00000 -0.00000 2.06985 R5 2.56923 0.00000 0.00000 0.00000 0.00000 2.56923 R6 2.25187 0.00000 -0.00000 0.00000 0.00000 2.25187 R7 2.08872 -0.00000 -0.00000 0.00000 0.00000 2.08872 A1 1.91672 -0.00000 0.00000 -0.00001 -0.00001 1.91672 A2 1.86032 0.00000 -0.00000 0.00001 0.00000 1.86033 A3 1.94129 0.00000 -0.00000 0.00000 0.00000 1.94129 A4 1.92008 -0.00000 0.00000 -0.00001 -0.00001 1.92008 A5 1.91572 0.00000 0.00000 0.00000 0.00000 1.91573 A6 1.90903 -0.00000 -0.00000 -0.00000 -0.00000 1.90903 A7 2.00293 0.00001 -0.00000 0.00005 0.00005 2.00298 A8 2.15958 0.00001 0.00000 -0.00002 -0.00002 2.15956 A9 1.96871 -0.00005 0.00000 -0.00013 -0.00013 1.96858 A10 2.15466 0.00011 -0.00000 0.00015 0.00015 2.15481 D1 1.28487 0.00000 -0.00000 -0.00004 -0.00004 1.28483 D2 -2.91894 -0.00000 -0.00000 -0.00004 -0.00005 -2.91899 D3 -0.83932 0.00000 -0.00000 -0.00004 -0.00004 -0.83936 D4 -2.05949 -0.00867 0.00000 0.00000 0.00000 -2.05949 D5 1.05936 -0.00476 0.00001 0.00002 0.00003 1.05939 D6 3.11647 0.00431 0.00001 0.00002 0.00002 3.11649 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000047 0.001200 YES Predicted change in Energy=-4.807320D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4346 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3596 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.5887 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2275 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0126 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7628 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3795 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7593 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.735 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7986 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4528 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 73.6175 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -167.2427 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -48.0895 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -118.0 -DE/DX = -0.0087 ! ! D5 D(1,2,3,8) 60.6971 -DE/DX = -0.0048 ! ! D6 D(2,3,4,8) 178.5604 -DE/DX = 0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414058 RMS(Int)= 0.00216756 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00216751 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216751 Iteration 1 RMS(Cart)= 0.00146907 RMS(Int)= 0.00076878 Iteration 2 RMS(Cart)= 0.00052115 RMS(Int)= 0.00085222 Iteration 3 RMS(Cart)= 0.00018485 RMS(Int)= 0.00091611 Iteration 4 RMS(Cart)= 0.00006556 RMS(Int)= 0.00094208 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095166 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095510 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095633 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095676 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090918 -0.074947 0.074381 2 8 0 1.202045 0.550021 0.732257 3 6 0 1.380169 0.177065 2.027492 4 8 0 1.297521 0.927439 2.949512 5 1 0 -0.844231 0.353484 0.439741 6 1 0 0.203926 0.129284 -0.987193 7 1 0 0.091057 -1.157947 0.238175 8 1 0 1.579891 -0.904400 2.138135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434569 0.000000 3 C 2.353789 1.359580 0.000000 4 O 3.275217 2.251173 1.191643 0.000000 5 H 1.091579 2.076400 2.738619 3.348952 0.000000 6 H 1.086932 2.032184 3.236381 4.163010 1.784668 7 H 1.095316 2.096561 2.577931 3.627085 1.788803 8 H 2.676586 2.057815 1.105305 2.023289 3.216082 6 7 8 6 H 0.000000 7 H 1.780795 0.000000 8 H 3.567837 2.427090 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.7540258 4.9265077 4.8472881 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9161563319 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002526 -0.002302 -0.004546 Rot= 1.000000 -0.000144 0.000886 -0.000342 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126056168 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003215138 -0.004032619 -0.001570271 2 8 -0.000930163 0.006577179 0.001787700 3 6 -0.009980580 -0.004078824 0.000278055 4 8 0.007324421 0.001460490 -0.000500255 5 1 -0.000007034 -0.000004163 0.000027246 6 1 0.000008195 0.000004981 -0.000000381 7 1 0.000004851 -0.000006726 -0.000006554 8 1 0.000365172 0.000079682 -0.000015538 ------------------------------------------------------------------- Cartesian Forces: Max 0.009980580 RMS 0.003220266 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008790604 RMS 0.002284597 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 244 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03636 0.09868 0.10440 0.15386 Eigenvalues --- 0.15966 0.16681 0.19308 0.23770 0.28100 Eigenvalues --- 0.33549 0.34709 0.34808 0.35064 0.36514 Eigenvalues --- 0.40296 0.922841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.98801114D-06 EMin= 1.97087382D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293539 RMS(Int)= 0.00000804 Iteration 2 RMS(Cart)= 0.00000908 RMS(Int)= 0.00000433 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000433 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71094 -0.00003 0.00000 0.00013 0.00013 2.71108 R2 2.06279 0.00001 0.00000 0.00004 0.00004 2.06283 R3 2.05400 0.00000 0.00000 -0.00001 -0.00001 2.05399 R4 2.06985 0.00001 0.00000 0.00003 0.00003 2.06987 R5 2.56923 0.00017 0.00000 0.00066 0.00066 2.56990 R6 2.25188 0.00002 0.00000 -0.00008 -0.00008 2.25179 R7 2.08872 -0.00001 0.00000 -0.00009 -0.00009 2.08863 A1 1.91672 -0.00001 0.00000 0.00029 0.00029 1.91701 A2 1.86033 -0.00001 0.00000 -0.00033 -0.00033 1.86000 A3 1.94129 0.00000 0.00000 -0.00002 -0.00002 1.94127 A4 1.92008 0.00002 0.00000 0.00001 0.00001 1.92008 A5 1.91573 -0.00000 0.00000 0.00008 0.00008 1.91580 A6 1.90903 0.00000 0.00000 -0.00005 -0.00005 1.90898 A7 2.00298 -0.00012 0.00000 -0.00061 -0.00061 2.00237 A8 2.15952 0.00014 0.00000 0.00029 0.00028 2.15979 A9 1.96865 -0.00008 0.00000 0.00006 0.00005 1.96870 A10 2.15459 0.00006 0.00000 -0.00010 -0.00012 2.15448 D1 1.28483 -0.00003 0.00000 -0.00647 -0.00647 1.27835 D2 -2.91898 -0.00001 0.00000 -0.00649 -0.00649 -2.92548 D3 -0.83936 -0.00002 0.00000 -0.00676 -0.00676 -0.84612 D4 -2.04204 -0.00879 0.00000 0.00000 0.00000 -2.04204 D5 1.06898 -0.00451 0.00000 0.00884 0.00884 1.07782 D6 3.10781 0.00473 0.00000 0.00977 0.00977 3.11758 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.005944 0.001800 NO RMS Displacement 0.002939 0.001200 NO Predicted change in Energy=-3.485679D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090853 -0.075154 0.073908 2 8 0 1.203723 0.547184 0.731486 3 6 0 1.378122 0.176500 2.028247 4 8 0 1.297135 0.929151 2.948499 5 1 0 -0.843455 0.353254 0.441509 6 1 0 0.202702 0.131552 -0.987303 7 1 0 0.090276 -1.158569 0.235029 8 1 0 1.581940 -0.903918 2.141126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434641 0.000000 3 C 2.353684 1.359930 0.000000 4 O 3.275212 2.251615 1.191598 0.000000 5 H 1.091603 2.076689 2.735760 3.346458 0.000000 6 H 1.086926 2.032001 3.236846 4.162269 1.784685 7 H 1.095330 2.096623 2.580036 3.630151 1.788882 8 H 2.680220 2.058114 1.105255 2.023143 3.217410 6 7 8 6 H 0.000000 7 H 1.780771 0.000000 8 H 3.572333 2.433745 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.7353567 4.9258699 4.8468691 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9061609145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000714 -0.001143 -0.001090 Rot= 0.999999 0.000618 0.000348 0.000781 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126059659 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003184161 -0.004025143 -0.001582054 2 8 -0.001231404 0.006468649 0.002018491 3 6 -0.008851802 -0.003847486 0.000120848 4 8 0.006900377 0.001403133 -0.000535755 5 1 0.000000573 0.000000837 0.000000113 6 1 -0.000001573 0.000000357 -0.000000845 7 1 -0.000000515 0.000001308 -0.000000154 8 1 0.000000183 -0.000001655 -0.000020643 ------------------------------------------------------------------- Cartesian Forces: Max 0.008851802 RMS 0.003022976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008531324 RMS 0.002214451 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 244 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.49D-06 DEPred=-3.49D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2347D-02 Trust test= 1.00D+00 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03620 0.09867 0.10441 0.15388 Eigenvalues --- 0.15966 0.16681 0.19309 0.23789 0.28124 Eigenvalues --- 0.33549 0.34709 0.34808 0.35063 0.36530 Eigenvalues --- 0.40291 0.922771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97260004D-03 Quartic linear search produced a step of 0.00093. Iteration 1 RMS(Cart)= 0.00004752 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71108 0.00000 0.00000 -0.00000 -0.00000 2.71108 R2 2.06283 -0.00000 0.00000 -0.00000 -0.00000 2.06283 R3 2.05399 0.00000 -0.00000 0.00000 0.00000 2.05399 R4 2.06987 -0.00000 0.00000 -0.00000 -0.00000 2.06987 R5 2.56990 0.00000 0.00000 0.00000 0.00000 2.56990 R6 2.25179 0.00000 -0.00000 0.00000 0.00000 2.25180 R7 2.08863 -0.00000 -0.00000 0.00000 0.00000 2.08863 A1 1.91701 -0.00000 0.00000 -0.00001 -0.00001 1.91700 A2 1.86000 0.00000 -0.00000 0.00001 0.00001 1.86001 A3 1.94127 0.00000 -0.00000 0.00000 0.00000 1.94128 A4 1.92008 -0.00000 0.00000 -0.00001 -0.00001 1.92008 A5 1.91580 0.00000 0.00000 0.00000 0.00000 1.91581 A6 1.90898 -0.00000 -0.00000 -0.00000 -0.00000 1.90898 A7 2.00237 0.00001 -0.00000 0.00006 0.00005 2.00243 A8 2.15979 0.00001 0.00000 -0.00002 -0.00002 2.15977 A9 1.96870 -0.00004 0.00000 -0.00013 -0.00013 1.96857 A10 2.15448 0.00011 -0.00000 0.00015 0.00015 2.15463 D1 1.27835 0.00000 -0.00001 -0.00003 -0.00004 1.27832 D2 -2.92548 -0.00000 -0.00001 -0.00004 -0.00004 -2.92552 D3 -0.84612 0.00000 -0.00001 -0.00003 -0.00004 -0.84616 D4 -2.04204 -0.00853 0.00000 0.00000 0.00000 -2.04204 D5 1.07782 -0.00469 0.00001 0.00002 0.00003 1.07785 D6 3.11758 0.00424 0.00001 0.00002 0.00003 3.11761 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-4.963762D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4346 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3599 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1053 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8366 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.5703 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2268 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0126 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7674 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3767 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7275 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7471 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7981 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4424 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 73.2443 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -167.6176 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -48.4793 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -117.0 -DE/DX = -0.0085 ! ! D5 D(1,2,3,8) 61.7547 -DE/DX = -0.0047 ! ! D6 D(2,3,4,8) 178.6242 -DE/DX = 0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414106 RMS(Int)= 0.00216750 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00216745 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216745 Iteration 1 RMS(Cart)= 0.00146915 RMS(Int)= 0.00076871 Iteration 2 RMS(Cart)= 0.00052114 RMS(Int)= 0.00085214 Iteration 3 RMS(Cart)= 0.00018484 RMS(Int)= 0.00091602 Iteration 4 RMS(Cart)= 0.00006556 RMS(Int)= 0.00094198 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095156 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095500 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095623 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095666 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090608 -0.074509 0.074509 2 8 0 1.206437 0.544817 0.729914 3 6 0 1.380766 0.175810 2.027163 4 8 0 1.286608 0.926983 2.947377 5 1 0 -0.841731 0.358017 0.442288 6 1 0 0.202170 0.129946 -0.987170 7 1 0 0.086155 -1.157633 0.237505 8 1 0 1.590283 -0.903430 2.140913 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434641 0.000000 3 C 2.353726 1.359931 0.000000 4 O 3.269063 2.251582 1.191604 0.000000 5 H 1.091603 2.076684 2.735786 3.336019 0.000000 6 H 1.086927 2.032006 3.236881 4.158357 1.784684 7 H 1.095329 2.096625 2.580110 3.623551 1.788884 8 H 2.684429 2.058076 1.105258 2.023121 3.223550 6 7 8 6 H 0.000000 7 H 1.780772 0.000000 8 H 3.574861 2.439259 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.4763563 4.9371013 4.8569240 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9249638512 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002499 -0.002318 -0.004558 Rot= 1.000000 -0.000155 0.000882 -0.000350 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125827415 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003125017 -0.003992418 -0.001523617 2 8 -0.000860558 0.006532782 0.001744528 3 6 -0.009835963 -0.004119848 0.000227929 4 8 0.007197376 0.001499285 -0.000454386 5 1 -0.000007588 -0.000004626 0.000026493 6 1 0.000008476 0.000005345 -0.000000281 7 1 0.000005479 -0.000005424 -0.000006735 8 1 0.000367759 0.000084905 -0.000013931 ------------------------------------------------------------------- Cartesian Forces: Max 0.009835963 RMS 0.003179748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008642543 RMS 0.002246201 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 245 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03620 0.09867 0.10441 0.15387 Eigenvalues --- 0.15966 0.16681 0.19309 0.23789 0.28124 Eigenvalues --- 0.33549 0.34709 0.34808 0.35063 0.36530 Eigenvalues --- 0.40291 0.922771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.12499288D-06 EMin= 1.97260939D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00299734 RMS(Int)= 0.00000827 Iteration 2 RMS(Cart)= 0.00000927 RMS(Int)= 0.00000444 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000444 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71108 -0.00002 0.00000 0.00014 0.00014 2.71122 R2 2.06283 0.00001 0.00000 0.00004 0.00004 2.06287 R3 2.05400 0.00000 0.00000 -0.00001 -0.00001 2.05398 R4 2.06987 0.00000 0.00000 0.00002 0.00002 2.06989 R5 2.56990 0.00017 0.00000 0.00065 0.00065 2.57055 R6 2.25181 0.00003 0.00000 -0.00008 -0.00008 2.25172 R7 2.08864 -0.00001 0.00000 -0.00010 -0.00010 2.08854 A1 1.91700 -0.00001 0.00000 0.00030 0.00030 1.91730 A2 1.86001 -0.00001 0.00000 -0.00033 -0.00033 1.85968 A3 1.94128 -0.00000 0.00000 -0.00002 -0.00002 1.94126 A4 1.92008 0.00002 0.00000 -0.00000 -0.00000 1.92008 A5 1.91581 -0.00000 0.00000 0.00008 0.00008 1.91589 A6 1.90898 0.00000 0.00000 -0.00004 -0.00004 1.90894 A7 2.00243 -0.00012 0.00000 -0.00054 -0.00054 2.00188 A8 2.15973 0.00014 0.00000 0.00028 0.00027 2.16000 A9 1.96864 -0.00007 0.00000 0.00007 0.00005 1.96869 A10 2.15442 0.00005 0.00000 -0.00011 -0.00012 2.15430 D1 1.27832 -0.00003 0.00000 -0.00650 -0.00650 1.27181 D2 -2.92552 -0.00001 0.00000 -0.00653 -0.00653 -2.93206 D3 -0.84616 -0.00002 0.00000 -0.00680 -0.00680 -0.85296 D4 -2.02458 -0.00864 0.00000 0.00000 0.00000 -2.02458 D5 1.08744 -0.00442 0.00000 0.00895 0.00896 1.09640 D6 3.10893 0.00466 0.00000 0.00990 0.00990 3.11882 Item Value Threshold Converged? Maximum Force 0.000362 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.006109 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-3.554229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090514 -0.074726 0.074018 2 8 0 1.208076 0.541899 0.729177 3 6 0 1.378720 0.175214 2.027937 4 8 0 1.286259 0.928738 2.946343 5 1 0 -0.840981 0.357769 0.444035 6 1 0 0.200959 0.132277 -0.987279 7 1 0 0.085319 -1.158266 0.234272 8 1 0 1.592431 -0.902904 2.143996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434714 0.000000 3 C 2.353666 1.360277 0.000000 4 O 3.269098 2.252017 1.191561 0.000000 5 H 1.091626 2.076980 2.732974 3.333572 0.000000 6 H 1.086922 2.031821 3.237359 4.157597 1.784697 7 H 1.095339 2.096682 2.582303 3.626730 1.788964 8 H 2.688204 2.058372 1.105206 2.022972 3.225005 6 7 8 6 H 0.000000 7 H 1.780747 0.000000 8 H 3.579480 2.446148 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.4592123 4.9364017 4.8563589 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9146022084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000677 -0.001174 -0.001064 Rot= 0.999999 0.000628 0.000346 0.000796 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125830974 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003095601 -0.003982688 -0.001534650 2 8 -0.001166451 0.006421366 0.001970290 3 6 -0.008695917 -0.003875790 0.000078026 4 8 0.006767961 0.001436267 -0.000492309 5 1 0.000000519 0.000000807 0.000000111 6 1 -0.000001612 0.000000376 -0.000000862 7 1 -0.000000480 0.000001289 -0.000000096 8 1 0.000000379 -0.000001627 -0.000020509 ------------------------------------------------------------------- Cartesian Forces: Max 0.008695917 RMS 0.002979332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008378182 RMS 0.002174665 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 245 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-06 DEPred=-3.55D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 8.4853D-01 5.2850D-02 Trust test= 1.00D+00 RLast= 1.76D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03603 0.09867 0.10442 0.15389 Eigenvalues --- 0.15966 0.16680 0.19309 0.23808 0.28147 Eigenvalues --- 0.33548 0.34708 0.34808 0.35062 0.36546 Eigenvalues --- 0.40285 0.922691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97429215D-03 Quartic linear search produced a step of 0.00120. Iteration 1 RMS(Cart)= 0.00004819 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71122 0.00000 0.00000 -0.00000 -0.00000 2.71122 R2 2.06287 -0.00000 0.00000 -0.00000 -0.00000 2.06287 R3 2.05398 0.00000 -0.00000 0.00000 0.00000 2.05399 R4 2.06989 -0.00000 0.00000 -0.00000 -0.00000 2.06989 R5 2.57055 0.00000 0.00000 0.00000 0.00000 2.57055 R6 2.25172 0.00000 -0.00000 0.00000 0.00000 2.25173 R7 2.08854 -0.00000 -0.00000 0.00000 0.00000 2.08854 A1 1.91730 -0.00000 0.00000 -0.00001 -0.00001 1.91730 A2 1.85968 0.00000 -0.00000 0.00001 0.00000 1.85968 A3 1.94126 0.00000 -0.00000 0.00000 0.00000 1.94126 A4 1.92008 -0.00000 -0.00000 -0.00001 -0.00001 1.92007 A5 1.91589 0.00000 0.00000 0.00000 0.00000 1.91589 A6 1.90894 -0.00000 -0.00000 0.00000 0.00000 1.90894 A7 2.00188 0.00001 -0.00000 0.00006 0.00006 2.00194 A8 2.16000 0.00001 0.00000 -0.00002 -0.00002 2.15998 A9 1.96869 -0.00004 0.00000 -0.00013 -0.00013 1.96856 A10 2.15430 0.00010 -0.00000 0.00015 0.00015 2.15445 D1 1.27181 0.00000 -0.00001 -0.00003 -0.00004 1.27177 D2 -2.93206 -0.00000 -0.00001 -0.00004 -0.00005 -2.93210 D3 -0.85296 0.00000 -0.00001 -0.00004 -0.00004 -0.85301 D4 -2.02458 -0.00838 0.00000 0.00000 0.00000 -2.02458 D5 1.09640 -0.00460 0.00001 0.00002 0.00003 1.09643 D6 3.11882 0.00417 0.00001 0.00002 0.00003 3.11885 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-5.013458D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4347 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3603 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8535 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.5516 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2258 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0122 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7725 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3742 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6993 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7588 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7977 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4323 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 72.8696 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -167.9944 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -48.8711 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -116.0 -DE/DX = -0.0084 ! ! D5 D(1,2,3,8) 62.819 -DE/DX = -0.0046 ! ! D6 D(2,3,4,8) 178.6954 -DE/DX = 0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414150 RMS(Int)= 0.00216744 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00216738 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216738 Iteration 1 RMS(Cart)= 0.00146922 RMS(Int)= 0.00076864 Iteration 2 RMS(Cart)= 0.00052114 RMS(Int)= 0.00085207 Iteration 3 RMS(Cart)= 0.00018483 RMS(Int)= 0.00091594 Iteration 4 RMS(Cart)= 0.00006555 RMS(Int)= 0.00094189 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095147 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095491 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095613 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095657 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090273 -0.074076 0.074620 2 8 0 1.210766 0.539516 0.727616 3 6 0 1.381352 0.174532 2.026863 4 8 0 1.275747 0.926477 2.945155 5 1 0 -0.839238 0.362529 0.444799 6 1 0 0.200436 0.130679 -0.987143 7 1 0 0.081200 -1.157310 0.236756 8 1 0 1.600761 -0.902346 2.143834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434714 0.000000 3 C 2.353709 1.360278 0.000000 4 O 3.262886 2.251986 1.191568 0.000000 5 H 1.091626 2.076976 2.733000 3.323097 0.000000 6 H 1.086923 2.031825 3.237394 4.153619 1.784695 7 H 1.095338 2.096684 2.582379 3.620018 1.788966 8 H 2.692443 2.058333 1.105209 2.022954 3.231133 6 7 8 6 H 0.000000 7 H 1.780748 0.000000 8 H 3.582048 2.451738 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.2030060 4.9483811 4.8659326 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9336939550 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002474 -0.002334 -0.004569 Rot= 1.000000 -0.000164 0.000877 -0.000358 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125603010 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003030330 -0.003943929 -0.001475069 2 8 -0.000790911 0.006474447 0.001698242 3 6 -0.009674574 -0.004150803 0.000180005 4 8 0.007058009 0.001533562 -0.000409541 5 1 -0.000008083 -0.000005098 0.000025707 6 1 0.000008747 0.000005682 -0.000000110 7 1 0.000006160 -0.000004071 -0.000006854 8 1 0.000370322 0.000090211 -0.000012380 ------------------------------------------------------------------- Cartesian Forces: Max 0.009674574 RMS 0.003133699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008479812 RMS 0.002204008 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 246 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03604 0.09867 0.10442 0.15388 Eigenvalues --- 0.15966 0.16680 0.19309 0.23809 0.28148 Eigenvalues --- 0.33548 0.34708 0.34808 0.35062 0.36546 Eigenvalues --- 0.40285 0.922691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.26647909D-06 EMin= 1.97430058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00305498 RMS(Int)= 0.00000852 Iteration 2 RMS(Cart)= 0.00000945 RMS(Int)= 0.00000456 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000456 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71122 -0.00002 0.00000 0.00014 0.00014 2.71136 R2 2.06287 0.00001 0.00000 0.00004 0.00004 2.06292 R3 2.05399 0.00000 0.00000 -0.00001 -0.00001 2.05398 R4 2.06989 0.00000 0.00000 0.00001 0.00001 2.06990 R5 2.57055 0.00017 0.00000 0.00065 0.00065 2.57120 R6 2.25174 0.00003 0.00000 -0.00008 -0.00008 2.25166 R7 2.08854 -0.00002 0.00000 -0.00010 -0.00010 2.08844 A1 1.91730 -0.00001 0.00000 0.00031 0.00031 1.91761 A2 1.85968 -0.00001 0.00000 -0.00034 -0.00034 1.85935 A3 1.94126 -0.00000 0.00000 -0.00003 -0.00003 1.94123 A4 1.92007 0.00002 0.00000 -0.00001 -0.00001 1.92006 A5 1.91589 0.00000 0.00000 0.00009 0.00009 1.91598 A6 1.90894 0.00000 0.00000 -0.00004 -0.00004 1.90890 A7 2.00194 -0.00011 0.00000 -0.00048 -0.00048 2.00146 A8 2.15993 0.00013 0.00000 0.00028 0.00026 2.16020 A9 1.96863 -0.00007 0.00000 0.00007 0.00006 1.96869 A10 2.15425 0.00005 0.00000 -0.00011 -0.00012 2.15413 D1 1.27177 -0.00003 0.00000 -0.00652 -0.00652 1.26526 D2 -2.93210 -0.00001 0.00000 -0.00655 -0.00655 -2.93865 D3 -0.85301 -0.00002 0.00000 -0.00682 -0.00682 -0.85983 D4 -2.00713 -0.00848 0.00000 0.00000 0.00000 -2.00713 D5 1.10602 -0.00433 0.00000 0.00907 0.00908 1.11509 D6 3.11017 0.00458 0.00000 0.01003 0.01003 3.12020 Item Value Threshold Converged? Maximum Force 0.000366 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006255 0.001800 NO RMS Displacement 0.003058 0.001200 NO Predicted change in Energy=-3.625044D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.090148 -0.074301 0.074108 2 8 0 1.212360 0.536520 0.726918 3 6 0 1.379308 0.173903 2.027657 4 8 0 1.275435 0.928267 2.944106 5 1 0 -0.838517 0.362267 0.446515 6 1 0 0.199244 0.133066 -0.987252 7 1 0 0.080302 -1.157950 0.233446 8 1 0 1.603017 -0.901773 2.147002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434790 0.000000 3 C 2.353697 1.360620 0.000000 4 O 3.262964 2.252414 1.191526 0.000000 5 H 1.091649 2.077279 2.730245 3.320709 0.000000 6 H 1.086917 2.031639 3.237885 4.152843 1.784704 7 H 1.095345 2.096736 2.584655 3.623303 1.789046 8 H 2.696362 2.058626 1.105154 2.022803 3.232730 6 7 8 6 H 0.000000 7 H 1.780723 0.000000 8 H 3.586784 2.458858 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 32.1874379 4.9476168 4.8652103 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9229502377 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000636 -0.001201 -0.001035 Rot= 0.999999 0.000636 0.000343 0.000809 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125606641 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003002671 -0.003932104 -0.001485235 2 8 -0.001101543 0.006360037 0.001918913 3 6 -0.008523078 -0.003893737 0.000037572 4 8 0.006623057 0.001464851 -0.000449960 5 1 0.000000591 0.000000832 0.000000188 6 1 -0.000001722 0.000000392 -0.000000932 7 1 -0.000000483 0.000001381 -0.000000129 8 1 0.000000507 -0.000001653 -0.000020418 ------------------------------------------------------------------- Cartesian Forces: Max 0.008523078 RMS 0.002930075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008210199 RMS 0.002131029 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 246 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.63D-06 DEPred=-3.63D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3313D-02 Trust test= 1.00D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03587 0.09866 0.10443 0.15390 Eigenvalues --- 0.15966 0.16680 0.19310 0.23828 0.28171 Eigenvalues --- 0.33548 0.34708 0.34808 0.35060 0.36562 Eigenvalues --- 0.40280 0.922611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97529059D-03 Quartic linear search produced a step of 0.00144. Iteration 1 RMS(Cart)= 0.00005528 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71136 0.00000 0.00000 -0.00000 -0.00000 2.71136 R2 2.06292 -0.00000 0.00000 -0.00000 -0.00000 2.06292 R3 2.05398 0.00000 -0.00000 0.00000 0.00000 2.05398 R4 2.06990 -0.00000 0.00000 -0.00000 -0.00000 2.06990 R5 2.57120 0.00000 0.00000 -0.00000 -0.00000 2.57120 R6 2.25166 0.00000 -0.00000 0.00000 0.00000 2.25166 R7 2.08844 -0.00000 -0.00000 0.00000 0.00000 2.08844 A1 1.91761 -0.00000 0.00000 -0.00001 -0.00001 1.91760 A2 1.85935 0.00000 -0.00000 0.00001 0.00000 1.85935 A3 1.94123 0.00000 -0.00000 0.00000 0.00000 1.94123 A4 1.92006 -0.00000 -0.00000 -0.00001 -0.00001 1.92006 A5 1.91598 0.00000 0.00000 0.00000 0.00000 1.91599 A6 1.90890 -0.00000 -0.00000 0.00000 0.00000 1.90890 A7 2.00146 0.00001 -0.00000 0.00006 0.00006 2.00152 A8 2.16020 0.00001 0.00000 -0.00002 -0.00002 2.16018 A9 1.96869 -0.00004 0.00000 -0.00013 -0.00013 1.96856 A10 2.15413 0.00010 -0.00000 0.00015 0.00015 2.15428 D1 1.26526 0.00000 -0.00001 -0.00006 -0.00007 1.26518 D2 -2.93865 -0.00000 -0.00001 -0.00007 -0.00008 -2.93874 D3 -0.85983 0.00000 -0.00001 -0.00007 -0.00008 -0.85990 D4 -2.00713 -0.00821 0.00000 0.00000 0.00000 -2.00713 D5 1.11509 -0.00451 0.00001 0.00002 0.00003 1.11512 D6 3.12020 0.00409 0.00001 0.00001 0.00003 3.12023 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-5.379692D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4348 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3606 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8709 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.5326 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2244 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0115 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7778 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3718 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6751 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7702 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7974 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4225 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 72.494 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -168.3725 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -49.2645 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -115.0 -DE/DX = -0.0082 ! ! D5 D(1,2,3,8) 63.8902 -DE/DX = -0.0045 ! ! D6 D(2,3,4,8) 178.7742 -DE/DX = 0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414189 RMS(Int)= 0.00216737 Iteration 2 RMS(Cart)= 0.00001526 RMS(Int)= 0.00216732 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216732 Iteration 1 RMS(Cart)= 0.00146927 RMS(Int)= 0.00076858 Iteration 2 RMS(Cart)= 0.00052113 RMS(Int)= 0.00085200 Iteration 3 RMS(Cart)= 0.00018481 RMS(Int)= 0.00091586 Iteration 4 RMS(Cart)= 0.00006554 RMS(Int)= 0.00094180 Iteration 5 RMS(Cart)= 0.00002324 RMS(Int)= 0.00095138 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095481 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095604 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095647 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089912 -0.073650 0.074711 2 8 0 1.215034 0.534113 0.725364 3 6 0 1.381928 0.173230 2.026593 4 8 0 1.264943 0.925924 2.942845 5 1 0 -0.836750 0.367017 0.447280 6 1 0 0.198722 0.131489 -0.987114 7 1 0 0.076190 -1.156979 0.235920 8 1 0 1.611317 -0.901144 2.146901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434790 0.000000 3 C 2.353741 1.360620 0.000000 4 O 3.256691 2.252383 1.191533 0.000000 5 H 1.091649 2.077274 2.730258 3.310186 0.000000 6 H 1.086919 2.031643 3.237923 4.148799 1.784702 7 H 1.095344 2.096738 2.584747 3.616498 1.789049 8 H 2.700628 2.058584 1.105157 2.022789 3.238823 6 7 8 6 H 0.000000 7 H 1.780723 0.000000 8 H 3.589402 2.464531 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.9340875 4.9603246 4.8743187 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9423367977 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002453 -0.002357 -0.004582 Rot= 1.000000 -0.000171 0.000873 -0.000363 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125383357 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002931082 -0.003886786 -0.001424657 2 8 -0.000721265 0.006401713 0.001648785 3 6 -0.009496417 -0.004171013 0.000134534 4 8 0.006906346 0.001562786 -0.000365958 5 1 -0.000008626 -0.000005619 0.000024821 6 1 0.000009056 0.000005995 0.000000147 7 1 0.000006934 -0.000002738 -0.000006843 8 1 0.000372889 0.000095661 -0.000010830 ------------------------------------------------------------------- Cartesian Forces: Max 0.009496417 RMS 0.003081998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008302248 RMS 0.002157978 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 247 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03587 0.09866 0.10443 0.15389 Eigenvalues --- 0.15965 0.16680 0.19310 0.23828 0.28171 Eigenvalues --- 0.33548 0.34708 0.34808 0.35060 0.36562 Eigenvalues --- 0.40280 0.922611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.41256708D-06 EMin= 1.97529823D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311157 RMS(Int)= 0.00000878 Iteration 2 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000468 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000468 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71136 -0.00002 0.00000 0.00015 0.00015 2.71151 R2 2.06292 0.00001 0.00000 0.00004 0.00004 2.06296 R3 2.05398 0.00000 0.00000 -0.00001 -0.00001 2.05397 R4 2.06990 0.00000 0.00000 0.00001 0.00001 2.06991 R5 2.57120 0.00016 0.00000 0.00064 0.00064 2.57184 R6 2.25167 0.00003 0.00000 -0.00008 -0.00008 2.25160 R7 2.08844 -0.00002 0.00000 -0.00011 -0.00011 2.08834 A1 1.91760 -0.00001 0.00000 0.00032 0.00032 1.91792 A2 1.85935 -0.00001 0.00000 -0.00034 -0.00034 1.85901 A3 1.94124 -0.00000 0.00000 -0.00004 -0.00004 1.94120 A4 1.92006 0.00002 0.00000 -0.00001 -0.00001 1.92004 A5 1.91599 0.00000 0.00000 0.00010 0.00010 1.91609 A6 1.90890 0.00000 0.00000 -0.00004 -0.00004 1.90886 A7 2.00152 -0.00011 0.00000 -0.00041 -0.00041 2.00111 A8 2.16014 0.00013 0.00000 0.00027 0.00026 2.16039 A9 1.96862 -0.00007 0.00000 0.00007 0.00006 1.96868 A10 2.15409 0.00004 0.00000 -0.00011 -0.00013 2.15396 D1 1.26518 -0.00003 0.00000 -0.00652 -0.00652 1.25866 D2 -2.93874 -0.00001 0.00000 -0.00656 -0.00656 -2.94530 D3 -0.85990 -0.00002 0.00000 -0.00684 -0.00684 -0.86674 D4 -1.98968 -0.00830 0.00000 0.00000 0.00000 -1.98968 D5 1.12471 -0.00423 0.00000 0.00920 0.00920 1.13391 D6 3.11155 0.00450 0.00000 0.01016 0.01016 3.12171 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.006394 0.001800 NO RMS Displacement 0.003115 0.001200 NO Predicted change in Energy=-3.698179D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089755 -0.073882 0.074179 2 8 0 1.216578 0.531040 0.724706 3 6 0 1.379885 0.172568 2.027408 4 8 0 1.264670 0.927747 2.941785 5 1 0 -0.836061 0.366744 0.448958 6 1 0 0.197553 0.133928 -0.987223 7 1 0 0.075228 -1.157625 0.232536 8 1 0 1.613688 -0.900519 2.150151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434868 0.000000 3 C 2.353779 1.360957 0.000000 4 O 3.256816 2.252805 1.191493 0.000000 5 H 1.091671 2.077585 2.727568 3.307867 0.000000 6 H 1.086913 2.031456 3.238426 4.148011 1.784707 7 H 1.095347 2.096783 2.587104 3.619886 1.789130 8 H 2.704693 2.058872 1.105100 2.022635 3.240569 6 7 8 6 H 0.000000 7 H 1.780698 0.000000 8 H 3.594251 2.471884 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.9201526 4.9594900 4.8734304 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9311982872 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000592 -0.001226 -0.001003 Rot= 0.999999 0.000643 0.000339 0.000821 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125387063 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002905321 -0.003872924 -0.001433834 2 8 -0.001036666 0.006284265 0.001864118 3 6 -0.008333400 -0.003900677 -0.000000237 4 8 0.006465735 0.001488298 -0.000408917 5 1 0.000000644 0.000000846 0.000000241 6 1 -0.000001810 0.000000404 -0.000000971 7 1 -0.000000471 0.000001460 -0.000000135 8 1 0.000000647 -0.000001672 -0.000020267 ------------------------------------------------------------------- Cartesian Forces: Max 0.008333400 RMS 0.002875088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008027215 RMS 0.002083502 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 247 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.71D-06 DEPred=-3.70D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.79D-02 DXNew= 8.4853D-01 5.3765D-02 Trust test= 1.00D+00 RLast= 1.79D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03571 0.09865 0.10444 0.15391 Eigenvalues --- 0.15966 0.16679 0.19310 0.23847 0.28195 Eigenvalues --- 0.33547 0.34708 0.34808 0.35059 0.36579 Eigenvalues --- 0.40275 0.922521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97583527D-03 Quartic linear search produced a step of 0.00167. Iteration 1 RMS(Cart)= 0.00006252 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 0.00000 0.00000 -0.00000 -0.00000 2.71151 R2 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06296 R3 2.05397 0.00000 -0.00000 0.00000 0.00000 2.05397 R4 2.06991 -0.00000 0.00000 -0.00000 -0.00000 2.06990 R5 2.57184 0.00000 0.00000 -0.00000 -0.00000 2.57183 R6 2.25160 0.00000 -0.00000 0.00000 0.00000 2.25160 R7 2.08834 -0.00000 -0.00000 0.00000 0.00000 2.08834 A1 1.91792 -0.00000 0.00000 -0.00001 -0.00001 1.91791 A2 1.85901 0.00000 -0.00000 0.00001 0.00000 1.85901 A3 1.94120 0.00000 -0.00000 0.00000 0.00000 1.94120 A4 1.92004 -0.00000 -0.00000 -0.00001 -0.00001 1.92004 A5 1.91609 0.00000 0.00000 0.00001 0.00001 1.91609 A6 1.90886 -0.00000 -0.00000 0.00000 0.00000 1.90886 A7 2.00111 0.00001 -0.00000 0.00006 0.00006 2.00117 A8 2.16039 0.00001 0.00000 -0.00002 -0.00002 2.16037 A9 1.96868 -0.00004 0.00000 -0.00013 -0.00013 1.96855 A10 2.15396 0.00009 -0.00000 0.00015 0.00015 2.15411 D1 1.25866 0.00000 -0.00001 -0.00009 -0.00010 1.25857 D2 -2.94530 -0.00000 -0.00001 -0.00009 -0.00011 -2.94541 D3 -0.86674 0.00000 -0.00001 -0.00009 -0.00010 -0.86684 D4 -1.98968 -0.00803 0.00000 0.00000 0.00000 -1.98968 D5 1.13391 -0.00441 0.00002 0.00001 0.00003 1.13394 D6 3.12171 0.00399 0.00002 0.00001 0.00003 3.12174 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000158 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-5.654169D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.361 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1051 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.8888 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.5134 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2225 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0103 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7836 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3697 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6549 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7814 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7971 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.413 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 72.116 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -168.7533 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -49.6606 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -114.0 -DE/DX = -0.008 ! ! D5 D(1,2,3,8) 64.9684 -DE/DX = -0.0044 ! ! D6 D(2,3,4,8) 178.8607 -DE/DX = 0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414221 RMS(Int)= 0.00216732 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00216727 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216727 Iteration 1 RMS(Cart)= 0.00146930 RMS(Int)= 0.00076852 Iteration 2 RMS(Cart)= 0.00052111 RMS(Int)= 0.00085193 Iteration 3 RMS(Cart)= 0.00018480 RMS(Int)= 0.00091578 Iteration 4 RMS(Cart)= 0.00006553 RMS(Int)= 0.00094172 Iteration 5 RMS(Cart)= 0.00002324 RMS(Int)= 0.00095129 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095473 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095595 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095639 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095654 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089524 -0.073229 0.074782 2 8 0 1.219232 0.528611 0.723161 3 6 0 1.382493 0.171905 2.026353 4 8 0 1.254199 0.925316 2.940456 5 1 0 -0.834272 0.371485 0.449719 6 1 0 0.197035 0.132367 -0.987083 7 1 0 0.071122 -1.156636 0.235007 8 1 0 1.621964 -0.899819 2.150105 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434868 0.000000 3 C 2.353825 1.360957 0.000000 4 O 3.250484 2.252775 1.191500 0.000000 5 H 1.091672 2.077579 2.727573 3.297303 0.000000 6 H 1.086915 2.031460 3.238467 4.143902 1.784704 7 H 1.095346 2.096785 2.587206 3.612984 1.789132 8 H 2.708983 2.058828 1.105103 2.022628 3.246632 6 7 8 6 H 0.000000 7 H 1.780698 0.000000 8 H 3.596912 2.477633 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.6697021 4.9728829 4.8821101 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9508722836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002431 -0.002377 -0.004592 Rot= 1.000000 -0.000179 0.000868 -0.000369 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125168863 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002827570 -0.003820979 -0.001372456 2 8 -0.000651929 0.006314059 0.001596516 3 6 -0.009301242 -0.004179890 0.000091656 4 8 0.006742288 0.001586771 -0.000323809 5 1 -0.000009107 -0.000006130 0.000023944 6 1 0.000009306 0.000006302 0.000000355 7 1 0.000007756 -0.000001360 -0.000006816 8 1 0.000375358 0.000101228 -0.000009390 ------------------------------------------------------------------- Cartesian Forces: Max 0.009301242 RMS 0.003024526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008109701 RMS 0.002108072 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 248 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03571 0.09865 0.10444 0.15390 Eigenvalues --- 0.15965 0.16679 0.19310 0.23848 0.28195 Eigenvalues --- 0.33547 0.34708 0.34808 0.35059 0.36579 Eigenvalues --- 0.40275 0.922521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.56304077D-06 EMin= 1.97584226D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00317999 RMS(Int)= 0.00000908 Iteration 2 RMS(Cart)= 0.00000986 RMS(Int)= 0.00000481 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000481 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71151 -0.00002 0.00000 0.00015 0.00015 2.71166 R2 2.06296 0.00001 0.00000 0.00004 0.00004 2.06300 R3 2.05397 0.00000 0.00000 -0.00001 -0.00001 2.05396 R4 2.06990 0.00000 0.00000 -0.00000 -0.00000 2.06990 R5 2.57184 0.00016 0.00000 0.00063 0.00063 2.57246 R6 2.25161 0.00003 0.00000 -0.00007 -0.00007 2.25154 R7 2.08834 -0.00002 0.00000 -0.00011 -0.00011 2.08823 A1 1.91791 -0.00000 0.00000 0.00033 0.00033 1.91824 A2 1.85901 -0.00001 0.00000 -0.00034 -0.00034 1.85867 A3 1.94120 -0.00000 0.00000 -0.00004 -0.00004 1.94116 A4 1.92004 0.00002 0.00000 -0.00002 -0.00002 1.92002 A5 1.91609 0.00000 0.00000 0.00010 0.00010 1.91619 A6 1.90886 0.00000 0.00000 -0.00003 -0.00003 1.90883 A7 2.00117 -0.00010 0.00000 -0.00034 -0.00034 2.00083 A8 2.16033 0.00013 0.00000 0.00026 0.00025 2.16058 A9 1.96861 -0.00007 0.00000 0.00007 0.00006 1.96867 A10 2.15393 0.00003 0.00000 -0.00012 -0.00013 2.15380 D1 1.25857 -0.00003 0.00000 -0.00656 -0.00656 1.25201 D2 -2.94541 -0.00001 0.00000 -0.00661 -0.00661 -2.95201 D3 -0.86684 -0.00002 0.00000 -0.00688 -0.00688 -0.87372 D4 -1.97222 -0.00811 0.00000 0.00000 0.00000 -1.97222 D5 1.14353 -0.00412 0.00000 0.00932 0.00932 1.15286 D6 3.11306 0.00441 0.00000 0.01030 0.01030 3.12335 Item Value Threshold Converged? Maximum Force 0.000373 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.006569 0.001800 NO RMS Displacement 0.003183 0.001200 NO Predicted change in Energy=-3.773553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089336 -0.073471 0.074228 2 8 0 1.220732 0.525451 0.722542 3 6 0 1.380452 0.171209 2.027191 4 8 0 1.253972 0.927183 2.939379 5 1 0 -0.833612 0.371191 0.451373 6 1 0 0.195881 0.134872 -0.987192 7 1 0 0.070100 -1.157293 0.231530 8 1 0 1.624436 -0.899141 2.153448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434949 0.000000 3 C 2.353914 1.361288 0.000000 4 O 3.250658 2.253189 1.191462 0.000000 5 H 1.091693 2.077898 2.724935 3.295043 0.000000 6 H 1.086910 2.031271 3.238986 4.143100 1.784705 7 H 1.095346 2.096824 2.589659 3.616495 1.789214 8 H 2.713194 2.059109 1.105043 2.022471 3.248508 6 7 8 6 H 0.000000 7 H 1.780673 0.000000 8 H 3.601885 2.485231 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.6574616 4.9719715 4.8810508 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9393405421 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000552 -0.001257 -0.000972 Rot= 0.999999 0.000654 0.000337 0.000837 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125172645 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002803581 -0.003804788 -0.001380537 2 8 -0.000971906 0.006193644 0.001805709 3 6 -0.008126964 -0.003895986 -0.000035170 4 8 0.006296059 0.001506118 -0.000369308 5 1 0.000000603 0.000000812 0.000000203 6 1 -0.000001815 0.000000398 -0.000000885 7 1 -0.000000417 0.000001466 -0.000000027 8 1 0.000000858 -0.000001664 -0.000019985 ------------------------------------------------------------------- Cartesian Forces: Max 0.008126964 RMS 0.002814263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007829085 RMS 0.002032047 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 248 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.78D-06 DEPred=-3.77D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4325D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03554 0.09864 0.10445 0.15392 Eigenvalues --- 0.15966 0.16679 0.19311 0.23867 0.28218 Eigenvalues --- 0.33546 0.34708 0.34808 0.35058 0.36594 Eigenvalues --- 0.40270 0.922431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97687606D-03 Quartic linear search produced a step of 0.00190. Iteration 1 RMS(Cart)= 0.00005541 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71166 0.00000 0.00000 -0.00000 -0.00000 2.71166 R2 2.06300 -0.00000 0.00000 -0.00000 -0.00000 2.06300 R3 2.05396 0.00000 -0.00000 0.00000 0.00000 2.05396 R4 2.06990 -0.00000 -0.00000 -0.00000 -0.00000 2.06990 R5 2.57246 0.00000 0.00000 -0.00000 -0.00000 2.57246 R6 2.25154 0.00000 -0.00000 0.00000 0.00000 2.25154 R7 2.08823 -0.00000 -0.00000 0.00000 0.00000 2.08823 A1 1.91824 -0.00000 0.00000 -0.00001 -0.00001 1.91823 A2 1.85867 0.00000 -0.00000 0.00001 0.00001 1.85867 A3 1.94116 0.00000 -0.00000 0.00000 0.00000 1.94116 A4 1.92002 -0.00000 -0.00000 -0.00001 -0.00001 1.92001 A5 1.91619 0.00000 0.00000 0.00000 0.00000 1.91620 A6 1.90883 -0.00000 -0.00000 0.00000 0.00000 1.90883 A7 2.00083 0.00001 -0.00000 0.00006 0.00006 2.00089 A8 2.16058 0.00001 0.00000 -0.00002 -0.00002 2.16056 A9 1.96867 -0.00004 0.00000 -0.00013 -0.00013 1.96855 A10 2.15380 0.00008 -0.00000 0.00015 0.00015 2.15395 D1 1.25201 0.00000 -0.00001 -0.00006 -0.00007 1.25193 D2 -2.95201 -0.00000 -0.00001 -0.00007 -0.00008 -2.95209 D3 -0.87372 0.00000 -0.00001 -0.00006 -0.00008 -0.87380 D4 -1.97222 -0.00783 0.00000 0.00000 0.00000 -1.97222 D5 1.15286 -0.00430 0.00002 0.00002 0.00003 1.15289 D6 3.12335 0.00390 0.00002 0.00001 0.00003 3.12339 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000141 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-5.515695D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4349 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3613 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.907 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.4939 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2202 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0088 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7898 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3678 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6391 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.7923 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7968 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.4038 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 71.7347 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -169.1379 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -50.0607 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -113.0 -DE/DX = -0.0078 ! ! D5 D(1,2,3,8) 66.0537 -DE/DX = -0.0043 ! ! D6 D(2,3,4,8) 178.955 -DE/DX = 0.0039 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414248 RMS(Int)= 0.00216726 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00216721 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216721 Iteration 1 RMS(Cart)= 0.00146932 RMS(Int)= 0.00076846 Iteration 2 RMS(Cart)= 0.00052109 RMS(Int)= 0.00085186 Iteration 3 RMS(Cart)= 0.00018478 RMS(Int)= 0.00091570 Iteration 4 RMS(Cart)= 0.00006552 RMS(Int)= 0.00094164 Iteration 5 RMS(Cart)= 0.00002323 RMS(Int)= 0.00095121 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095464 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095587 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095630 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.089106 -0.072812 0.074832 2 8 0 1.223355 0.523014 0.721011 3 6 0 1.383048 0.170554 2.026144 4 8 0 1.243516 0.924647 2.937995 5 1 0 -0.831808 0.375939 0.452106 6 1 0 0.195381 0.133304 -0.987052 7 1 0 0.065990 -1.156280 0.234025 8 1 0 1.632709 -0.898367 2.153439 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.434948 0.000000 3 C 2.353961 1.361287 0.000000 4 O 3.244270 2.253161 1.191469 0.000000 5 H 1.091693 2.077893 2.724953 3.284463 0.000000 6 H 1.086911 2.031276 3.239026 4.138937 1.784702 7 H 1.095345 2.096825 2.589753 3.609471 1.789217 8 H 2.717509 2.059064 1.105046 2.022469 3.254571 6 7 8 6 H 0.000000 7 H 1.780673 0.000000 8 H 3.604572 2.491039 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.4099428 4.9859914 4.8893501 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9592821302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.03D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002401 -0.002388 -0.004598 Rot= 1.000000 -0.000192 0.000863 -0.000380 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124959940 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002720052 -0.003746487 -0.001318516 2 8 -0.000583168 0.006210984 0.001541743 3 6 -0.009088886 -0.004176834 0.000051488 4 8 0.006565777 0.001605300 -0.000283250 5 1 -0.000009443 -0.000006594 0.000023160 6 1 0.000009428 0.000006620 0.000000407 7 1 0.000008593 0.000000126 -0.000006874 8 1 0.000377646 0.000106885 -0.000008158 ------------------------------------------------------------------- Cartesian Forces: Max 0.009088886 RMS 0.002961171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007902049 RMS 0.002054258 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 249 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03554 0.09864 0.10445 0.15391 Eigenvalues --- 0.15965 0.16679 0.19311 0.23867 0.28218 Eigenvalues --- 0.33546 0.34708 0.34808 0.35058 0.36594 Eigenvalues --- 0.40270 0.922431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.71788265D-06 EMin= 1.97688220D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00325871 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00001014 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71166 -0.00002 0.00000 0.00016 0.00016 2.71182 R2 2.06300 0.00001 0.00000 0.00004 0.00004 2.06304 R3 2.05396 0.00000 0.00000 -0.00001 -0.00001 2.05395 R4 2.06990 -0.00000 0.00000 -0.00001 -0.00001 2.06989 R5 2.57246 0.00016 0.00000 0.00061 0.00061 2.57307 R6 2.25155 0.00003 0.00000 -0.00007 -0.00007 2.25148 R7 2.08823 -0.00002 0.00000 -0.00012 -0.00012 2.08812 A1 1.91823 -0.00000 0.00000 0.00033 0.00033 1.91857 A2 1.85867 -0.00001 0.00000 -0.00035 -0.00035 1.85833 A3 1.94116 -0.00001 0.00000 -0.00005 -0.00005 1.94111 A4 1.92001 0.00002 0.00000 -0.00003 -0.00003 1.91998 A5 1.91620 0.00000 0.00000 0.00011 0.00011 1.91631 A6 1.90883 0.00000 0.00000 -0.00003 -0.00003 1.90880 A7 2.00089 -0.00010 0.00000 -0.00026 -0.00026 2.00063 A8 2.16053 0.00013 0.00000 0.00026 0.00024 2.16077 A9 1.96860 -0.00006 0.00000 0.00007 0.00006 1.96866 A10 2.15378 0.00002 0.00000 -0.00012 -0.00013 2.15365 D1 1.25193 -0.00003 0.00000 -0.00662 -0.00662 1.24531 D2 -2.95209 -0.00001 0.00000 -0.00668 -0.00668 -2.95877 D3 -0.87380 -0.00002 0.00000 -0.00696 -0.00696 -0.88075 D4 -1.95477 -0.00790 0.00000 0.00000 0.00000 -1.95477 D5 1.16248 -0.00400 0.00000 0.00945 0.00945 1.17193 D6 3.11471 0.00431 0.00000 0.01044 0.01044 3.12514 Item Value Threshold Converged? Maximum Force 0.000376 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.006776 0.001800 NO RMS Displacement 0.003261 0.001200 NO Predicted change in Energy=-3.851158D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088887 -0.073068 0.074256 2 8 0 1.224815 0.519756 0.720431 3 6 0 1.381009 0.169826 2.027005 4 8 0 1.243341 0.926568 2.936897 5 1 0 -0.831174 0.375614 0.453747 6 1 0 0.194236 0.135888 -0.987160 7 1 0 0.064913 -1.156951 0.230439 8 1 0 1.635269 -0.897634 2.156884 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435031 0.000000 3 C 2.354104 1.361611 0.000000 4 O 3.244495 2.253566 1.191433 0.000000 5 H 1.091715 2.078217 2.722360 3.282255 0.000000 6 H 1.086906 2.031087 3.239564 4.138118 1.784698 7 H 1.095341 2.096858 2.592315 3.613123 1.789300 8 H 2.721865 2.059336 1.104983 2.022310 3.256559 6 7 8 6 H 0.000000 7 H 1.780648 0.000000 8 H 3.609676 2.498891 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.3994507 4.9849958 4.8881167 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9473592801 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000514 -0.001292 -0.000941 Rot= 0.999999 0.000667 0.000334 0.000856 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124963800 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002697757 -0.003727703 -0.001325425 2 8 -0.000907563 0.006087646 0.001744062 3 6 -0.007903599 -0.003879056 -0.000067106 4 8 0.006113975 0.001518115 -0.000331304 5 1 0.000000576 0.000000788 0.000000180 6 1 -0.000001833 0.000000391 -0.000000814 7 1 -0.000000363 0.000001475 0.000000077 8 1 0.000001051 -0.000001657 -0.000019671 ------------------------------------------------------------------- Cartesian Forces: Max 0.007903599 RMS 0.002747493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007615690 RMS 0.001976633 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 249 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.86D-06 DEPred=-3.85D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.83D-02 DXNew= 8.4853D-01 5.4981D-02 Trust test= 1.00D+00 RLast= 1.83D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03536 0.09864 0.10446 0.15393 Eigenvalues --- 0.15966 0.16679 0.19311 0.23885 0.28240 Eigenvalues --- 0.33545 0.34708 0.34808 0.35057 0.36609 Eigenvalues --- 0.40265 0.922341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97832462D-03 Quartic linear search produced a step of 0.00212. Iteration 1 RMS(Cart)= 0.00005123 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71182 0.00000 0.00000 -0.00000 -0.00000 2.71181 R2 2.06304 -0.00000 0.00000 -0.00000 -0.00000 2.06304 R3 2.05395 0.00000 -0.00000 0.00000 0.00000 2.05396 R4 2.06989 -0.00000 -0.00000 -0.00000 -0.00000 2.06989 R5 2.57307 0.00000 0.00000 -0.00000 -0.00000 2.57307 R6 2.25148 0.00001 -0.00000 0.00001 0.00000 2.25149 R7 2.08812 -0.00000 -0.00000 0.00000 0.00000 2.08812 A1 1.91857 -0.00000 0.00000 -0.00001 -0.00001 1.91856 A2 1.85833 0.00000 -0.00000 0.00001 0.00001 1.85833 A3 1.94111 0.00000 -0.00000 0.00000 0.00000 1.94111 A4 1.91998 -0.00000 -0.00000 -0.00001 -0.00001 1.91998 A5 1.91631 0.00000 0.00000 0.00000 0.00000 1.91631 A6 1.90880 0.00000 -0.00000 0.00000 0.00000 1.90880 A7 2.00063 0.00001 -0.00000 0.00007 0.00007 2.00070 A8 2.16077 0.00001 0.00000 -0.00002 -0.00002 2.16075 A9 1.96866 -0.00003 0.00000 -0.00013 -0.00012 1.96854 A10 2.15365 0.00007 -0.00000 0.00014 0.00014 2.15379 D1 1.24531 0.00000 -0.00001 -0.00004 -0.00005 1.24526 D2 -2.95877 -0.00000 -0.00001 -0.00005 -0.00006 -2.95883 D3 -0.88075 0.00000 -0.00001 -0.00004 -0.00005 -0.88081 D4 -1.95477 -0.00762 0.00000 0.00000 0.00000 -1.95477 D5 1.17193 -0.00418 0.00002 0.00002 0.00004 1.17196 D6 3.12514 0.00379 0.00002 0.00002 0.00004 3.12518 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000125 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-5.502612D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3616 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.105 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.9258 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.4742 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2174 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0068 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7963 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3661 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6277 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.803 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7962 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.395 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 71.351 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -169.5252 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -50.4635 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -112.0 -DE/DX = -0.0076 ! ! D5 D(1,2,3,8) 67.1464 -DE/DX = -0.0042 ! ! D6 D(2,3,4,8) 179.0575 -DE/DX = 0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414268 RMS(Int)= 0.00216721 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00216716 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216716 Iteration 1 RMS(Cart)= 0.00146931 RMS(Int)= 0.00076841 Iteration 2 RMS(Cart)= 0.00052106 RMS(Int)= 0.00085180 Iteration 3 RMS(Cart)= 0.00018476 RMS(Int)= 0.00091563 Iteration 4 RMS(Cart)= 0.00006551 RMS(Int)= 0.00094156 Iteration 5 RMS(Cart)= 0.00002323 RMS(Int)= 0.00095113 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095456 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095579 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095622 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088659 -0.072402 0.074861 2 8 0 1.227408 0.517311 0.718911 3 6 0 1.383594 0.169179 2.025967 4 8 0 1.232902 0.923928 2.935459 5 1 0 -0.829355 0.380368 0.454453 6 1 0 0.193753 0.134314 -0.987020 7 1 0 0.060799 -1.155914 0.232957 8 1 0 1.643535 -0.896784 2.156912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435030 0.000000 3 C 2.354152 1.361611 0.000000 4 O 3.238053 2.253542 1.191440 0.000000 5 H 1.091715 2.078213 2.722389 3.271659 0.000000 6 H 1.086907 2.031091 3.239602 4.133904 1.784695 7 H 1.095340 2.096858 2.592401 3.605980 1.789302 8 H 2.726203 2.059289 1.104986 2.022313 3.262617 6 7 8 6 H 0.000000 7 H 1.780649 0.000000 8 H 3.612387 2.504756 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.1548983 4.9995816 4.8960906 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9675655919 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002371 -0.002400 -0.004603 Rot= 1.000000 -0.000205 0.000857 -0.000390 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124756999 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002608499 -0.003662877 -0.001262933 2 8 -0.000515011 0.006092151 0.001484143 3 6 -0.008859560 -0.004161229 0.000014234 4 8 0.006376955 0.001617821 -0.000244361 5 1 -0.000009755 -0.000007074 0.000022349 6 1 0.000009529 0.000006929 0.000000463 7 1 0.000009497 0.000001624 -0.000006876 8 1 0.000379846 0.000112654 -0.000007020 ------------------------------------------------------------------- Cartesian Forces: Max 0.008859560 RMS 0.002891846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007679182 RMS 0.001996512 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 250 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03536 0.09864 0.10446 0.15392 Eigenvalues --- 0.15965 0.16678 0.19311 0.23885 0.28240 Eigenvalues --- 0.33545 0.34708 0.34808 0.35057 0.36609 Eigenvalues --- 0.40265 0.922341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.87682736D-06 EMin= 1.97832969D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00332913 RMS(Int)= 0.00000973 Iteration 2 RMS(Cart)= 0.00001040 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000507 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71181 -0.00001 0.00000 0.00016 0.00016 2.71197 R2 2.06304 0.00001 0.00000 0.00004 0.00004 2.06308 R3 2.05396 0.00000 0.00000 -0.00001 -0.00001 2.05395 R4 2.06989 -0.00000 0.00000 -0.00002 -0.00002 2.06988 R5 2.57307 0.00015 0.00000 0.00060 0.00060 2.57367 R6 2.25150 0.00003 0.00000 -0.00006 -0.00006 2.25143 R7 2.08812 -0.00002 0.00000 -0.00012 -0.00012 2.08800 A1 1.91856 0.00000 0.00000 0.00034 0.00034 1.91890 A2 1.85833 -0.00001 0.00000 -0.00035 -0.00035 1.85798 A3 1.94111 -0.00001 0.00000 -0.00006 -0.00006 1.94105 A4 1.91998 0.00002 0.00000 -0.00004 -0.00004 1.91994 A5 1.91631 0.00000 0.00000 0.00012 0.00012 1.91643 A6 1.90880 0.00000 0.00000 -0.00002 -0.00002 1.90878 A7 2.00070 -0.00009 0.00000 -0.00018 -0.00018 2.00051 A8 2.16072 0.00012 0.00000 0.00025 0.00024 2.16096 A9 1.96859 -0.00006 0.00000 0.00007 0.00006 1.96865 A10 2.15364 0.00002 0.00000 -0.00012 -0.00014 2.15350 D1 1.24526 -0.00003 0.00000 -0.00666 -0.00666 1.23860 D2 -2.95883 -0.00001 0.00000 -0.00672 -0.00672 -2.96556 D3 -0.88081 -0.00002 0.00000 -0.00700 -0.00700 -0.88781 D4 -1.93732 -0.00768 0.00000 0.00000 0.00000 -1.93732 D5 1.18155 -0.00388 0.00000 0.00958 0.00958 1.19113 D6 3.11650 0.00420 0.00000 0.01058 0.01058 3.12708 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.006951 0.001800 NO RMS Displacement 0.003332 0.001200 NO Predicted change in Energy=-3.930828D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088408 -0.072669 0.074262 2 8 0 1.228819 0.513963 0.718374 3 6 0 1.381557 0.168417 2.026852 4 8 0 1.232778 0.925891 2.934348 5 1 0 -0.828752 0.380022 0.456066 6 1 0 0.192627 0.136963 -0.987128 7 1 0 0.059660 -1.156595 0.229278 8 1 0 1.646200 -0.895992 2.160447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435115 0.000000 3 C 2.354350 1.361927 0.000000 4 O 3.238333 2.253939 1.191407 0.000000 5 H 1.091735 2.078544 2.719855 3.269520 0.000000 6 H 1.086902 2.030901 3.240158 4.133074 1.784686 7 H 1.095332 2.096881 2.595061 3.609758 1.789385 8 H 2.730704 2.059552 1.104921 2.022151 3.264738 6 7 8 6 H 0.000000 7 H 1.780623 0.000000 8 H 3.617610 2.512854 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 31.1461947 4.9984914 4.8946784 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9552362595 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000471 -0.001322 -0.000905 Rot= 0.999999 0.000677 0.000330 0.000873 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124760940 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002588165 -0.003641744 -0.001268543 2 8 -0.000843932 0.005965745 0.001679629 3 6 -0.007663132 -0.003849270 -0.000095981 4 8 0.005919428 0.001524132 -0.000295054 5 1 0.000000677 0.000000827 0.000000289 6 1 -0.000001960 0.000000413 -0.000000908 7 1 -0.000000363 0.000001585 0.000000022 8 1 0.000001117 -0.000001687 -0.000019454 ------------------------------------------------------------------- Cartesian Forces: Max 0.007663132 RMS 0.002674675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007386937 RMS 0.001917237 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 250 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.94D-06 DEPred=-3.93D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 8.4853D-01 5.5561D-02 Trust test= 1.00D+00 RLast= 1.85D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03518 0.09863 0.10447 0.15394 Eigenvalues --- 0.15966 0.16678 0.19312 0.23904 0.28262 Eigenvalues --- 0.33543 0.34708 0.34808 0.35055 0.36624 Eigenvalues --- 0.40260 0.922241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97885020D-03 Quartic linear search produced a step of 0.00234. Iteration 1 RMS(Cart)= 0.00006306 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71197 0.00000 0.00000 -0.00000 -0.00000 2.71197 R2 2.06308 -0.00000 0.00000 -0.00000 -0.00000 2.06308 R3 2.05395 0.00000 -0.00000 0.00000 0.00000 2.05395 R4 2.06988 -0.00000 -0.00000 -0.00000 -0.00000 2.06987 R5 2.57367 0.00000 0.00000 -0.00000 -0.00000 2.57367 R6 2.25143 0.00001 -0.00000 0.00001 0.00001 2.25144 R7 2.08800 -0.00000 -0.00000 0.00000 0.00000 2.08800 A1 1.91890 -0.00000 0.00000 -0.00001 -0.00001 1.91889 A2 1.85798 0.00000 -0.00000 0.00001 0.00001 1.85798 A3 1.94105 0.00000 -0.00000 0.00000 0.00000 1.94105 A4 1.91994 -0.00000 -0.00000 -0.00001 -0.00001 1.91993 A5 1.91643 0.00000 0.00000 0.00000 0.00001 1.91643 A6 1.90878 0.00000 -0.00000 0.00000 0.00000 1.90878 A7 2.00051 0.00002 -0.00000 0.00007 0.00007 2.00058 A8 2.16096 0.00001 0.00000 -0.00002 -0.00002 2.16094 A9 1.96865 -0.00003 0.00000 -0.00012 -0.00012 1.96853 A10 2.15350 0.00007 -0.00000 0.00014 0.00014 2.15364 D1 1.23860 0.00000 -0.00002 -0.00008 -0.00010 1.23850 D2 -2.96556 -0.00000 -0.00002 -0.00009 -0.00011 -2.96566 D3 -0.88781 0.00000 -0.00002 -0.00008 -0.00010 -0.88791 D4 -1.93732 -0.00739 0.00000 0.00000 0.00000 -1.93732 D5 1.19113 -0.00406 0.00002 0.00001 0.00003 1.19116 D6 3.12708 0.00368 0.00002 0.00001 0.00004 3.12711 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000157 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-5.986584D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4351 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3619 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.945 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.4544 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2139 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0044 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8033 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3648 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.621 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8137 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7954 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3864 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 70.9663 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -169.9138 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -50.8677 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -111.0 -DE/DX = -0.0074 ! ! D5 D(1,2,3,8) 68.2467 -DE/DX = -0.0041 ! ! D6 D(2,3,4,8) 179.1683 -DE/DX = 0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414282 RMS(Int)= 0.00216716 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00216711 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216711 Iteration 1 RMS(Cart)= 0.00146929 RMS(Int)= 0.00076836 Iteration 2 RMS(Cart)= 0.00052103 RMS(Int)= 0.00085175 Iteration 3 RMS(Cart)= 0.00018475 RMS(Int)= 0.00091557 Iteration 4 RMS(Cart)= 0.00006550 RMS(Int)= 0.00094150 Iteration 5 RMS(Cart)= 0.00002323 RMS(Int)= 0.00095106 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095449 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095572 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095615 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.088186 -0.072003 0.074866 2 8 0 1.231397 0.511490 0.716862 3 6 0 1.384129 0.167781 2.025823 4 8 0 1.222368 0.923172 2.932843 5 1 0 -0.826907 0.384761 0.456778 6 1 0 0.192144 0.135414 -0.986986 7 1 0 0.055556 -1.155545 0.231779 8 1 0 1.654426 -0.895069 2.160534 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435115 0.000000 3 C 2.354399 1.361926 0.000000 4 O 3.231838 2.253916 1.191414 0.000000 5 H 1.091735 2.078538 2.719865 3.258882 0.000000 6 H 1.086904 2.030906 3.240200 4.128799 1.784683 7 H 1.095331 2.096882 2.595167 3.602536 1.789388 8 H 2.735060 2.059502 1.104924 2.022161 3.270743 6 7 8 6 H 0.000000 7 H 1.780624 0.000000 8 H 3.620365 2.518795 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.9046449 5.0135861 4.9023832 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9757264320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002352 -0.002424 -0.004612 Rot= 1.000000 -0.000211 0.000853 -0.000395 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124560458 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002492881 -0.003569653 -0.001205861 2 8 -0.000447501 0.005957248 0.001423336 3 6 -0.008613549 -0.004132475 -0.000019877 4 8 0.006176019 0.001623739 -0.000207220 5 1 -0.000010179 -0.000007635 0.000021372 6 1 0.000009721 0.000007192 0.000000704 7 1 0.000010536 0.000003013 -0.000006630 8 1 0.000382073 0.000118570 -0.000005824 ------------------------------------------------------------------- Cartesian Forces: Max 0.008613549 RMS 0.002816474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007441016 RMS 0.001934817 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 251 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03519 0.09863 0.10447 0.15393 Eigenvalues --- 0.15965 0.16678 0.19312 0.23904 0.28262 Eigenvalues --- 0.33543 0.34708 0.34808 0.35055 0.36624 Eigenvalues --- 0.40260 0.922241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.03930625D-06 EMin= 1.97885445D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00338827 RMS(Int)= 0.00001006 Iteration 2 RMS(Cart)= 0.00001063 RMS(Int)= 0.00000521 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000521 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71197 -0.00001 0.00000 0.00016 0.00016 2.71214 R2 2.06308 0.00001 0.00000 0.00004 0.00004 2.06312 R3 2.05395 0.00000 0.00000 -0.00001 -0.00001 2.05394 R4 2.06987 -0.00000 0.00000 -0.00002 -0.00002 2.06985 R5 2.57367 0.00015 0.00000 0.00058 0.00058 2.57425 R6 2.25145 0.00003 0.00000 -0.00006 -0.00006 2.25139 R7 2.08800 -0.00002 0.00000 -0.00013 -0.00013 2.08787 A1 1.91889 0.00000 0.00000 0.00035 0.00035 1.91924 A2 1.85798 -0.00002 0.00000 -0.00035 -0.00035 1.85763 A3 1.94105 -0.00001 0.00000 -0.00008 -0.00008 1.94097 A4 1.91993 0.00002 0.00000 -0.00004 -0.00004 1.91989 A5 1.91643 0.00000 0.00000 0.00012 0.00012 1.91656 A6 1.90878 0.00000 0.00000 -0.00002 -0.00002 1.90876 A7 2.00058 -0.00009 0.00000 -0.00010 -0.00010 2.00048 A8 2.16091 0.00012 0.00000 0.00025 0.00023 2.16114 A9 1.96857 -0.00006 0.00000 0.00007 0.00006 1.96863 A10 2.15350 0.00001 0.00000 -0.00013 -0.00014 2.15336 D1 1.23850 -0.00003 0.00000 -0.00666 -0.00666 1.23184 D2 -2.96566 -0.00001 0.00000 -0.00673 -0.00673 -2.97239 D3 -0.88791 -0.00002 0.00000 -0.00701 -0.00701 -0.89492 D4 -1.91986 -0.00744 0.00000 0.00000 0.00000 -1.91986 D5 1.20075 -0.00374 0.00000 0.00971 0.00971 1.21046 D6 3.11843 0.00408 0.00000 0.01073 0.01073 3.12916 Item Value Threshold Converged? Maximum Force 0.000383 0.000450 YES RMS Force 0.000120 0.000300 YES Maximum Displacement 0.007085 0.001800 NO RMS Displacement 0.003391 0.001200 NO Predicted change in Energy=-4.012273D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087898 -0.072278 0.074245 2 8 0 1.232748 0.508062 0.716372 3 6 0 1.382096 0.166982 2.026732 4 8 0 1.222291 0.925162 2.931730 5 1 0 -0.826343 0.384404 0.458344 6 1 0 0.191047 0.138110 -0.987097 7 1 0 0.054346 -1.156229 0.228030 8 1 0 1.657212 -0.894213 2.164144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435201 0.000000 3 C 2.354655 1.362235 0.000000 4 O 3.232175 2.254306 1.191384 0.000000 5 H 1.091755 2.078876 2.717410 3.256833 0.000000 6 H 1.086899 2.030717 3.240770 4.127968 1.784669 7 H 1.095319 2.096895 2.597910 3.606421 1.789472 8 H 2.739708 2.059754 1.104856 2.021996 3.273020 6 7 8 6 H 0.000000 7 H 1.780599 0.000000 8 H 3.625692 2.527126 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.8977649 5.0123908 4.9007878 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9629736673 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000421 -0.001345 -0.000865 Rot= 0.999999 0.000684 0.000326 0.000887 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124564481 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002474802 -0.003546510 -0.001209999 2 8 -0.000781054 0.005827607 0.001612135 3 6 -0.007405832 -0.003806037 -0.000121614 4 8 0.005712603 0.001523646 -0.000260632 5 1 0.000000792 0.000000869 0.000000413 6 1 -0.000002093 0.000000443 -0.000001019 7 1 -0.000000367 0.000001710 -0.000000061 8 1 0.000001150 -0.000001727 -0.000019223 ------------------------------------------------------------------- Cartesian Forces: Max 0.007405832 RMS 0.002595727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007142763 RMS 0.001853841 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 251 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.02D-06 DEPred=-4.01D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-02 DXNew= 8.4853D-01 5.6036D-02 Trust test= 1.00D+00 RLast= 1.87D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03503 0.09862 0.10448 0.15395 Eigenvalues --- 0.15966 0.16678 0.19312 0.23922 0.28284 Eigenvalues --- 0.33542 0.34707 0.34808 0.35054 0.36639 Eigenvalues --- 0.40256 0.922141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97826044D-03 Quartic linear search produced a step of 0.00254. Iteration 1 RMS(Cart)= 0.00008516 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71214 0.00000 0.00000 -0.00000 -0.00000 2.71214 R2 2.06312 -0.00000 0.00000 -0.00000 -0.00000 2.06312 R3 2.05394 0.00000 -0.00000 0.00000 0.00000 2.05394 R4 2.06985 -0.00000 -0.00000 -0.00000 -0.00000 2.06985 R5 2.57425 0.00000 0.00000 -0.00001 -0.00000 2.57425 R6 2.25139 0.00001 -0.00000 0.00001 0.00001 2.25139 R7 2.08787 -0.00000 -0.00000 0.00000 0.00000 2.08788 A1 1.91924 -0.00000 0.00000 -0.00001 -0.00001 1.91924 A2 1.85763 0.00000 -0.00000 0.00001 0.00001 1.85764 A3 1.94097 0.00000 -0.00000 0.00000 0.00000 1.94098 A4 1.91989 -0.00000 -0.00000 -0.00001 -0.00001 1.91988 A5 1.91656 0.00000 0.00000 0.00001 0.00001 1.91656 A6 1.90876 -0.00000 -0.00000 0.00000 0.00000 1.90876 A7 2.00048 0.00002 -0.00000 0.00007 0.00007 2.00055 A8 2.16114 0.00000 0.00000 -0.00002 -0.00002 2.16112 A9 1.96863 -0.00003 0.00000 -0.00012 -0.00012 1.96851 A10 2.15336 0.00006 -0.00000 0.00014 0.00014 2.15350 D1 1.23184 -0.00000 -0.00002 -0.00013 -0.00015 1.23168 D2 -2.97239 -0.00000 -0.00002 -0.00015 -0.00016 -2.97255 D3 -0.89492 0.00000 -0.00002 -0.00014 -0.00016 -0.89507 D4 -1.91986 -0.00714 0.00000 0.00000 0.00000 -1.91986 D5 1.21046 -0.00392 0.00002 0.00001 0.00003 1.21050 D6 3.12916 0.00355 0.00003 0.00001 0.00003 3.12919 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000199 0.001800 YES RMS Displacement 0.000085 0.001200 YES Predicted change in Energy=-6.634023D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4352 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3622 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1049 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.9646 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.4344 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2097 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0017 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8106 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3638 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6191 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8243 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7942 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3782 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 70.579 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -170.3054 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -51.275 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -110.0 -DE/DX = -0.0071 ! ! D5 D(1,2,3,8) 69.3545 -DE/DX = -0.0039 ! ! D6 D(2,3,4,8) 179.2874 -DE/DX = 0.0036 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414289 RMS(Int)= 0.00216711 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00216706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216706 Iteration 1 RMS(Cart)= 0.00146925 RMS(Int)= 0.00076831 Iteration 2 RMS(Cart)= 0.00052100 RMS(Int)= 0.00085169 Iteration 3 RMS(Cart)= 0.00018473 RMS(Int)= 0.00091551 Iteration 4 RMS(Cart)= 0.00006550 RMS(Int)= 0.00094143 Iteration 5 RMS(Cart)= 0.00002322 RMS(Int)= 0.00095099 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095443 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095565 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095609 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087684 -0.071614 0.074848 2 8 0 1.235313 0.505557 0.714867 3 6 0 1.384653 0.166358 2.025713 4 8 0 1.211912 0.922369 2.930157 5 1 0 -0.824471 0.389124 0.459066 6 1 0 0.190562 0.136590 -0.986952 7 1 0 0.050253 -1.155168 0.230508 8 1 0 1.665391 -0.893215 2.164293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435201 0.000000 3 C 2.354704 1.362232 0.000000 4 O 3.225629 2.254283 1.191391 0.000000 5 H 1.091755 2.078870 2.717395 3.246151 0.000000 6 H 1.086901 2.030721 3.240816 4.123633 1.784666 7 H 1.095317 2.096897 2.598041 3.599128 1.789474 8 H 2.744079 2.059701 1.104859 2.022013 3.278964 6 7 8 6 H 0.000000 7 H 1.780599 0.000000 8 H 3.628494 2.533144 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6592394 5.0279410 4.9082715 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9837474414 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.05D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002334 -0.002450 -0.004620 Rot= 1.000000 -0.000216 0.000849 -0.000398 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124370734 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002373576 -0.003466926 -0.001147376 2 8 -0.000380975 0.005805787 0.001359826 3 6 -0.008350712 -0.004089994 -0.000050794 4 8 0.005962956 0.001622928 -0.000171970 5 1 -0.000010583 -0.000008211 0.000020359 6 1 0.000009891 0.000007433 0.000000959 7 1 0.000011654 0.000004390 -0.000006295 8 1 0.000384192 0.000124593 -0.000004710 ------------------------------------------------------------------- Cartesian Forces: Max 0.008350712 RMS 0.002734965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007187509 RMS 0.001869163 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 252 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03503 0.09862 0.10448 0.15395 Eigenvalues --- 0.15965 0.16678 0.19312 0.23922 0.28284 Eigenvalues --- 0.33542 0.34707 0.34808 0.35054 0.36639 Eigenvalues --- 0.40256 0.922141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.20465337D-06 EMin= 1.97826428D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00346063 RMS(Int)= 0.00001043 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000536 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000536 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71214 -0.00001 0.00000 0.00017 0.00017 2.71230 R2 2.06312 0.00001 0.00000 0.00004 0.00004 2.06315 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05394 R4 2.06985 -0.00001 0.00000 -0.00003 -0.00003 2.06982 R5 2.57425 0.00015 0.00000 0.00057 0.00057 2.57481 R6 2.25140 0.00004 0.00000 -0.00005 -0.00005 2.25135 R7 2.08788 -0.00002 0.00000 -0.00013 -0.00013 2.08775 A1 1.91924 0.00001 0.00000 0.00036 0.00036 1.91959 A2 1.85764 -0.00002 0.00000 -0.00035 -0.00035 1.85728 A3 1.94098 -0.00001 0.00000 -0.00009 -0.00009 1.94089 A4 1.91988 0.00002 0.00000 -0.00005 -0.00005 1.91984 A5 1.91656 0.00000 0.00000 0.00013 0.00013 1.91669 A6 1.90876 0.00000 0.00000 -0.00001 -0.00001 1.90875 A7 2.00055 -0.00008 0.00000 -0.00002 -0.00002 2.00054 A8 2.16110 0.00012 0.00000 0.00024 0.00023 2.16133 A9 1.96855 -0.00006 0.00000 0.00007 0.00005 1.96860 A10 2.15337 -0.00000 0.00000 -0.00014 -0.00015 2.15322 D1 1.23168 -0.00003 0.00000 -0.00670 -0.00670 1.22498 D2 -2.97255 -0.00001 0.00000 -0.00677 -0.00677 -2.97933 D3 -0.89507 -0.00002 0.00000 -0.00705 -0.00705 -0.90213 D4 -1.90241 -0.00719 0.00000 0.00000 0.00000 -1.90241 D5 1.22008 -0.00360 0.00000 0.00984 0.00985 1.22993 D6 3.12051 0.00396 0.00000 0.01087 0.01087 3.13138 Item Value Threshold Converged? Maximum Force 0.000387 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007261 0.001800 NO RMS Displacement 0.003463 0.001200 NO Predicted change in Energy=-4.095209D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087362 -0.071900 0.074204 2 8 0 1.236612 0.502035 0.714422 3 6 0 1.382624 0.165525 2.026646 4 8 0 1.211892 0.924400 2.929035 5 1 0 -0.823940 0.388744 0.460602 6 1 0 0.189486 0.139350 -0.987063 7 1 0 0.048981 -1.155860 0.226666 8 1 0 1.668281 -0.892294 2.167989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435289 0.000000 3 C 2.355017 1.362532 0.000000 4 O 3.226026 2.254665 1.191363 0.000000 5 H 1.091773 2.079214 2.715004 3.244179 0.000000 6 H 1.086896 2.030533 3.241405 4.122795 1.784647 7 H 1.095302 2.096900 2.600883 3.603144 1.789559 8 H 2.748870 2.059939 1.104788 2.021846 3.281371 6 7 8 6 H 0.000000 7 H 1.780575 0.000000 8 H 3.633934 2.541719 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.6542216 5.0266331 4.9064927 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9705837586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000376 -0.001375 -0.000826 Rot= 0.999999 0.000695 0.000322 0.000905 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124374840 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002357601 -0.003441400 -0.001150000 2 8 -0.000718925 0.005672975 0.001541055 3 6 -0.007132187 -0.003748806 -0.000143747 4 8 0.005493816 0.001515993 -0.000228096 5 1 0.000000737 0.000000829 0.000000368 6 1 -0.000002085 0.000000428 -0.000000907 7 1 -0.000000285 0.000001689 0.000000085 8 1 0.000001328 -0.000001707 -0.000018757 ------------------------------------------------------------------- Cartesian Forces: Max 0.007132187 RMS 0.002510588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006883140 RMS 0.001786439 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 252 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.11D-06 DEPred=-4.10D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6636D-02 Trust test= 1.00D+00 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03486 0.09861 0.10450 0.15396 Eigenvalues --- 0.15966 0.16678 0.19313 0.23939 0.28304 Eigenvalues --- 0.33540 0.34707 0.34808 0.35052 0.36653 Eigenvalues --- 0.40253 0.922031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97834747D-03 Quartic linear search produced a step of 0.00273. Iteration 1 RMS(Cart)= 0.00007016 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71230 0.00000 0.00000 -0.00000 -0.00000 2.71230 R2 2.06315 -0.00000 0.00000 -0.00000 -0.00000 2.06315 R3 2.05394 0.00000 -0.00000 0.00000 0.00000 2.05394 R4 2.06982 -0.00000 -0.00000 -0.00000 -0.00000 2.06982 R5 2.57481 0.00000 0.00000 -0.00001 -0.00000 2.57481 R6 2.25135 0.00001 -0.00000 0.00001 0.00001 2.25136 R7 2.08775 -0.00000 -0.00000 0.00000 0.00000 2.08775 A1 1.91959 -0.00000 0.00000 -0.00001 -0.00001 1.91959 A2 1.85728 0.00000 -0.00000 0.00001 0.00001 1.85729 A3 1.94089 0.00000 -0.00000 0.00000 0.00000 1.94089 A4 1.91984 -0.00000 -0.00000 -0.00001 -0.00001 1.91983 A5 1.91669 0.00000 0.00000 0.00001 0.00001 1.91670 A6 1.90875 0.00000 -0.00000 0.00000 0.00000 1.90875 A7 2.00054 0.00002 -0.00000 0.00007 0.00007 2.00061 A8 2.16133 0.00000 0.00000 -0.00002 -0.00002 2.16131 A9 1.96860 -0.00003 0.00000 -0.00012 -0.00012 1.96848 A10 2.15322 0.00005 -0.00000 0.00014 0.00014 2.15336 D1 1.22498 0.00000 -0.00002 -0.00010 -0.00012 1.22486 D2 -2.97933 -0.00000 -0.00002 -0.00011 -0.00013 -2.97945 D3 -0.90213 0.00000 -0.00002 -0.00010 -0.00012 -0.90225 D4 -1.90241 -0.00688 0.00000 0.00000 0.00000 -1.90241 D5 1.22993 -0.00378 0.00003 0.00001 0.00004 1.22997 D6 3.13138 0.00343 0.00003 0.00001 0.00004 3.13142 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000170 0.001800 YES RMS Displacement 0.000070 0.001200 YES Predicted change in Energy=-6.219049D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4353 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3625 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1048 -DE/DX = 0.0 ! ! A1 A(2,1,5) 109.9846 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.4145 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.2048 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9984 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8184 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3632 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6222 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8348 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7925 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3704 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 70.1861 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -170.7029 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -51.6881 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -109.0 -DE/DX = -0.0069 ! ! D5 D(1,2,3,8) 70.4698 -DE/DX = -0.0038 ! ! D6 D(2,3,4,8) 179.4147 -DE/DX = 0.0034 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414288 RMS(Int)= 0.00216707 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00216702 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216702 Iteration 1 RMS(Cart)= 0.00146919 RMS(Int)= 0.00076827 Iteration 2 RMS(Cart)= 0.00052095 RMS(Int)= 0.00085165 Iteration 3 RMS(Cart)= 0.00018471 RMS(Int)= 0.00091546 Iteration 4 RMS(Cart)= 0.00006549 RMS(Int)= 0.00094138 Iteration 5 RMS(Cart)= 0.00002322 RMS(Int)= 0.00095094 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095437 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095559 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095603 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.087148 -0.071229 0.074808 2 8 0 1.239143 0.499527 0.712930 3 6 0 1.385170 0.164907 2.025634 4 8 0 1.201532 0.921496 2.927419 5 1 0 -0.822055 0.393476 0.461289 6 1 0 0.189023 0.137814 -0.986921 7 1 0 0.044880 -1.154773 0.229176 8 1 0 1.676456 -0.891218 2.168165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435289 0.000000 3 C 2.355068 1.362529 0.000000 4 O 3.219432 2.254647 1.191371 0.000000 5 H 1.091774 2.079208 2.715007 3.233497 0.000000 6 H 1.086897 2.030537 3.241449 4.118420 1.784644 7 H 1.095300 2.096900 2.600999 3.595727 1.789561 8 H 2.753257 2.059884 1.104791 2.021869 3.287313 6 7 8 6 H 0.000000 7 H 1.780576 0.000000 8 H 3.636748 2.547780 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.4187269 5.0425883 4.9137907 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9916034248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002302 -0.002458 -0.004621 Rot= 1.000000 -0.000231 0.000842 -0.000410 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124188242 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002251087 -0.003355091 -0.001087446 2 8 -0.000315821 0.005637247 0.001294444 3 6 -0.008070810 -0.004033213 -0.000078594 4 8 0.005737690 0.001615456 -0.000138751 5 1 -0.000010749 -0.000008705 0.000019537 6 1 0.000009872 0.000007719 0.000000942 7 1 0.000012743 0.000005943 -0.000006185 8 1 0.000385987 0.000130644 -0.000003947 ------------------------------------------------------------------- Cartesian Forces: Max 0.008070810 RMS 0.002647235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006918677 RMS 0.001799550 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 253 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03487 0.09861 0.10450 0.15396 Eigenvalues --- 0.15966 0.16678 0.19313 0.23938 0.28304 Eigenvalues --- 0.33540 0.34707 0.34808 0.35052 0.36653 Eigenvalues --- 0.40253 0.922031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.37268052D-06 EMin= 1.97835065D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00355620 RMS(Int)= 0.00001084 Iteration 2 RMS(Cart)= 0.00001136 RMS(Int)= 0.00000550 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000550 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71230 -0.00001 0.00000 0.00017 0.00017 2.71247 R2 2.06315 0.00001 0.00000 0.00003 0.00003 2.06319 R3 2.05394 0.00000 0.00000 -0.00001 -0.00001 2.05393 R4 2.06982 -0.00001 0.00000 -0.00004 -0.00004 2.06978 R5 2.57481 0.00014 0.00000 0.00055 0.00055 2.57535 R6 2.25136 0.00004 0.00000 -0.00005 -0.00005 2.25132 R7 2.08775 -0.00002 0.00000 -0.00014 -0.00014 2.08762 A1 1.91959 0.00001 0.00000 0.00036 0.00036 1.91995 A2 1.85729 -0.00002 0.00000 -0.00035 -0.00035 1.85693 A3 1.94089 -0.00001 0.00000 -0.00010 -0.00010 1.94079 A4 1.91983 0.00002 0.00000 -0.00006 -0.00006 1.91977 A5 1.91670 0.00000 0.00000 0.00014 0.00014 1.91684 A6 1.90875 0.00000 0.00000 -0.00001 -0.00001 1.90874 A7 2.00061 -0.00007 0.00000 0.00007 0.00007 2.00068 A8 2.16129 0.00012 0.00000 0.00024 0.00022 2.16151 A9 1.96852 -0.00005 0.00000 0.00006 0.00004 1.96856 A10 2.15325 -0.00001 0.00000 -0.00014 -0.00015 2.15309 D1 1.22486 -0.00003 0.00000 -0.00681 -0.00681 1.21805 D2 -2.97945 -0.00001 0.00000 -0.00689 -0.00689 -2.98635 D3 -0.90225 -0.00002 0.00000 -0.00717 -0.00717 -0.90942 D4 -1.88496 -0.00692 0.00000 0.00000 0.00000 -1.88496 D5 1.23955 -0.00345 0.00000 0.00997 0.00997 1.24953 D6 3.12273 0.00383 0.00000 0.01101 0.01101 3.13374 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007516 0.001800 NO RMS Displacement 0.003559 0.001200 NO Predicted change in Energy=-4.179563D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086798 -0.071534 0.074138 2 8 0 1.240402 0.495890 0.712527 3 6 0 1.383143 0.164042 2.026595 4 8 0 1.201580 0.923597 2.926272 5 1 0 -0.821547 0.393049 0.462829 6 1 0 0.187950 0.140672 -0.987028 7 1 0 0.043559 -1.155485 0.225198 8 1 0 1.679413 -0.890231 2.171970 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435379 0.000000 3 C 2.355440 1.362818 0.000000 4 O 3.219890 2.255018 1.191346 0.000000 5 H 1.091791 2.079557 2.712649 3.231575 0.000000 6 H 1.086893 2.030350 3.242061 4.117564 1.784619 7 H 1.095280 2.096893 2.603971 3.599915 1.789646 8 H 2.758186 2.060106 1.104718 2.021699 3.289798 6 7 8 6 H 0.000000 7 H 1.780552 0.000000 8 H 3.642320 2.556619 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.4156034 5.0411624 4.9118309 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9780558125 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000340 -0.001417 -0.000789 Rot= 0.999999 0.000712 0.000319 0.000929 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124192434 A.U. after 8 cycles NFock= 8 Conv=0.46D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002236935 -0.003326492 -0.001088657 2 8 -0.000657861 0.005501397 0.001466841 3 6 -0.006842209 -0.003677018 -0.000162352 4 8 0.005263147 0.001501017 -0.000197561 5 1 0.000000624 0.000000763 0.000000262 6 1 -0.000002032 0.000000390 -0.000000710 7 1 -0.000000160 0.000001598 0.000000334 8 1 0.000001556 -0.000001655 -0.000018156 ------------------------------------------------------------------- Cartesian Forces: Max 0.006842209 RMS 0.002419195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006608090 RMS 0.001715037 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 253 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.19D-06 DEPred=-4.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7458D-02 Trust test= 1.00D+00 RLast= 1.92D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03467 0.09861 0.10451 0.15398 Eigenvalues --- 0.15966 0.16678 0.19313 0.23955 0.28323 Eigenvalues --- 0.33538 0.34707 0.34808 0.35051 0.36665 Eigenvalues --- 0.40249 0.921921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97984898D-03 Quartic linear search produced a step of 0.00292. Iteration 1 RMS(Cart)= 0.00005018 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71247 0.00000 0.00000 -0.00000 -0.00000 2.71247 R2 2.06319 -0.00000 0.00000 -0.00000 -0.00000 2.06319 R3 2.05393 0.00000 -0.00000 0.00000 0.00000 2.05393 R4 2.06978 -0.00000 -0.00000 -0.00000 -0.00000 2.06978 R5 2.57535 0.00000 0.00000 -0.00000 -0.00000 2.57535 R6 2.25132 0.00001 -0.00000 0.00001 0.00001 2.25132 R7 2.08762 -0.00000 -0.00000 0.00000 0.00000 2.08762 A1 1.91995 -0.00000 0.00000 -0.00001 -0.00001 1.91994 A2 1.85693 0.00000 -0.00000 0.00001 0.00001 1.85694 A3 1.94079 -0.00000 -0.00000 -0.00000 -0.00000 1.94079 A4 1.91977 -0.00000 -0.00000 -0.00000 -0.00000 1.91977 A5 1.91684 0.00000 0.00000 0.00000 0.00000 1.91684 A6 1.90874 0.00000 -0.00000 0.00000 0.00000 1.90874 A7 2.00068 0.00002 0.00000 0.00007 0.00007 2.00075 A8 2.16151 0.00000 0.00000 -0.00001 -0.00001 2.16150 A9 1.96856 -0.00002 0.00000 -0.00012 -0.00012 1.96844 A10 2.15309 0.00004 -0.00000 0.00013 0.00013 2.15322 D1 1.21805 0.00000 -0.00002 -0.00002 -0.00004 1.21800 D2 -2.98635 -0.00000 -0.00002 -0.00003 -0.00005 -2.98640 D3 -0.90942 0.00000 -0.00002 -0.00002 -0.00004 -0.90946 D4 -1.88496 -0.00661 0.00000 0.00000 0.00000 -1.88496 D5 1.24953 -0.00363 0.00003 0.00001 0.00004 1.24957 D6 3.13374 0.00329 0.00003 0.00001 0.00005 3.13379 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000110 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-5.735178D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4354 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3628 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1047 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.005 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.3944 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1992 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9948 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8267 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6304 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8454 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7902 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.363 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 69.789 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -171.1051 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -52.1058 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -108.0 -DE/DX = -0.0066 ! ! D5 D(1,2,3,8) 71.5926 -DE/DX = -0.0036 ! ! D6 D(2,3,4,8) 179.5504 -DE/DX = 0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414278 RMS(Int)= 0.00216703 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00216698 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216698 Iteration 1 RMS(Cart)= 0.00146910 RMS(Int)= 0.00076824 Iteration 2 RMS(Cart)= 0.00052091 RMS(Int)= 0.00085161 Iteration 3 RMS(Cart)= 0.00018468 RMS(Int)= 0.00091541 Iteration 4 RMS(Cart)= 0.00006548 RMS(Int)= 0.00094133 Iteration 5 RMS(Cart)= 0.00002321 RMS(Int)= 0.00095088 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095432 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095554 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095597 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086581 -0.070852 0.074744 2 8 0 1.242892 0.493391 0.711052 3 6 0 1.385678 0.163431 2.025589 4 8 0 1.191235 0.920565 2.924624 5 1 0 -0.819656 0.397805 0.463462 6 1 0 0.187520 0.139101 -0.986892 7 1 0 0.039444 -1.154365 0.227765 8 1 0 1.687603 -0.889075 2.172157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435378 0.000000 3 C 2.355491 1.362817 0.000000 4 O 3.213251 2.255005 1.191354 0.000000 5 H 1.091791 2.079553 2.712687 3.220913 0.000000 6 H 1.086894 2.030355 3.242100 4.113160 1.784617 7 H 1.095279 2.096890 2.604055 3.592353 1.789648 8 H 2.762589 2.060050 1.104722 2.021728 3.295762 6 7 8 6 H 0.000000 7 H 1.780553 0.000000 8 H 3.645131 2.562706 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.1831493 5.0574809 4.9189742 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9993019410 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002265 -0.002460 -0.004617 Rot= 1.000000 -0.000250 0.000836 -0.000426 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124013400 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002125451 -0.003233764 -0.001026206 2 8 -0.000252081 0.005451380 0.001226917 3 6 -0.007774275 -0.003961576 -0.000103137 4 8 0.005500518 0.001600799 -0.000107605 5 1 -0.000010802 -0.000009179 0.000018781 6 1 0.000009774 0.000008023 0.000000811 7 1 0.000013857 0.000007569 -0.000006149 8 1 0.000387558 0.000136747 -0.000003412 ------------------------------------------------------------------- Cartesian Forces: Max 0.007774275 RMS 0.002553250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006634559 RMS 0.001725995 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 254 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03468 0.09861 0.10451 0.15397 Eigenvalues --- 0.15966 0.16678 0.19313 0.23954 0.28323 Eigenvalues --- 0.33538 0.34707 0.34808 0.35051 0.36665 Eigenvalues --- 0.40249 0.921921000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.54300048D-06 EMin= 1.97985087D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00364191 RMS(Int)= 0.00001126 Iteration 2 RMS(Cart)= 0.00001176 RMS(Int)= 0.00000564 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000564 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71247 -0.00001 0.00000 0.00017 0.00017 2.71265 R2 2.06319 0.00001 0.00000 0.00003 0.00003 2.06322 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R4 2.06978 -0.00001 0.00000 -0.00005 -0.00005 2.06973 R5 2.57535 0.00013 0.00000 0.00052 0.00052 2.57587 R6 2.25133 0.00004 0.00000 -0.00004 -0.00004 2.25129 R7 2.08762 -0.00003 0.00000 -0.00014 -0.00014 2.08748 A1 1.91994 0.00001 0.00000 0.00037 0.00037 1.92031 A2 1.85694 -0.00002 0.00000 -0.00035 -0.00035 1.85659 A3 1.94079 -0.00002 0.00000 -0.00011 -0.00011 1.94068 A4 1.91977 0.00002 0.00000 -0.00007 -0.00007 1.91970 A5 1.91684 0.00000 0.00000 0.00015 0.00015 1.91699 A6 1.90874 0.00000 0.00000 0.00000 0.00000 1.90874 A7 2.00075 -0.00007 0.00000 0.00016 0.00016 2.00091 A8 2.16148 0.00011 0.00000 0.00024 0.00022 2.16170 A9 1.96848 -0.00005 0.00000 0.00005 0.00003 1.96851 A10 2.15313 -0.00002 0.00000 -0.00015 -0.00016 2.15297 D1 1.21800 -0.00003 0.00000 -0.00690 -0.00690 1.21111 D2 -2.98640 -0.00001 0.00000 -0.00698 -0.00698 -2.99338 D3 -0.90946 -0.00003 0.00000 -0.00726 -0.00726 -0.91672 D4 -1.86750 -0.00663 0.00000 0.00000 0.00000 -1.86750 D5 1.25916 -0.00329 0.00000 0.01010 0.01010 1.26926 D6 3.12511 0.00369 0.00000 0.01116 0.01116 3.13626 Item Value Threshold Converged? Maximum Force 0.000393 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.007736 0.001800 NO RMS Displacement 0.003644 0.001200 NO Predicted change in Energy=-4.265080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.086199 -0.071172 0.074049 2 8 0 1.244103 0.489646 0.710693 3 6 0 1.383653 0.162532 2.026576 4 8 0 1.191350 0.922722 2.923462 5 1 0 -0.819177 0.397340 0.464990 6 1 0 0.186459 0.142040 -0.986997 7 1 0 0.038067 -1.155091 0.223671 8 1 0 1.690641 -0.888019 2.176056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435470 0.000000 3 C 2.355922 1.363094 0.000000 4 O 3.213773 2.255367 1.191333 0.000000 5 H 1.091808 2.079907 2.710377 3.219056 0.000000 6 H 1.086890 2.030170 3.242732 4.112293 1.784586 7 H 1.095255 2.096872 2.607144 3.596698 1.789733 8 H 2.767653 2.060253 1.104646 2.021557 3.298345 6 7 8 6 H 0.000000 7 H 1.780530 0.000000 8 H 3.650820 2.571795 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 30.1819339 5.0559286 4.9168306 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9853633593 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000298 -0.001452 -0.000749 Rot= 0.999999 0.000727 0.000316 0.000951 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124017678 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002113397 -0.003202380 -0.001025898 2 8 -0.000598305 0.005312325 0.001390571 3 6 -0.006535619 -0.003590083 -0.000177621 4 8 0.005020510 0.001478911 -0.000169155 5 1 0.000000731 0.000000793 0.000000380 6 1 -0.000002139 0.000000415 -0.000000793 7 1 -0.000000139 0.000001697 0.000000274 8 1 0.000001564 -0.000001678 -0.000017758 ------------------------------------------------------------------- Cartesian Forces: Max 0.006535619 RMS 0.002321483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006317684 RMS 0.001639653 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 254 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.28D-06 DEPred=-4.27D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8193D-02 Trust test= 1.00D+00 RLast= 1.94D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03450 0.09860 0.10452 0.15399 Eigenvalues --- 0.15966 0.16678 0.19314 0.23970 0.28341 Eigenvalues --- 0.33536 0.34707 0.34808 0.35049 0.36677 Eigenvalues --- 0.40246 0.921811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98041826D-03 Quartic linear search produced a step of 0.00308. Iteration 1 RMS(Cart)= 0.00005923 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71265 0.00000 0.00000 -0.00000 -0.00000 2.71264 R2 2.06322 -0.00000 0.00000 -0.00000 -0.00000 2.06322 R3 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05393 R4 2.06973 -0.00000 -0.00000 -0.00000 -0.00000 2.06973 R5 2.57587 0.00000 0.00000 -0.00001 -0.00000 2.57587 R6 2.25129 0.00001 -0.00000 0.00001 0.00001 2.25130 R7 2.08748 -0.00000 -0.00000 0.00000 0.00000 2.08748 A1 1.92031 -0.00000 0.00000 -0.00001 -0.00001 1.92031 A2 1.85659 0.00000 -0.00000 0.00001 0.00001 1.85659 A3 1.94068 -0.00000 -0.00000 -0.00000 -0.00000 1.94067 A4 1.91970 -0.00000 -0.00000 -0.00001 -0.00001 1.91970 A5 1.91699 0.00000 0.00000 0.00000 0.00000 1.91699 A6 1.90874 0.00000 0.00000 0.00000 0.00000 1.90875 A7 2.00091 0.00002 0.00000 0.00007 0.00007 2.00098 A8 2.16170 0.00000 0.00000 -0.00001 -0.00001 2.16169 A9 1.96851 -0.00002 0.00000 -0.00012 -0.00012 1.96839 A10 2.15297 0.00003 -0.00000 0.00013 0.00013 2.15309 D1 1.21111 -0.00000 -0.00002 -0.00007 -0.00009 1.21102 D2 -2.99338 -0.00000 -0.00002 -0.00007 -0.00009 -2.99347 D3 -0.91672 0.00000 -0.00002 -0.00007 -0.00009 -0.91681 D4 -1.86750 -0.00632 0.00000 0.00000 0.00000 -1.86750 D5 1.26926 -0.00347 0.00003 0.00001 0.00004 1.26930 D6 3.13626 0.00314 0.00003 0.00001 0.00004 3.13631 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000143 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-6.152385D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4355 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0953 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3631 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.0258 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.3745 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1925 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9908 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8353 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.363 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6436 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8562 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7873 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3559 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 69.3913 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -171.5078 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -52.5241 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -107.0 -DE/DX = -0.0063 ! ! D5 D(1,2,3,8) 72.7233 -DE/DX = -0.0035 ! ! D6 D(2,3,4,8) 179.6946 -DE/DX = 0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414261 RMS(Int)= 0.00216700 Iteration 2 RMS(Cart)= 0.00001519 RMS(Int)= 0.00216695 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216695 Iteration 1 RMS(Cart)= 0.00146899 RMS(Int)= 0.00076821 Iteration 2 RMS(Cart)= 0.00052085 RMS(Int)= 0.00085157 Iteration 3 RMS(Cart)= 0.00018466 RMS(Int)= 0.00091537 Iteration 4 RMS(Cart)= 0.00006547 RMS(Int)= 0.00094129 Iteration 5 RMS(Cart)= 0.00002321 RMS(Int)= 0.00095084 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095427 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095550 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095593 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085990 -0.070491 0.074654 2 8 0 1.246576 0.487119 0.709226 3 6 0 1.386174 0.161932 2.025579 4 8 0 1.181039 0.919612 2.921755 5 1 0 -0.817260 0.402082 0.465627 6 1 0 0.186032 0.140491 -0.986859 7 1 0 0.033961 -1.153959 0.226222 8 1 0 1.698784 -0.886786 2.176296 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435470 0.000000 3 C 2.355973 1.363092 0.000000 4 O 3.207089 2.255356 1.191340 0.000000 5 H 1.091808 2.079902 2.710395 3.208364 0.000000 6 H 1.086891 2.030175 3.242774 4.107838 1.784584 7 H 1.095254 2.096870 2.607246 3.589064 1.789735 8 H 2.772065 2.060195 1.104649 2.021594 3.304247 6 7 8 6 H 0.000000 7 H 1.780532 0.000000 8 H 3.653666 2.577946 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.9525382 5.0725814 4.9238526 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0068758779 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.09D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002245 -0.002483 -0.004621 Rot= 1.000000 -0.000256 0.000831 -0.000431 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123846621 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001996481 -0.003101981 -0.000964050 2 8 -0.000189662 0.005248111 0.001156268 3 6 -0.007461991 -0.003874597 -0.000124063 4 8 0.005252024 0.001578036 -0.000078536 5 1 -0.000011066 -0.000009773 0.000017753 6 1 0.000009834 0.000008234 0.000000996 7 1 0.000015169 0.000008954 -0.000005681 8 1 0.000389211 0.000143016 -0.000002687 ------------------------------------------------------------------- Cartesian Forces: Max 0.007461991 RMS 0.002453021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006335228 RMS 0.001648533 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 255 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03450 0.09860 0.10452 0.15399 Eigenvalues --- 0.15966 0.16678 0.19314 0.23969 0.28341 Eigenvalues --- 0.33536 0.34707 0.34808 0.35049 0.36677 Eigenvalues --- 0.40246 0.921811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.71467609D-06 EMin= 1.98041913D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00369434 RMS(Int)= 0.00001163 Iteration 2 RMS(Cart)= 0.00001201 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71264 -0.00000 0.00000 0.00018 0.00018 2.71282 R2 2.06322 0.00001 0.00000 0.00003 0.00003 2.06325 R3 2.05393 0.00000 0.00000 -0.00001 -0.00001 2.05392 R4 2.06973 -0.00001 0.00000 -0.00005 -0.00005 2.06968 R5 2.57587 0.00013 0.00000 0.00050 0.00050 2.57637 R6 2.25131 0.00004 0.00000 -0.00003 -0.00003 2.25127 R7 2.08748 -0.00003 0.00000 -0.00015 -0.00015 2.08734 A1 1.92031 0.00001 0.00000 0.00038 0.00038 1.92068 A2 1.85659 -0.00002 0.00000 -0.00035 -0.00035 1.85624 A3 1.94067 -0.00002 0.00000 -0.00013 -0.00013 1.94054 A4 1.91970 0.00002 0.00000 -0.00007 -0.00007 1.91963 A5 1.91699 0.00000 0.00000 0.00015 0.00015 1.91714 A6 1.90875 0.00001 0.00000 0.00001 0.00001 1.90876 A7 2.00098 -0.00006 0.00000 0.00025 0.00025 2.00123 A8 2.16167 0.00011 0.00000 0.00024 0.00022 2.16189 A9 1.96842 -0.00005 0.00000 0.00004 0.00002 1.96844 A10 2.15302 -0.00003 0.00000 -0.00016 -0.00017 2.15285 D1 1.21102 -0.00003 0.00000 -0.00688 -0.00688 1.20414 D2 -2.99347 -0.00001 0.00000 -0.00696 -0.00696 -3.00043 D3 -0.91681 -0.00003 0.00000 -0.00724 -0.00724 -0.92405 D4 -1.85005 -0.00634 0.00000 0.00000 0.00000 -1.85005 D5 1.27889 -0.00312 0.00000 0.01024 0.01024 1.28913 D6 3.12762 0.00355 0.00000 0.01131 0.01131 3.13893 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.007837 0.001800 NO RMS Displacement 0.003697 0.001200 NO Predicted change in Energy=-4.351248D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085568 -0.070817 0.073936 2 8 0 1.247718 0.483299 0.708921 3 6 0 1.384156 0.160995 2.026589 4 8 0 1.181207 0.921783 2.920604 5 1 0 -0.816826 0.401613 0.467094 6 1 0 0.185012 0.143462 -0.986968 7 1 0 0.032511 -1.154681 0.222075 8 1 0 1.701951 -0.885654 2.180248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435563 0.000000 3 C 2.356464 1.363358 0.000000 4 O 3.207678 2.255712 1.191322 0.000000 5 H 1.091823 2.080263 2.708181 3.206622 0.000000 6 H 1.086887 2.029993 3.243422 4.106983 1.784549 7 H 1.095226 2.096836 2.610406 3.593503 1.789820 8 H 2.777265 2.060379 1.104572 2.021418 3.306991 6 7 8 6 H 0.000000 7 H 1.780510 0.000000 8 H 3.659432 2.587247 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.9532341 5.0708921 4.9215190 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9925148111 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000242 -0.001469 -0.000701 Rot= 0.999999 0.000731 0.000310 0.000965 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123850985 A.U. after 7 cycles NFock= 7 Conv=0.10D-07 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001987078 -0.003068831 -0.000961813 2 8 -0.000540317 0.005105525 0.001312145 3 6 -0.006212839 -0.003487510 -0.000189476 4 8 0.004766220 0.001449290 -0.000142900 5 1 0.000000977 0.000000871 0.000000636 6 1 -0.000002319 0.000000504 -0.000001074 7 1 -0.000000189 0.000001922 -0.000000017 8 1 0.000001390 -0.000001771 -0.000017501 ------------------------------------------------------------------- Cartesian Forces: Max 0.006212839 RMS 0.002217425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006012057 RMS 0.001560322 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 255 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.36D-06 DEPred=-4.35D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 8.4853D-01 5.8618D-02 Trust test= 1.00D+00 RLast= 1.95D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03437 0.09860 0.10454 0.15400 Eigenvalues --- 0.15966 0.16678 0.19315 0.23984 0.28358 Eigenvalues --- 0.33534 0.34707 0.34808 0.35048 0.36689 Eigenvalues --- 0.40244 0.921701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97831364D-03 Quartic linear search produced a step of 0.00322. Iteration 1 RMS(Cart)= 0.00011869 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71282 0.00000 0.00000 -0.00000 -0.00000 2.71282 R2 2.06325 -0.00000 0.00000 -0.00000 -0.00000 2.06325 R3 2.05392 0.00000 -0.00000 0.00000 0.00000 2.05392 R4 2.06968 -0.00000 -0.00000 -0.00001 -0.00001 2.06967 R5 2.57637 -0.00000 0.00000 -0.00001 -0.00001 2.57636 R6 2.25127 0.00001 -0.00000 0.00001 0.00001 2.25128 R7 2.08734 -0.00000 -0.00000 0.00000 0.00000 2.08734 A1 1.92068 -0.00000 0.00000 -0.00001 -0.00001 1.92067 A2 1.85624 0.00000 -0.00000 0.00001 0.00001 1.85625 A3 1.94054 0.00000 -0.00000 0.00001 0.00000 1.94055 A4 1.91963 -0.00000 -0.00000 -0.00001 -0.00001 1.91962 A5 1.91714 0.00000 0.00000 0.00001 0.00001 1.91715 A6 1.90876 -0.00000 0.00000 0.00000 0.00000 1.90876 A7 2.00123 0.00002 0.00000 0.00007 0.00007 2.00130 A8 2.16189 -0.00000 0.00000 -0.00001 -0.00001 2.16188 A9 1.96844 -0.00002 0.00000 -0.00011 -0.00011 1.96833 A10 2.15285 0.00003 -0.00000 0.00013 0.00013 2.15297 D1 1.20414 -0.00000 -0.00002 -0.00020 -0.00022 1.20392 D2 -3.00043 -0.00000 -0.00002 -0.00022 -0.00024 -3.00067 D3 -0.92405 0.00000 -0.00002 -0.00021 -0.00023 -0.92428 D4 -1.85005 -0.00601 0.00000 0.00000 0.00000 -1.85005 D5 1.28913 -0.00330 0.00003 -0.00000 0.00003 1.28916 D6 3.13893 0.00299 0.00004 -0.00000 0.00003 3.13896 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000284 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-7.792107D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4356 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3634 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1046 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.0471 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.3548 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1848 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9864 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8443 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3636 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6621 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8673 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7835 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.349 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 68.9921 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -171.9122 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -52.9441 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -106.0 -DE/DX = -0.006 ! ! D5 D(1,2,3,8) 73.8618 -DE/DX = -0.0033 ! ! D6 D(2,3,4,8) 179.8474 -DE/DX = 0.003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414236 RMS(Int)= 0.00216697 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00216692 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216692 Iteration 1 RMS(Cart)= 0.00146886 RMS(Int)= 0.00076818 Iteration 2 RMS(Cart)= 0.00052080 RMS(Int)= 0.00085155 Iteration 3 RMS(Cart)= 0.00018464 RMS(Int)= 0.00091534 Iteration 4 RMS(Cart)= 0.00006546 RMS(Int)= 0.00094125 Iteration 5 RMS(Cart)= 0.00002321 RMS(Int)= 0.00095081 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095424 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095546 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095590 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.085372 -0.070147 0.074539 2 8 0 1.250194 0.480714 0.707455 3 6 0 1.386660 0.160411 2.025603 4 8 0 1.170945 0.918633 2.918818 5 1 0 -0.814868 0.406306 0.467780 6 1 0 0.184562 0.141981 -0.986824 7 1 0 0.028430 -1.153552 0.224554 8 1 0 1.710002 -0.884347 2.180575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435563 0.000000 3 C 2.356514 1.363354 0.000000 4 O 3.200950 2.255700 1.191330 0.000000 5 H 1.091823 2.080255 2.708136 3.195860 0.000000 6 H 1.086889 2.029998 3.243470 4.102460 1.784545 7 H 1.095224 2.096838 2.610569 3.585855 1.789824 8 H 2.781679 2.060316 1.104575 2.021466 3.312767 6 7 8 6 H 0.000000 7 H 1.780511 0.000000 8 H 3.662340 2.593488 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.7269012 5.0878549 4.9284461 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0143226705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002238 -0.002523 -0.004630 Rot= 1.000000 -0.000253 0.000827 -0.000428 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123688314 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001864583 -0.002959807 -0.000901158 2 8 -0.000128886 0.005027129 0.001082893 3 6 -0.007134147 -0.003771773 -0.000141363 4 8 0.004992426 0.001546970 -0.000051631 5 1 -0.000011463 -0.000010436 0.000016529 6 1 0.000009973 0.000008346 0.000001419 7 1 0.000016641 0.000010144 -0.000004851 8 1 0.000390873 0.000149427 -0.000001839 ------------------------------------------------------------------- Cartesian Forces: Max 0.007134147 RMS 0.002346532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006020814 RMS 0.001567201 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 256 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03437 0.09860 0.10454 0.15400 Eigenvalues --- 0.15966 0.16678 0.19315 0.23984 0.28359 Eigenvalues --- 0.33534 0.34707 0.34808 0.35048 0.36689 Eigenvalues --- 0.40244 0.921701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.88638393D-06 EMin= 1.97831462D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00375161 RMS(Int)= 0.00001202 Iteration 2 RMS(Cart)= 0.00001230 RMS(Int)= 0.00000595 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000595 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71282 -0.00000 0.00000 0.00018 0.00018 2.71300 R2 2.06325 0.00001 0.00000 0.00003 0.00003 2.06327 R3 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R4 2.06967 -0.00001 0.00000 -0.00006 -0.00006 2.06961 R5 2.57636 0.00012 0.00000 0.00048 0.00048 2.57685 R6 2.25129 0.00004 0.00000 -0.00003 -0.00003 2.25126 R7 2.08734 -0.00003 0.00000 -0.00015 -0.00015 2.08719 A1 1.92067 0.00001 0.00000 0.00039 0.00039 1.92106 A2 1.85625 -0.00002 0.00000 -0.00035 -0.00035 1.85590 A3 1.94055 -0.00002 0.00000 -0.00016 -0.00016 1.94039 A4 1.91962 0.00001 0.00000 -0.00008 -0.00008 1.91954 A5 1.91715 0.00000 0.00000 0.00016 0.00016 1.91731 A6 1.90876 0.00001 0.00000 0.00002 0.00002 1.90877 A7 2.00130 -0.00006 0.00000 0.00034 0.00034 2.00164 A8 2.16187 0.00011 0.00000 0.00024 0.00022 2.16209 A9 1.96835 -0.00005 0.00000 0.00002 0.00001 1.96836 A10 2.15292 -0.00003 0.00000 -0.00016 -0.00018 2.15274 D1 1.20391 -0.00003 0.00000 -0.00688 -0.00688 1.19704 D2 -3.00067 -0.00001 0.00000 -0.00696 -0.00696 -3.00764 D3 -0.92428 -0.00003 0.00000 -0.00724 -0.00724 -0.93152 D4 -1.83260 -0.00602 0.00000 0.00000 0.00000 -1.83260 D5 1.29875 -0.00294 0.00000 0.01038 0.01038 1.30913 D6 3.13028 0.00340 0.00000 0.01146 0.01146 -3.14145 Item Value Threshold Converged? Maximum Force 0.000400 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.007953 0.001800 NO RMS Displacement 0.003754 0.001200 NO Predicted change in Energy=-4.437474D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084913 -0.070480 0.073798 2 8 0 1.251267 0.476813 0.707203 3 6 0 1.384648 0.159437 2.026638 4 8 0 1.171171 0.920824 2.917677 5 1 0 -0.814477 0.405828 0.469192 6 1 0 0.183579 0.144989 -0.986935 7 1 0 0.026911 -1.154273 0.220345 8 1 0 1.713285 -0.883137 2.184581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435658 0.000000 3 C 2.357065 1.363608 0.000000 4 O 3.201607 2.256049 1.191316 0.000000 5 H 1.091837 2.080622 2.706011 3.194229 0.000000 6 H 1.086884 2.029819 3.244133 4.101616 1.784506 7 H 1.095192 2.096788 2.613805 3.590398 1.789908 8 H 2.787008 2.060479 1.104495 2.021285 3.315656 6 7 8 6 H 0.000000 7 H 1.780492 0.000000 8 H 3.668182 2.602998 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.7295119 5.0860238 4.9259236 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9995550366 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000188 -0.001487 -0.000653 Rot= 0.999999 0.000737 0.000305 0.000980 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123692765 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001857882 -0.002924744 -0.000896959 2 8 -0.000483851 0.004880987 0.001230476 3 6 -0.005875007 -0.003368863 -0.000197663 4 8 0.004500988 0.001411146 -0.000118729 5 1 0.000000946 0.000000857 0.000000631 6 1 -0.000002338 0.000000472 -0.000000966 7 1 -0.000000126 0.000001926 0.000000067 8 1 0.000001506 -0.000001780 -0.000016857 ------------------------------------------------------------------- Cartesian Forces: Max 0.005875007 RMS 0.002107044 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005691293 RMS 0.001477065 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 256 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.45D-06 DEPred=-4.44D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9092D-02 Trust test= 1.00D+00 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03424 0.09859 0.10455 0.15401 Eigenvalues --- 0.15966 0.16678 0.19315 0.23997 0.28374 Eigenvalues --- 0.33533 0.34707 0.34808 0.35046 0.36700 Eigenvalues --- 0.40242 0.921581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97668448D-03 Quartic linear search produced a step of 0.00333. Iteration 1 RMS(Cart)= 0.00010520 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71300 0.00000 0.00000 -0.00000 -0.00000 2.71300 R2 2.06327 -0.00000 0.00000 -0.00000 -0.00000 2.06327 R3 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05392 R4 2.06961 -0.00000 -0.00000 -0.00000 -0.00001 2.06961 R5 2.57685 -0.00000 0.00000 -0.00001 -0.00001 2.57684 R6 2.25126 0.00001 -0.00000 0.00001 0.00001 2.25127 R7 2.08719 -0.00000 -0.00000 0.00000 0.00000 2.08720 A1 1.92106 -0.00000 0.00000 -0.00001 -0.00001 1.92105 A2 1.85590 0.00000 -0.00000 0.00001 0.00001 1.85590 A3 1.94039 -0.00000 -0.00000 0.00000 0.00000 1.94039 A4 1.91954 -0.00000 -0.00000 -0.00001 -0.00001 1.91953 A5 1.91731 0.00000 0.00000 0.00001 0.00001 1.91732 A6 1.90877 0.00000 0.00000 0.00000 0.00000 1.90877 A7 2.00164 0.00002 0.00000 0.00007 0.00007 2.00172 A8 2.16209 -0.00000 0.00000 -0.00001 -0.00001 2.16208 A9 1.96836 -0.00002 0.00000 -0.00011 -0.00011 1.96825 A10 2.15274 0.00002 -0.00000 0.00012 0.00012 2.15286 D1 1.19704 -0.00000 -0.00002 -0.00018 -0.00020 1.19684 D2 -3.00764 -0.00000 -0.00002 -0.00019 -0.00021 -3.00785 D3 -0.93152 0.00000 -0.00002 -0.00018 -0.00020 -0.93172 D4 -1.83260 -0.00569 0.00000 0.00000 0.00000 -1.83260 D5 1.30913 -0.00312 0.00003 -0.00000 0.00003 1.30916 D6 -3.14145 0.00283 0.00004 -0.00000 0.00004 -3.14141 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000253 0.001800 YES RMS Displacement 0.000105 0.001200 YES Predicted change in Energy=-7.210060D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1045 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.0686 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.3351 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1762 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9816 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8538 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3646 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.6858 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8787 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7786 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3427 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 68.5851 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -172.3249 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -53.3721 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -105.0 -DE/DX = -0.0057 ! ! D5 D(1,2,3,8) 75.0074 -DE/DX = -0.0031 ! ! D6 D(2,3,4,8) -179.9918 -DE/DX = 0.0028 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414202 RMS(Int)= 0.00216695 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00216690 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216690 Iteration 1 RMS(Cart)= 0.00146871 RMS(Int)= 0.00076816 Iteration 2 RMS(Cart)= 0.00052073 RMS(Int)= 0.00085153 Iteration 3 RMS(Cart)= 0.00018461 RMS(Int)= 0.00091532 Iteration 4 RMS(Cart)= 0.00006545 RMS(Int)= 0.00094123 Iteration 5 RMS(Cart)= 0.00002320 RMS(Int)= 0.00095078 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095422 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095544 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095587 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084719 -0.069804 0.074401 2 8 0 1.253711 0.474224 0.705750 3 6 0 1.387139 0.158860 2.025658 4 8 0 1.160935 0.917566 2.915855 5 1 0 -0.812505 0.410531 0.469847 6 1 0 0.183152 0.143493 -0.986795 7 1 0 0.022824 -1.153120 0.222851 8 1 0 1.721322 -0.881750 2.184933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435657 0.000000 3 C 2.357115 1.363604 0.000000 4 O 3.194840 2.256042 1.191324 0.000000 5 H 1.091838 2.080614 2.705978 3.183473 0.000000 6 H 1.086886 2.029824 3.244179 4.097063 1.784502 7 H 1.095190 2.096788 2.613955 3.582639 1.789911 8 H 2.791428 2.060414 1.104498 2.021341 3.321413 6 7 8 6 H 0.000000 7 H 1.780492 0.000000 8 H 3.671096 2.609272 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5062349 5.1032657 4.9327638 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0215942140 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.13D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002208 -0.002533 -0.004626 Rot= 1.000000 -0.000267 0.000821 -0.000439 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123538884 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001730575 -0.002808594 -0.000837082 2 8 -0.000070333 0.004787837 0.001008693 3 6 -0.006790067 -0.003652612 -0.000155489 4 8 0.004721437 0.001508332 -0.000027049 5 1 -0.000011483 -0.000010988 0.000015635 6 1 0.000009880 0.000008588 0.000001356 7 1 0.000018017 0.000011633 -0.000004490 8 1 0.000391975 0.000155806 -0.000001573 ------------------------------------------------------------------- Cartesian Forces: Max 0.006790067 RMS 0.002233711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005691552 RMS 0.001482048 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 257 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03424 0.09859 0.10455 0.15402 Eigenvalues --- 0.15966 0.16678 0.19315 0.23997 0.28375 Eigenvalues --- 0.33532 0.34707 0.34808 0.35046 0.36700 Eigenvalues --- 0.40242 0.921581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.05784985D-06 EMin= 1.97668547D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386515 RMS(Int)= 0.00001251 Iteration 2 RMS(Cart)= 0.00001287 RMS(Int)= 0.00000608 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000608 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71300 0.00000 0.00000 0.00018 0.00018 2.71318 R2 2.06327 0.00001 0.00000 0.00002 0.00002 2.06330 R3 2.05392 0.00000 0.00000 -0.00001 -0.00001 2.05391 R4 2.06961 -0.00001 0.00000 -0.00007 -0.00007 2.06954 R5 2.57684 0.00012 0.00000 0.00045 0.00045 2.57729 R6 2.25128 0.00004 0.00000 -0.00002 -0.00002 2.25126 R7 2.08720 -0.00003 0.00000 -0.00015 -0.00015 2.08704 A1 1.92105 0.00002 0.00000 0.00039 0.00039 1.92144 A2 1.85590 -0.00002 0.00000 -0.00035 -0.00035 1.85556 A3 1.94039 -0.00002 0.00000 -0.00017 -0.00017 1.94023 A4 1.91953 0.00001 0.00000 -0.00008 -0.00008 1.91945 A5 1.91732 0.00000 0.00000 0.00017 0.00017 1.91748 A6 1.90877 0.00001 0.00000 0.00002 0.00002 1.90880 A7 2.00172 -0.00005 0.00000 0.00043 0.00043 2.00215 A8 2.16207 0.00011 0.00000 0.00024 0.00022 2.16229 A9 1.96826 -0.00004 0.00000 0.00001 -0.00001 1.96825 A10 2.15282 -0.00004 0.00000 -0.00017 -0.00019 2.15263 D1 1.19684 -0.00003 0.00000 -0.00706 -0.00706 1.18978 D2 -3.00785 -0.00001 0.00000 -0.00715 -0.00715 -3.01500 D3 -0.93172 -0.00003 0.00000 -0.00742 -0.00742 -0.93914 D4 -1.81514 -0.00569 0.00000 0.00000 0.00000 -1.81514 D5 1.31875 -0.00276 0.00000 0.01050 0.01050 1.32925 D6 3.13309 0.00323 0.00000 0.01159 0.01159 -3.13851 Item Value Threshold Converged? Maximum Force 0.000403 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.008271 0.001800 NO RMS Displacement 0.003867 0.001200 NO Predicted change in Energy=-4.523701D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084235 -0.070163 0.073635 2 8 0 1.254752 0.470185 0.705539 3 6 0 1.385129 0.157858 2.026721 4 8 0 1.161248 0.919850 2.914681 5 1 0 -0.812129 0.409979 0.471294 6 1 0 0.182161 0.146626 -0.986896 7 1 0 0.021269 -1.153868 0.218474 8 1 0 1.724634 -0.880468 2.189053 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435754 0.000000 3 C 2.357724 1.363843 0.000000 4 O 3.195563 2.256380 1.191314 0.000000 5 H 1.091850 2.080983 2.703860 3.181874 0.000000 6 H 1.086882 2.029650 3.244864 4.096192 1.784456 7 H 1.095153 2.096726 2.617345 3.587393 1.789997 8 H 2.796873 2.060551 1.104417 2.021159 3.324322 6 7 8 6 H 0.000000 7 H 1.780474 0.000000 8 H 3.677064 2.619042 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.5107623 5.1012968 4.9300635 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0065043939 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000158 -0.001538 -0.000614 Rot= 0.999999 0.000761 0.000302 0.001011 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123543422 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001725841 -0.002769801 -0.000831633 2 8 -0.000429054 0.004638547 0.001145449 3 6 -0.005522622 -0.003233914 -0.000201759 4 8 0.004225299 0.001364103 -0.000096795 5 1 0.000000663 0.000000705 0.000000328 6 1 -0.000002147 0.000000343 -0.000000528 7 1 0.000000165 0.000001584 0.000000689 8 1 0.000001856 -0.000001566 -0.000015749 ------------------------------------------------------------------- Cartesian Forces: Max 0.005522622 RMS 0.001990352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005355698 RMS 0.001389963 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 257 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.54D-06 DEPred=-4.52D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 8.4853D-01 6.0109D-02 Trust test= 1.00D+00 RLast= 2.00D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03405 0.09859 0.10457 0.15402 Eigenvalues --- 0.15966 0.16678 0.19316 0.24009 0.28388 Eigenvalues --- 0.33530 0.34707 0.34808 0.35045 0.36708 Eigenvalues --- 0.40240 0.921471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97876397D-03 Quartic linear search produced a step of 0.00344. Iteration 1 RMS(Cart)= 0.00005072 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71318 0.00000 0.00000 -0.00000 -0.00000 2.71318 R2 2.06330 -0.00000 0.00000 -0.00000 -0.00000 2.06330 R3 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R4 2.06954 -0.00000 -0.00000 -0.00000 -0.00000 2.06954 R5 2.57729 0.00000 0.00000 -0.00000 -0.00000 2.57729 R6 2.25126 0.00001 -0.00000 0.00001 0.00001 2.25126 R7 2.08704 -0.00000 -0.00000 0.00000 0.00000 2.08705 A1 1.92144 -0.00000 0.00000 -0.00001 -0.00000 1.92143 A2 1.85556 0.00000 -0.00000 0.00001 0.00001 1.85557 A3 1.94023 -0.00000 -0.00000 -0.00001 -0.00001 1.94022 A4 1.91945 -0.00000 -0.00000 -0.00000 -0.00000 1.91944 A5 1.91748 0.00000 0.00000 0.00000 0.00000 1.91749 A6 1.90880 0.00000 0.00000 0.00000 0.00000 1.90880 A7 2.00215 0.00002 0.00000 0.00007 0.00007 2.00222 A8 2.16229 -0.00000 0.00000 -0.00000 -0.00000 2.16229 A9 1.96825 -0.00001 -0.00000 -0.00011 -0.00011 1.96815 A10 2.15263 0.00001 -0.00000 0.00011 0.00011 2.15274 D1 1.18978 -0.00000 -0.00002 0.00003 0.00000 1.18978 D2 -3.01500 -0.00000 -0.00002 0.00003 0.00000 -3.01499 D3 -0.93914 0.00000 -0.00003 0.00003 0.00001 -0.93914 D4 -1.81514 -0.00536 0.00000 0.00000 0.00000 -1.81514 D5 1.32925 -0.00294 0.00004 0.00001 0.00005 1.32929 D6 -3.13851 0.00267 0.00004 0.00001 0.00005 -3.13845 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000096 0.001800 YES RMS Displacement 0.000051 0.001200 YES Predicted change in Energy=-5.466122D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4358 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3638 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1044 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.0904 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.3157 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1667 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9763 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8638 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3661 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7148 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.8903 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7726 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3369 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 68.1693 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -172.7466 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -53.809 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -104.0 -DE/DX = -0.0054 ! ! D5 D(1,2,3,8) 76.1602 -DE/DX = -0.0029 ! ! D6 D(2,3,4,8) -179.8232 -DE/DX = 0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414158 RMS(Int)= 0.00216693 Iteration 2 RMS(Cart)= 0.00001516 RMS(Int)= 0.00216688 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216688 Iteration 1 RMS(Cart)= 0.00146852 RMS(Int)= 0.00076815 Iteration 2 RMS(Cart)= 0.00052066 RMS(Int)= 0.00085151 Iteration 3 RMS(Cart)= 0.00018458 RMS(Int)= 0.00091530 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094121 Iteration 5 RMS(Cart)= 0.00002320 RMS(Int)= 0.00095077 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095420 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095542 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095585 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.084030 -0.069464 0.074240 2 8 0 1.257129 0.467646 0.704111 3 6 0 1.387612 0.157280 2.025743 4 8 0 1.151011 0.916408 2.912868 5 1 0 -0.810170 0.414753 0.471830 6 1 0 0.181800 0.145026 -0.986773 7 1 0 0.017146 -1.152660 0.221117 8 1 0 1.732738 -0.878991 2.189362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435753 0.000000 3 C 2.357775 1.363842 0.000000 4 O 3.188762 2.256381 1.191321 0.000000 5 H 1.091850 2.080979 2.703920 3.171207 0.000000 6 H 1.086883 2.029656 3.244901 4.091650 1.784455 7 H 1.095153 2.096720 2.617403 3.579416 1.789998 8 H 2.801306 2.060487 1.104419 2.021219 3.330176 6 7 8 6 H 0.000000 7 H 1.780477 0.000000 8 H 3.679926 2.625289 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.2905302 5.1187884 4.9368197 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0286971017 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.15D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002154 -0.002509 -0.004611 Rot= 1.000000 -0.000300 0.000812 -0.000468 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123398728 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001594800 -0.002648471 -0.000771872 2 8 -0.000014109 0.004530141 0.000933877 3 6 -0.006430315 -0.003516622 -0.000166670 4 8 0.004439413 0.001461935 -0.000004696 5 1 -0.000011159 -0.000011421 0.000015064 6 1 0.000009581 0.000008948 0.000000884 7 1 0.000019224 0.000013443 -0.000004668 8 1 0.000392565 0.000162048 -0.000001918 ------------------------------------------------------------------- Cartesian Forces: Max 0.006430315 RMS 0.002114619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005347706 RMS 0.001393153 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 258 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03405 0.09859 0.10457 0.15403 Eigenvalues --- 0.15966 0.16678 0.19316 0.24008 0.28388 Eigenvalues --- 0.33530 0.34707 0.34808 0.35045 0.36708 Eigenvalues --- 0.40240 0.921471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.22889869D-06 EMin= 1.97876330D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00397759 RMS(Int)= 0.00001301 Iteration 2 RMS(Cart)= 0.00001346 RMS(Int)= 0.00000622 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000622 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71318 0.00000 0.00000 0.00019 0.00019 2.71336 R2 2.06330 0.00001 0.00000 0.00002 0.00002 2.06332 R3 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05391 R4 2.06954 -0.00002 0.00000 -0.00008 -0.00008 2.06946 R5 2.57729 0.00011 0.00000 0.00042 0.00042 2.57771 R6 2.25127 0.00005 0.00000 -0.00001 -0.00001 2.25126 R7 2.08705 -0.00003 0.00000 -0.00016 -0.00016 2.08689 A1 1.92143 0.00002 0.00000 0.00039 0.00039 1.92183 A2 1.85557 -0.00002 0.00000 -0.00034 -0.00034 1.85523 A3 1.94022 -0.00002 0.00000 -0.00018 -0.00018 1.94003 A4 1.91944 0.00001 0.00000 -0.00009 -0.00009 1.91935 A5 1.91749 0.00000 0.00000 0.00018 0.00018 1.91766 A6 1.90880 0.00001 0.00000 0.00003 0.00003 1.90883 A7 2.00222 -0.00005 0.00000 0.00052 0.00052 2.00275 A8 2.16229 0.00011 0.00000 0.00024 0.00022 2.16251 A9 1.96816 -0.00004 0.00000 -0.00001 -0.00003 1.96813 A10 2.15273 -0.00005 0.00000 -0.00017 -0.00019 2.15254 D1 1.18978 -0.00003 0.00000 -0.00724 -0.00724 1.18255 D2 -3.01499 -0.00001 0.00000 -0.00734 -0.00734 -3.02233 D3 -0.93914 -0.00003 0.00000 -0.00761 -0.00761 -0.94674 D4 -1.79769 -0.00535 0.00000 0.00000 0.00000 -1.79769 D5 1.33888 -0.00257 0.00000 0.01062 0.01062 1.34950 D6 3.13605 0.00307 0.00000 0.01172 0.01172 -3.13542 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.008586 0.001800 NO RMS Displacement 0.003980 0.001200 NO Predicted change in Energy=-4.609743D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083521 -0.069848 0.073450 2 8 0 1.258135 0.463472 0.703942 3 6 0 1.385603 0.156250 2.026833 4 8 0 1.151412 0.918787 2.911663 5 1 0 -0.809809 0.414129 0.473311 6 1 0 0.180803 0.148282 -0.986863 7 1 0 0.015557 -1.153436 0.216573 8 1 0 1.736075 -0.877636 2.193591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435851 0.000000 3 C 2.358440 1.364065 0.000000 4 O 3.189552 2.256709 1.191316 0.000000 5 H 1.091862 2.081351 2.701808 3.169642 0.000000 6 H 1.086880 2.029485 3.245608 4.090753 1.784403 7 H 1.095111 2.096645 2.620943 3.584381 1.790085 8 H 2.806858 2.060595 1.104336 2.021037 3.333098 6 7 8 6 H 0.000000 7 H 1.780459 0.000000 8 H 3.686010 2.635308 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.2969498 5.1166792 4.9339435 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0133017003 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000128 -0.001589 -0.000575 Rot= 0.999999 0.000785 0.000300 0.001043 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123403352 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001592224 -0.002605935 -0.000765263 2 8 -0.000376639 0.004377599 0.001059598 3 6 -0.005155000 -0.003081940 -0.000202798 4 8 0.003938774 0.001309189 -0.000077100 5 1 0.000000718 0.000000707 0.000000394 6 1 -0.000002186 0.000000333 -0.000000528 7 1 0.000000244 0.000001584 0.000000734 8 1 0.000001866 -0.000001537 -0.000015036 ------------------------------------------------------------------- Cartesian Forces: Max 0.005155000 RMS 0.001867343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005005560 RMS 0.001299089 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 258 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.62D-06 DEPred=-4.61D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 8.4853D-01 6.1123D-02 Trust test= 1.00D+00 RLast= 2.04D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03387 0.09858 0.10458 0.15403 Eigenvalues --- 0.15966 0.16678 0.19317 0.24020 0.28400 Eigenvalues --- 0.33528 0.34707 0.34808 0.35044 0.36715 Eigenvalues --- 0.40239 0.921351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.98067003D-03 Quartic linear search produced a step of 0.00353. Iteration 1 RMS(Cart)= 0.00004863 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 0.00000 0.00000 -0.00000 -0.00000 2.71336 R2 2.06332 -0.00000 0.00000 -0.00000 -0.00000 2.06332 R3 2.05391 0.00000 -0.00000 0.00000 0.00000 2.05391 R4 2.06946 -0.00000 -0.00000 -0.00000 -0.00000 2.06946 R5 2.57771 0.00000 0.00000 -0.00001 -0.00000 2.57771 R6 2.25126 0.00001 -0.00000 0.00001 0.00001 2.25127 R7 2.08689 -0.00000 -0.00000 0.00000 0.00000 2.08690 A1 1.92183 -0.00000 0.00000 -0.00001 -0.00000 1.92182 A2 1.85523 0.00000 -0.00000 0.00001 0.00001 1.85524 A3 1.94003 -0.00000 -0.00000 -0.00001 -0.00001 1.94003 A4 1.91935 -0.00000 -0.00000 -0.00000 -0.00000 1.91935 A5 1.91766 0.00000 0.00000 0.00000 0.00000 1.91767 A6 1.90883 0.00000 0.00000 0.00000 0.00000 1.90884 A7 2.00275 0.00002 0.00000 0.00007 0.00007 2.00282 A8 2.16251 -0.00000 0.00000 -0.00000 -0.00000 2.16251 A9 1.96813 -0.00001 -0.00000 -0.00010 -0.00010 1.96803 A10 2.15254 0.00000 -0.00000 0.00010 0.00010 2.15264 D1 1.18255 -0.00000 -0.00003 0.00002 -0.00000 1.18254 D2 -3.02233 -0.00000 -0.00003 0.00002 -0.00000 -3.02233 D3 -0.94674 0.00000 -0.00003 0.00003 0.00000 -0.94674 D4 -1.79769 -0.00501 0.00000 0.00000 0.00000 -1.79769 D5 1.34950 -0.00275 0.00004 0.00001 0.00005 1.34955 D6 -3.13542 0.00249 0.00004 0.00001 0.00005 -3.13536 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000090 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-5.563457D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3641 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.1126 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2966 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1558 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9707 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8741 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.368 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.7489 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9025 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7654 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3312 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 67.7549 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -173.1668 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -54.2444 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -103.0 -DE/DX = -0.005 ! ! D5 D(1,2,3,8) 77.3206 -DE/DX = -0.0027 ! ! D6 D(2,3,4,8) -179.6462 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414105 RMS(Int)= 0.00216692 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00216687 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216687 Iteration 1 RMS(Cart)= 0.00146832 RMS(Int)= 0.00076815 Iteration 2 RMS(Cart)= 0.00052059 RMS(Int)= 0.00085151 Iteration 3 RMS(Cart)= 0.00018456 RMS(Int)= 0.00091530 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094121 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095076 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095419 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095541 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095585 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.083321 -0.069146 0.074055 2 8 0 1.260488 0.460918 0.702525 3 6 0 1.388072 0.155682 2.025863 4 8 0 1.141209 0.915250 2.909811 5 1 0 -0.807829 0.418901 0.473832 6 1 0 0.180456 0.146682 -0.986743 7 1 0 0.011435 -1.152209 0.219225 8 1 0 1.744145 -0.876078 2.193933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435850 0.000000 3 C 2.358490 1.364063 0.000000 4 O 3.182715 2.256713 1.191323 0.000000 5 H 1.091862 2.081346 2.701864 3.158973 0.000000 6 H 1.086880 2.029493 3.245645 4.086181 1.784402 7 H 1.095110 2.096638 2.621001 3.576315 1.790085 8 H 2.811291 2.060529 1.104339 2.021106 3.338906 6 7 8 6 H 0.000000 7 H 1.780462 0.000000 8 H 3.688884 2.641592 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.0797615 5.1344126 4.9406382 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0357249248 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002129 -0.002524 -0.004607 Rot= 1.000000 -0.000311 0.000806 -0.000477 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123268234 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001456721 -0.002477250 -0.000706621 2 8 0.000040016 0.004254370 0.000856146 3 6 -0.006056817 -0.003363663 -0.000174039 4 8 0.004147667 0.001406119 0.000015462 5 1 -0.000011176 -0.000012021 0.000014077 6 1 0.000009503 0.000009124 0.000000922 7 1 0.000020731 0.000014808 -0.000004104 8 1 0.000393354 0.000168513 -0.000001843 ------------------------------------------------------------------- Cartesian Forces: Max 0.006056817 RMS 0.001989419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004989550 RMS 0.001300628 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 259 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03387 0.09858 0.10458 0.15404 Eigenvalues --- 0.15966 0.16678 0.19317 0.24019 0.28400 Eigenvalues --- 0.33528 0.34707 0.34808 0.35044 0.36715 Eigenvalues --- 0.40239 0.921351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.39761216D-06 EMin= 1.98066759D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00400803 RMS(Int)= 0.00001337 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71336 0.00000 0.00000 0.00019 0.00019 2.71355 R2 2.06332 0.00001 0.00000 0.00002 0.00002 2.06334 R3 2.05391 0.00000 0.00000 -0.00001 -0.00001 2.05390 R4 2.06946 -0.00002 0.00000 -0.00008 -0.00008 2.06937 R5 2.57771 0.00010 0.00000 0.00040 0.00040 2.57810 R6 2.25127 0.00005 0.00000 -0.00000 -0.00000 2.25127 R7 2.08690 -0.00003 0.00000 -0.00016 -0.00016 2.08674 A1 1.92182 0.00002 0.00000 0.00040 0.00040 1.92222 A2 1.85524 -0.00002 0.00000 -0.00033 -0.00033 1.85490 A3 1.94003 -0.00003 0.00000 -0.00021 -0.00021 1.93981 A4 1.91935 0.00001 0.00000 -0.00010 -0.00010 1.91925 A5 1.91767 0.00000 0.00000 0.00018 0.00018 1.91785 A6 1.90884 0.00001 0.00000 0.00004 0.00004 1.90888 A7 2.00282 -0.00004 0.00000 0.00061 0.00061 2.00343 A8 2.16251 0.00010 0.00000 0.00024 0.00023 2.16273 A9 1.96803 -0.00004 0.00000 -0.00003 -0.00005 1.96798 A10 2.15265 -0.00006 0.00000 -0.00019 -0.00021 2.15244 D1 1.18254 -0.00003 0.00000 -0.00717 -0.00717 1.17537 D2 -3.02233 -0.00001 0.00000 -0.00727 -0.00727 -3.02960 D3 -0.94674 -0.00003 0.00000 -0.00753 -0.00753 -0.95427 D4 -1.78024 -0.00499 0.00000 0.00000 0.00000 -1.78024 D5 1.35913 -0.00237 0.00000 0.01075 0.01075 1.36988 D6 3.13914 0.00289 0.00000 0.01187 0.01187 -3.13218 Item Value Threshold Converged? Maximum Force 0.000408 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.008609 0.001800 NO RMS Displacement 0.004010 0.001200 NO Predicted change in Energy=-4.694519D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082772 -0.069531 0.073244 2 8 0 1.261411 0.456686 0.702415 3 6 0 1.386072 0.154610 2.026973 4 8 0 1.141661 0.917616 2.908637 5 1 0 -0.807522 0.418290 0.475226 6 1 0 0.179515 0.149935 -0.986839 7 1 0 0.009770 -1.152969 0.214669 8 1 0 1.747618 -0.874636 2.198174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435949 0.000000 3 C 2.359213 1.364274 0.000000 4 O 3.183576 2.257036 1.191321 0.000000 5 H 1.091871 2.081724 2.699870 3.157551 0.000000 6 H 1.086877 2.029328 3.246361 4.085314 1.784347 7 H 1.095066 2.096542 2.624579 3.581335 1.790171 8 H 2.816955 2.060610 1.104253 2.020918 3.341998 6 7 8 6 H 0.000000 7 H 1.780448 0.000000 8 H 3.694997 2.651769 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 29.0880359 5.1321501 4.9375754 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0199497738 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.19D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000065 -0.001591 -0.000520 Rot= 0.999999 0.000783 0.000293 0.001052 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123272943 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001457330 -0.002433628 -0.000697667 2 8 -0.000326775 0.004097978 0.000973529 3 6 -0.004772335 -0.002912499 -0.000201052 4 8 0.003641640 0.001246443 -0.000059627 5 1 0.000001173 0.000000865 0.000000898 6 1 -0.000002432 0.000000532 -0.000001092 7 1 0.000000023 0.000002077 -0.000000056 8 1 0.000001375 -0.000001768 -0.000014934 ------------------------------------------------------------------- Cartesian Forces: Max 0.004772335 RMS 0.001738034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004641215 RMS 0.001204531 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 259 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.71D-06 DEPred=-4.69D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1370D-02 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03378 0.09858 0.10460 0.15404 Eigenvalues --- 0.15967 0.16679 0.19317 0.24029 0.28411 Eigenvalues --- 0.33527 0.34707 0.34807 0.35042 0.36723 Eigenvalues --- 0.40239 0.921231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97696324D-03 Quartic linear search produced a step of 0.00356. Iteration 1 RMS(Cart)= 0.00015539 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71355 0.00000 0.00000 -0.00000 -0.00000 2.71355 R2 2.06334 -0.00000 0.00000 -0.00000 -0.00000 2.06334 R3 2.05390 0.00000 -0.00000 0.00000 0.00000 2.05390 R4 2.06937 -0.00000 -0.00000 -0.00001 -0.00001 2.06937 R5 2.57810 -0.00000 0.00000 -0.00001 -0.00001 2.57809 R6 2.25127 0.00001 -0.00000 0.00001 0.00001 2.25128 R7 2.08674 -0.00000 -0.00000 0.00000 0.00000 2.08674 A1 1.92222 -0.00000 0.00000 -0.00001 -0.00001 1.92221 A2 1.85490 0.00000 -0.00000 0.00001 0.00001 1.85491 A3 1.93981 -0.00000 -0.00000 0.00001 0.00001 1.93982 A4 1.91925 -0.00000 -0.00000 -0.00001 -0.00001 1.91924 A5 1.91785 0.00000 0.00000 0.00001 0.00001 1.91786 A6 1.90888 -0.00000 0.00000 0.00000 0.00000 1.90888 A7 2.00343 0.00002 0.00000 0.00007 0.00007 2.00350 A8 2.16273 -0.00000 0.00000 -0.00001 -0.00001 2.16273 A9 1.96798 -0.00001 -0.00000 -0.00010 -0.00010 1.96788 A10 2.15244 -0.00000 -0.00000 0.00011 0.00011 2.15255 D1 1.17537 -0.00000 -0.00003 -0.00027 -0.00030 1.17507 D2 -3.02960 -0.00000 -0.00003 -0.00029 -0.00032 -3.02991 D3 -0.95427 0.00000 -0.00003 -0.00028 -0.00031 -0.95458 D4 -1.78024 -0.00464 0.00000 0.00000 0.00000 -1.78024 D5 1.36988 -0.00255 0.00004 -0.00001 0.00003 1.36991 D6 -3.13218 0.00231 0.00004 -0.00001 0.00003 -3.13215 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000367 0.001800 YES RMS Displacement 0.000155 0.001200 YES Predicted change in Energy=-8.894839D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4359 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0951 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3643 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1043 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.1353 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.278 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1432 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.965 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8846 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3706 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.788 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9155 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7568 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3257 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 67.3438 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -173.5833 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -54.6758 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -102.0 -DE/DX = -0.0046 ! ! D5 D(1,2,3,8) 78.4886 -DE/DX = -0.0025 ! ! D6 D(2,3,4,8) -179.4608 -DE/DX = 0.0023 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00414043 RMS(Int)= 0.00216692 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00216687 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216687 Iteration 1 RMS(Cart)= 0.00146810 RMS(Int)= 0.00076815 Iteration 2 RMS(Cart)= 0.00052051 RMS(Int)= 0.00085151 Iteration 3 RMS(Cart)= 0.00018453 RMS(Int)= 0.00091530 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094122 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095077 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095420 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095542 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095586 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082596 -0.068856 0.073844 2 8 0 1.263796 0.454024 0.700989 3 6 0 1.388519 0.154068 2.026015 4 8 0 1.131538 0.914111 2.906674 5 1 0 -0.805477 0.422957 0.475875 6 1 0 0.179110 0.148482 -0.986701 7 1 0 0.005699 -1.151775 0.217151 8 1 0 1.755517 -0.873011 2.198653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.435948 0.000000 3 C 2.359259 1.364267 0.000000 4 O 3.176702 2.257038 1.191330 0.000000 5 H 1.091871 2.081714 2.699788 3.146752 0.000000 6 H 1.086879 2.029334 3.246407 4.080646 1.784342 7 H 1.095063 2.096544 2.624768 3.573365 1.790175 8 H 2.821373 2.060536 1.104256 2.021002 3.347565 6 7 8 6 H 0.000000 7 H 1.780448 0.000000 8 H 3.697970 2.658181 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8738813 5.1501245 4.9442339 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0427148566 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.21D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002141 -0.002593 -0.004620 Rot= 1.000000 -0.000291 0.000804 -0.000458 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123147783 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001316637 -0.002294432 -0.000641933 2 8 0.000091755 0.003960539 0.000775298 3 6 -0.005670421 -0.003193563 -0.000177374 4 8 0.003846883 0.001340423 0.000033412 5 1 -0.000011609 -0.000012814 0.000012574 6 1 0.000009631 0.000009014 0.000001605 7 1 0.000022652 0.000015536 -0.000002474 8 1 0.000394473 0.000175297 -0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.005670421 RMS 0.001858241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004617459 RMS 0.001204600 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 260 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03378 0.09858 0.10460 0.15405 Eigenvalues --- 0.15966 0.16679 0.19317 0.24029 0.28411 Eigenvalues --- 0.33526 0.34707 0.34807 0.35042 0.36723 Eigenvalues --- 0.40239 0.921231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.56274502D-06 EMin= 1.97696164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00402029 RMS(Int)= 0.00001371 Iteration 2 RMS(Cart)= 0.00001376 RMS(Int)= 0.00000653 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000653 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71355 0.00001 0.00000 0.00019 0.00019 2.71374 R2 2.06334 0.00001 0.00000 0.00002 0.00002 2.06335 R3 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R4 2.06937 -0.00002 0.00000 -0.00009 -0.00009 2.06928 R5 2.57809 0.00010 0.00000 0.00037 0.00037 2.57846 R6 2.25129 0.00005 0.00000 0.00000 0.00000 2.25129 R7 2.08674 -0.00003 0.00000 -0.00017 -0.00017 2.08658 A1 1.92221 0.00002 0.00000 0.00041 0.00041 1.92262 A2 1.85491 -0.00002 0.00000 -0.00032 -0.00032 1.85458 A3 1.93982 -0.00003 0.00000 -0.00024 -0.00024 1.93958 A4 1.91924 0.00001 0.00000 -0.00010 -0.00010 1.91914 A5 1.91786 0.00000 0.00000 0.00018 0.00018 1.91804 A6 1.90888 0.00001 0.00000 0.00005 0.00005 1.90893 A7 2.00350 -0.00004 0.00000 0.00070 0.00070 2.00420 A8 2.16274 0.00010 0.00000 0.00025 0.00024 2.16297 A9 1.96787 -0.00004 0.00000 -0.00006 -0.00007 1.96780 A10 2.15258 -0.00006 0.00000 -0.00020 -0.00022 2.15235 D1 1.17507 -0.00003 0.00000 -0.00705 -0.00705 1.16802 D2 -3.02991 -0.00001 0.00000 -0.00714 -0.00714 -3.03705 D3 -0.95458 -0.00003 0.00000 -0.00740 -0.00740 -0.96198 D4 -1.76278 -0.00462 0.00000 0.00000 0.00000 -1.76278 D5 1.37950 -0.00216 0.00000 0.01088 0.01089 1.39038 D6 -3.14084 0.00271 0.00000 0.01201 0.01201 -3.12882 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.008563 0.001800 NO RMS Displacement 0.004022 0.001200 NO Predicted change in Energy=-4.777500D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.082004 -0.069236 0.073015 2 8 0 1.264626 0.449753 0.700942 3 6 0 1.386528 0.152953 2.027144 4 8 0 1.132031 0.916438 2.905548 5 1 0 -0.805230 0.422378 0.477157 6 1 0 0.178240 0.151702 -0.986807 7 1 0 0.003953 -1.152508 0.212619 8 1 0 1.759144 -0.871480 2.202881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436049 0.000000 3 C 2.360037 1.364464 0.000000 4 O 3.177634 2.257358 1.191332 0.000000 5 H 1.091879 2.082098 2.697935 3.145498 0.000000 6 H 1.086874 2.029178 3.247131 4.079824 1.784284 7 H 1.095015 2.096424 2.628354 3.578402 1.790257 8 H 2.827140 2.060589 1.104169 2.020807 3.350851 6 7 8 6 H 0.000000 7 H 1.780439 0.000000 8 H 3.704088 2.668486 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.8839690 5.1477061 4.9409858 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0265653227 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000002 -0.001583 -0.000462 Rot= 0.999999 0.000775 0.000285 0.001055 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123152575 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001320599 -0.002250400 -0.000630215 2 8 -0.000279194 0.003800208 0.000884658 3 6 -0.004377008 -0.002725772 -0.000195536 4 8 0.003335491 0.001174137 -0.000044288 5 1 0.000001260 0.000000868 0.000001011 6 1 -0.000002444 0.000000569 -0.000001167 7 1 0.000000036 0.000002176 -0.000000205 8 1 0.000001259 -0.000001786 -0.000014258 ------------------------------------------------------------------- Cartesian Forces: Max 0.004377008 RMS 0.001602604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004263089 RMS 0.001106399 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 260 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.79D-06 DEPred=-4.78D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-02 DXNew= 8.4853D-01 6.1447D-02 Trust test= 1.00D+00 RLast= 2.05D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03372 0.09858 0.10461 0.15405 Eigenvalues --- 0.15967 0.16679 0.19318 0.24038 0.28421 Eigenvalues --- 0.33525 0.34707 0.34807 0.35040 0.36731 Eigenvalues --- 0.40238 0.921111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97216674D-03 Quartic linear search produced a step of 0.00353. Iteration 1 RMS(Cart)= 0.00018924 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71374 0.00000 0.00000 -0.00000 -0.00000 2.71374 R2 2.06335 -0.00000 0.00000 -0.00000 -0.00000 2.06335 R3 2.05389 0.00000 -0.00000 0.00000 0.00000 2.05390 R4 2.06928 -0.00000 -0.00000 -0.00001 -0.00001 2.06927 R5 2.57846 -0.00000 0.00000 -0.00002 -0.00002 2.57845 R6 2.25129 0.00001 0.00000 0.00001 0.00001 2.25130 R7 2.08658 -0.00000 -0.00000 0.00000 0.00000 2.08658 A1 1.92262 -0.00000 0.00000 -0.00002 -0.00001 1.92261 A2 1.85458 0.00000 -0.00000 0.00001 0.00000 1.85459 A3 1.93958 -0.00000 -0.00000 0.00001 0.00001 1.93959 A4 1.91914 -0.00000 -0.00000 -0.00001 -0.00001 1.91913 A5 1.91804 0.00000 0.00000 0.00001 0.00001 1.91805 A6 1.90893 -0.00000 0.00000 0.00000 0.00000 1.90893 A7 2.00420 0.00001 0.00000 0.00007 0.00007 2.00427 A8 2.16297 -0.00000 0.00000 -0.00001 -0.00000 2.16297 A9 1.96780 -0.00001 -0.00000 -0.00010 -0.00010 1.96770 A10 2.15235 -0.00001 -0.00000 0.00010 0.00010 2.15245 D1 1.16802 -0.00000 -0.00002 -0.00034 -0.00036 1.16765 D2 -3.03705 -0.00000 -0.00003 -0.00036 -0.00038 -3.03743 D3 -0.96198 0.00000 -0.00003 -0.00035 -0.00037 -0.96236 D4 -1.76278 -0.00426 0.00000 0.00000 0.00000 -1.76278 D5 1.39038 -0.00234 0.00004 -0.00002 0.00002 1.39040 D6 -3.12882 0.00212 0.00004 -0.00002 0.00003 -3.12880 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000189 0.001200 YES Predicted change in Energy=-9.935766D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3645 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1042 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.158 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2598 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1296 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9588 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8957 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3737 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8321 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9291 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7467 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3208 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 66.9225 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.0103 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.1176 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -101.0 -DE/DX = -0.0043 ! ! D5 D(1,2,3,8) 79.663 -DE/DX = -0.0023 ! ! D6 D(2,3,4,8) -179.2683 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413971 RMS(Int)= 0.00216693 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00216688 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216688 Iteration 1 RMS(Cart)= 0.00146784 RMS(Int)= 0.00076816 Iteration 2 RMS(Cart)= 0.00052042 RMS(Int)= 0.00085153 Iteration 3 RMS(Cart)= 0.00018450 RMS(Int)= 0.00091532 Iteration 4 RMS(Cart)= 0.00006541 RMS(Int)= 0.00094123 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095079 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095422 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095544 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095588 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081836 -0.068566 0.073613 2 8 0 1.266996 0.447057 0.699523 3 6 0 1.388960 0.152424 2.026194 4 8 0 1.121955 0.912866 2.903535 5 1 0 -0.803157 0.427022 0.477819 6 1 0 0.177836 0.150278 -0.986666 7 1 0 -0.000109 -1.151305 0.215073 8 1 0 1.766980 -0.869775 2.203410 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436048 0.000000 3 C 2.360081 1.364456 0.000000 4 O 3.170727 2.257362 1.191340 0.000000 5 H 1.091879 2.082087 2.697823 3.134676 0.000000 6 H 1.086877 2.029183 3.247176 4.075116 1.784279 7 H 1.095012 2.096427 2.628570 3.570386 1.790262 8 H 2.831551 2.060511 1.104172 2.020902 3.356330 6 7 8 6 H 0.000000 7 H 1.780438 0.000000 8 H 3.707084 2.674947 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.6728305 5.1658963 4.9476006 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0495728313 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002122 -0.002619 -0.004617 Rot= 1.000000 -0.000296 0.000799 -0.000462 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123037739 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001175905 -0.002103222 -0.000576442 2 8 0.000140384 0.003648093 0.000694907 3 6 -0.005269682 -0.003005668 -0.000178108 4 8 0.003536265 0.001266628 0.000049130 5 1 -0.000011589 -0.000013453 0.000011513 6 1 0.000009511 0.000009081 0.000001721 7 1 0.000024334 0.000016682 -0.000001571 8 1 0.000394871 0.000181859 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.005269682 RMS 0.001721040 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004231904 RMS 0.001105170 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 261 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03372 0.09858 0.10461 0.15407 Eigenvalues --- 0.15967 0.16679 0.19318 0.24037 0.28421 Eigenvalues --- 0.33525 0.34707 0.34807 0.35040 0.36731 Eigenvalues --- 0.40238 0.921111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.72180647D-06 EMin= 1.97216684D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00413574 RMS(Int)= 0.00001421 Iteration 2 RMS(Cart)= 0.00001441 RMS(Int)= 0.00000666 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000666 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71374 0.00001 0.00000 0.00019 0.00019 2.71393 R2 2.06335 0.00001 0.00000 0.00001 0.00001 2.06337 R3 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R4 2.06927 -0.00002 0.00000 -0.00010 -0.00010 2.06917 R5 2.57845 0.00009 0.00000 0.00034 0.00034 2.57879 R6 2.25131 0.00005 0.00000 0.00001 0.00001 2.25132 R7 2.08658 -0.00003 0.00000 -0.00017 -0.00017 2.08641 A1 1.92261 0.00002 0.00000 0.00041 0.00041 1.92302 A2 1.85459 -0.00002 0.00000 -0.00032 -0.00032 1.85427 A3 1.93959 -0.00004 0.00000 -0.00026 -0.00026 1.93933 A4 1.91913 0.00001 0.00000 -0.00011 -0.00011 1.91903 A5 1.91805 0.00000 0.00000 0.00019 0.00019 1.91825 A6 1.90893 0.00001 0.00000 0.00006 0.00006 1.90899 A7 2.00427 -0.00003 0.00000 0.00079 0.00079 2.00505 A8 2.16298 0.00010 0.00000 0.00026 0.00024 2.16322 A9 1.96769 -0.00004 0.00000 -0.00008 -0.00010 1.96759 A10 2.15251 -0.00007 0.00000 -0.00021 -0.00023 2.15228 D1 1.16765 -0.00003 0.00000 -0.00727 -0.00727 1.16038 D2 -3.03743 -0.00001 0.00000 -0.00736 -0.00736 -3.04480 D3 -0.96236 -0.00003 0.00000 -0.00762 -0.00762 -0.96998 D4 -1.74533 -0.00423 0.00000 0.00000 0.00000 -1.74533 D5 1.39999 -0.00195 0.00000 0.01099 0.01099 1.41098 D6 -3.13748 0.00252 0.00000 0.01213 0.01213 -3.12535 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.008901 0.001800 NO RMS Displacement 0.004137 0.001200 NO Predicted change in Energy=-4.857597D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081225 -0.068974 0.072762 2 8 0 1.267798 0.442642 0.699516 3 6 0 1.386971 0.151285 2.027347 4 8 0 1.122545 0.915300 2.902372 5 1 0 -0.802917 0.426354 0.479158 6 1 0 0.176953 0.153633 -0.986755 7 1 0 -0.001876 -1.152070 0.210363 8 1 0 1.770598 -0.868170 2.207738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436150 0.000000 3 C 2.360908 1.364634 0.000000 4 O 3.171724 2.257671 1.191348 0.000000 5 H 1.091886 2.082470 2.695953 3.133439 0.000000 6 H 1.086874 2.029033 3.247916 4.074259 1.784215 7 H 1.094959 2.096293 2.632310 3.575647 1.790346 8 H 2.837397 2.060527 1.104083 2.020707 3.359578 6 7 8 6 H 0.000000 7 H 1.780430 0.000000 8 H 3.713297 2.685474 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.6846739 5.1633409 4.9441931 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0332158770 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000026 -0.001637 -0.000423 Rot= 0.999999 0.000802 0.000283 0.001091 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123042611 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001182238 -0.002055115 -0.000563967 2 8 -0.000234210 0.003484496 0.000792178 3 6 -0.003970345 -0.002521825 -0.000185766 4 8 0.003021365 0.001091473 -0.000031084 5 1 0.000000762 0.000000642 0.000000475 6 1 -0.000002202 0.000000232 -0.000000398 7 1 0.000000551 0.000001450 0.000001002 8 1 0.000001841 -0.000001353 -0.000012440 ------------------------------------------------------------------- Cartesian Forces: Max 0.003970345 RMS 0.001461195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003871662 RMS 0.001004815 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 261 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.87D-06 DEPred=-4.86D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2524D-02 Trust test= 1.00D+00 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03355 0.09858 0.10463 0.15406 Eigenvalues --- 0.15967 0.16679 0.19319 0.24045 0.28427 Eigenvalues --- 0.33523 0.34707 0.34807 0.35039 0.36735 Eigenvalues --- 0.40238 0.920991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97439496D-03 Quartic linear search produced a step of 0.00355. Iteration 1 RMS(Cart)= 0.00005447 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71393 0.00000 0.00000 -0.00000 -0.00000 2.71393 R2 2.06337 -0.00000 0.00000 -0.00000 -0.00000 2.06336 R3 2.05389 0.00000 -0.00000 0.00000 0.00000 2.05389 R4 2.06917 -0.00000 -0.00000 -0.00000 -0.00000 2.06917 R5 2.57879 0.00000 0.00000 -0.00001 -0.00000 2.57878 R6 2.25132 0.00001 0.00000 0.00001 0.00001 2.25133 R7 2.08641 -0.00000 -0.00000 0.00000 0.00000 2.08642 A1 1.92302 -0.00000 0.00000 -0.00001 -0.00000 1.92301 A2 1.85427 0.00000 -0.00000 0.00001 0.00001 1.85429 A3 1.93933 -0.00000 -0.00000 -0.00001 -0.00001 1.93931 A4 1.91903 -0.00000 -0.00000 -0.00000 -0.00000 1.91902 A5 1.91825 0.00000 0.00000 -0.00000 0.00000 1.91825 A6 1.90899 0.00000 0.00000 0.00001 0.00001 1.90900 A7 2.00505 0.00001 0.00000 0.00006 0.00006 2.00512 A8 2.16322 -0.00000 0.00000 0.00001 0.00001 2.16322 A9 1.96759 -0.00001 -0.00000 -0.00009 -0.00009 1.96750 A10 2.15228 -0.00001 -0.00000 0.00008 0.00008 2.15236 D1 1.16038 -0.00000 -0.00003 0.00006 0.00003 1.16042 D2 -3.04480 -0.00000 -0.00003 0.00006 0.00004 -3.04476 D3 -0.96998 0.00000 -0.00003 0.00007 0.00004 -0.96994 D4 -1.74533 -0.00387 0.00000 0.00000 0.00000 -1.74533 D5 1.41098 -0.00213 0.00004 0.00001 0.00005 1.41103 D6 -3.12535 0.00193 0.00004 0.00001 0.00005 -3.12530 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000116 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-4.713682D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4361 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.095 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3646 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1913 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1041 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.1807 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2419 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.1152 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9521 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9075 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3771 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.8811 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9431 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7346 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3166 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 66.485 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.454 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.5758 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -100.0 -DE/DX = -0.0039 ! ! D5 D(1,2,3,8) 80.843 -DE/DX = -0.0021 ! ! D6 D(2,3,4,8) -179.0695 -DE/DX = 0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413888 RMS(Int)= 0.00216694 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00216689 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216689 Iteration 1 RMS(Cart)= 0.00146756 RMS(Int)= 0.00076818 Iteration 2 RMS(Cart)= 0.00052033 RMS(Int)= 0.00085155 Iteration 3 RMS(Cart)= 0.00018447 RMS(Int)= 0.00091534 Iteration 4 RMS(Cart)= 0.00006540 RMS(Int)= 0.00094126 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095081 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095424 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095547 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095590 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.081036 -0.068261 0.073365 2 8 0 1.270066 0.440062 0.698135 3 6 0 1.389398 0.150743 2.026395 4 8 0 1.112438 0.911454 2.900430 5 1 0 -0.800883 0.431143 0.479603 6 1 0 0.176663 0.152000 -0.986652 7 1 0 -0.006004 -1.150777 0.213077 8 1 0 1.778583 -0.866364 2.208148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436149 0.000000 3 C 2.360953 1.364632 0.000000 4 O 3.164796 2.257690 1.191355 0.000000 5 H 1.091886 2.082466 2.696019 3.122803 0.000000 6 H 1.086874 2.029043 3.247949 4.069625 1.784214 7 H 1.094959 2.096283 2.632341 3.567293 1.790346 8 H 2.841819 2.060456 1.104086 2.020802 3.365269 6 7 8 6 H 0.000000 7 H 1.780433 0.000000 8 H 3.716175 2.691830 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.4765405 5.1817110 4.9507423 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0562753651 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002046 -0.002556 -0.004586 Rot= 0.999999 -0.000351 0.000787 -0.000509 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122938452 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001035104 -0.001905264 -0.000509303 2 8 0.000185813 0.003317006 0.000616469 3 6 -0.004854775 -0.002799620 -0.000177120 4 8 0.003215896 0.001185461 0.000062737 5 1 -0.000010858 -0.000013846 0.000011213 6 1 0.000009138 0.000009578 0.000000863 7 1 0.000025463 0.000018736 -0.000002242 8 1 0.000394218 0.000187948 -0.000002616 ------------------------------------------------------------------- Cartesian Forces: Max 0.004854775 RMS 0.001577969 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003833502 RMS 0.001002511 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 262 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03355 0.09858 0.10463 0.15407 Eigenvalues --- 0.15967 0.16679 0.19319 0.24044 0.28427 Eigenvalues --- 0.33523 0.34707 0.34807 0.35039 0.36735 Eigenvalues --- 0.40238 0.920991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.87752840D-06 EMin= 1.97439326D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00429532 RMS(Int)= 0.00001481 Iteration 2 RMS(Cart)= 0.00001533 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71393 0.00001 0.00000 0.00019 0.00019 2.71412 R2 2.06337 0.00001 0.00000 0.00001 0.00001 2.06337 R3 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 R4 2.06917 -0.00002 0.00000 -0.00011 -0.00011 2.06906 R5 2.57878 0.00008 0.00000 0.00030 0.00030 2.57908 R6 2.25133 0.00006 0.00000 0.00003 0.00003 2.25136 R7 2.08642 -0.00003 0.00000 -0.00017 -0.00017 2.08625 A1 1.92301 0.00002 0.00000 0.00041 0.00041 1.92342 A2 1.85429 -0.00002 0.00000 -0.00031 -0.00031 1.85397 A3 1.93931 -0.00004 0.00000 -0.00027 -0.00027 1.93904 A4 1.91902 0.00001 0.00000 -0.00012 -0.00012 1.91891 A5 1.91825 0.00001 0.00000 0.00021 0.00021 1.91846 A6 1.90900 0.00001 0.00000 0.00007 0.00007 1.90906 A7 2.00512 -0.00003 0.00000 0.00087 0.00087 2.00599 A8 2.16324 0.00010 0.00000 0.00026 0.00024 2.16348 A9 1.96748 -0.00004 0.00000 -0.00012 -0.00014 1.96735 A10 2.15244 -0.00007 0.00000 -0.00021 -0.00023 2.15221 D1 1.16042 -0.00003 0.00000 -0.00763 -0.00763 1.15279 D2 -3.04476 -0.00001 0.00000 -0.00774 -0.00774 -3.05250 D3 -0.96994 -0.00003 0.00000 -0.00799 -0.00799 -0.97793 D4 -1.72788 -0.00383 0.00000 0.00000 0.00000 -1.72788 D5 1.42061 -0.00173 0.00000 0.01108 0.01108 1.43169 D6 -3.13398 0.00232 0.00000 0.01223 0.01223 -3.12176 Item Value Threshold Converged? Maximum Force 0.000416 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.009396 0.001800 NO RMS Displacement 0.004297 0.001200 NO Predicted change in Energy=-4.936068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080415 -0.068713 0.072492 2 8 0 1.270865 0.435459 0.698158 3 6 0 1.387407 0.149589 2.027572 4 8 0 1.113149 0.914061 2.899194 5 1 0 -0.800631 0.430333 0.481070 6 1 0 0.175735 0.155561 -0.986709 7 1 0 -0.007765 -1.151598 0.208104 8 1 0 1.782122 -0.864691 2.212619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436252 0.000000 3 C 2.361827 1.364789 0.000000 4 O 3.165853 2.257984 1.191368 0.000000 5 H 1.091890 2.082847 2.694068 3.121517 0.000000 6 H 1.086872 2.028898 3.248704 4.068698 1.784142 7 H 1.094900 2.096139 2.636296 3.572864 1.790433 8 H 2.847724 2.060429 1.103995 2.020611 3.368377 6 7 8 6 H 0.000000 7 H 1.780425 0.000000 8 H 3.722512 2.702608 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.4900619 5.1790301 4.9471915 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0398044331 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000034 -0.001717 -0.000392 Rot= 0.999999 0.000845 0.000282 0.001139 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122943402 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001043681 -0.001851469 -0.000497305 2 8 -0.000192481 0.003150329 0.000700031 3 6 -0.003551030 -0.002299936 -0.000173452 4 8 0.002698481 0.001000472 -0.000019975 5 1 0.000000624 0.000000555 0.000000337 6 1 -0.000002160 0.000000054 -0.000000106 7 1 0.000000834 0.000001100 0.000001551 8 1 0.000002049 -0.000001105 -0.000011080 ------------------------------------------------------------------- Cartesian Forces: Max 0.003551030 RMS 0.001313854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003467569 RMS 0.000899946 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 262 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.95D-06 DEPred=-4.94D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.4032D-02 Trust test= 1.00D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03335 0.09858 0.10464 0.15406 Eigenvalues --- 0.15967 0.16679 0.19319 0.24051 0.28431 Eigenvalues --- 0.33521 0.34707 0.34807 0.35038 0.36737 Eigenvalues --- 0.40238 0.920881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97962927D-03 Quartic linear search produced a step of 0.00350. Iteration 1 RMS(Cart)= 0.00013096 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71412 0.00000 0.00000 -0.00000 -0.00000 2.71412 R2 2.06337 -0.00000 0.00000 -0.00000 -0.00000 2.06337 R3 2.05389 0.00000 -0.00000 -0.00000 -0.00000 2.05389 R4 2.06906 -0.00000 -0.00000 0.00000 0.00000 2.06906 R5 2.57908 0.00000 0.00000 -0.00000 0.00000 2.57908 R6 2.25136 0.00001 0.00000 0.00000 0.00000 2.25136 R7 2.08625 -0.00000 -0.00000 0.00000 0.00000 2.08625 A1 1.92342 -0.00000 0.00000 -0.00000 -0.00000 1.92342 A2 1.85397 0.00000 -0.00000 0.00002 0.00002 1.85399 A3 1.93904 -0.00000 -0.00000 -0.00002 -0.00002 1.93902 A4 1.91891 -0.00000 -0.00000 0.00000 0.00000 1.91891 A5 1.91846 0.00000 0.00000 -0.00001 -0.00000 1.91845 A6 1.90906 0.00000 0.00000 0.00001 0.00001 1.90907 A7 2.00599 0.00001 0.00000 0.00006 0.00006 2.00605 A8 2.16348 -0.00000 0.00000 0.00001 0.00001 2.16349 A9 1.96735 -0.00000 -0.00000 -0.00008 -0.00008 1.96727 A10 2.15221 -0.00002 -0.00000 0.00007 0.00007 2.15228 D1 1.15279 -0.00000 -0.00003 0.00022 0.00019 1.15298 D2 -3.05250 0.00000 -0.00003 0.00023 0.00021 -3.05229 D3 -0.97793 0.00000 -0.00003 0.00024 0.00022 -0.97771 D4 -1.72788 -0.00347 0.00000 0.00000 0.00000 -1.72788 D5 1.43169 -0.00190 0.00004 0.00002 0.00006 1.43175 D6 -3.12176 0.00173 0.00004 0.00002 0.00007 -3.12169 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000252 0.001800 YES RMS Displacement 0.000131 0.001200 YES Predicted change in Energy=-5.890486D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4363 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3648 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.104 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2038 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2248 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.099 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9452 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9195 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3812 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9346 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9581 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7208 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3126 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 66.0498 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.8951 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.0312 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -99.0 -DE/DX = -0.0035 ! ! D5 D(1,2,3,8) 82.0297 -DE/DX = -0.0019 ! ! D6 D(2,3,4,8) -178.8634 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413795 RMS(Int)= 0.00216695 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00216690 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216690 Iteration 1 RMS(Cart)= 0.00146725 RMS(Int)= 0.00076821 Iteration 2 RMS(Cart)= 0.00052023 RMS(Int)= 0.00085158 Iteration 3 RMS(Cart)= 0.00018444 RMS(Int)= 0.00091538 Iteration 4 RMS(Cart)= 0.00006539 RMS(Int)= 0.00094129 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095085 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095429 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095551 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095594 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.080221 -0.067981 0.073095 2 8 0 1.273079 0.432920 0.696798 3 6 0 1.389823 0.149047 2.026623 4 8 0 1.103051 0.910044 2.897266 5 1 0 -0.798600 0.435182 0.481417 6 1 0 0.175500 0.153839 -0.986625 7 1 0 -0.011919 -1.150257 0.210931 8 1 0 1.790143 -0.862794 2.212995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436251 0.000000 3 C 2.361870 1.364789 0.000000 4 O 3.158901 2.258011 1.191375 0.000000 5 H 1.091890 2.082845 2.694203 3.110964 0.000000 6 H 1.086871 2.028910 3.248733 4.064087 1.784144 7 H 1.094901 2.096124 2.636249 3.564322 1.790431 8 H 2.852145 2.060360 1.103998 2.020712 3.374121 6 7 8 6 H 0.000000 7 H 1.780430 0.000000 8 H 3.725343 2.708934 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.2849181 5.1975805 4.9536925 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0630025435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002001 -0.002537 -0.004569 Rot= 0.999999 -0.000381 0.000778 -0.000535 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122850258 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000893529 -0.001696510 -0.000443073 2 8 0.000228122 0.002968125 0.000536088 3 6 -0.004428807 -0.002575859 -0.000172690 4 8 0.002888027 0.001094320 0.000074285 5 1 -0.000010469 -0.000014403 0.000010495 6 1 0.000008949 0.000009842 0.000000539 7 1 0.000026917 0.000020253 -0.000002059 8 1 0.000393732 0.000194232 -0.000003585 ------------------------------------------------------------------- Cartesian Forces: Max 0.004428807 RMS 0.001429445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003422736 RMS 0.000896869 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 263 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03335 0.09858 0.10464 0.15408 Eigenvalues --- 0.15966 0.16679 0.19319 0.24050 0.28431 Eigenvalues --- 0.33521 0.34707 0.34807 0.35038 0.36737 Eigenvalues --- 0.40238 0.920881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.00243487D-05 EMin= 1.97962404D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00430597 RMS(Int)= 0.00001512 Iteration 2 RMS(Cart)= 0.00001547 RMS(Int)= 0.00000690 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000690 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71412 0.00001 0.00000 0.00020 0.00020 2.71432 R2 2.06337 0.00001 0.00000 0.00001 0.00001 2.06338 R3 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05388 R4 2.06906 -0.00002 0.00000 -0.00012 -0.00012 2.06895 R5 2.57908 0.00007 0.00000 0.00027 0.00027 2.57934 R6 2.25137 0.00006 0.00000 0.00003 0.00003 2.25141 R7 2.08625 -0.00004 0.00000 -0.00017 -0.00017 2.08608 A1 1.92342 0.00003 0.00000 0.00041 0.00041 1.92383 A2 1.85399 -0.00001 0.00000 -0.00030 -0.00030 1.85369 A3 1.93902 -0.00004 0.00000 -0.00030 -0.00030 1.93872 A4 1.91891 0.00001 0.00000 -0.00012 -0.00012 1.91879 A5 1.91845 0.00001 0.00000 0.00021 0.00021 1.91866 A6 1.90907 0.00001 0.00000 0.00008 0.00008 1.90915 A7 2.00605 -0.00003 0.00000 0.00095 0.00095 2.00699 A8 2.16351 0.00010 0.00000 0.00027 0.00025 2.16376 A9 1.96724 -0.00004 0.00000 -0.00015 -0.00017 1.96708 A10 2.15238 -0.00008 0.00000 -0.00023 -0.00025 2.15214 D1 1.15298 -0.00003 0.00000 -0.00755 -0.00755 1.14543 D2 -3.05229 -0.00001 0.00000 -0.00764 -0.00764 -3.05993 D3 -0.97771 -0.00003 0.00000 -0.00789 -0.00789 -0.98561 D4 -1.71042 -0.00342 0.00000 0.00000 0.00000 -1.71042 D5 1.44133 -0.00150 0.00000 0.01119 0.01119 1.45252 D6 -3.13037 0.00212 0.00000 0.01235 0.01235 -3.11802 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.009363 0.001800 NO RMS Displacement 0.004307 0.001200 NO Predicted change in Energy=-5.009918D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079565 -0.068431 0.072208 2 8 0 1.273794 0.428275 0.696880 3 6 0 1.387841 0.147853 2.027816 4 8 0 1.103807 0.912622 2.896072 5 1 0 -0.798398 0.434392 0.482794 6 1 0 0.174635 0.157375 -0.986687 7 1 0 -0.013746 -1.151054 0.205976 8 1 0 1.793799 -0.861033 2.217441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436355 0.000000 3 C 2.362788 1.364930 0.000000 4 O 3.160024 2.258303 1.191393 0.000000 5 H 1.091893 2.083230 2.692366 3.109823 0.000000 6 H 1.086869 2.028777 3.249490 4.063198 1.784070 7 H 1.094839 2.095954 2.640209 3.569916 1.790516 8 H 2.858119 2.060298 1.103907 2.020515 3.377367 6 7 8 6 H 0.000000 7 H 1.780426 0.000000 8 H 3.731660 2.719801 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.3000402 5.1947563 4.9499811 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0462783558 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000093 -0.001711 -0.000337 Rot= 0.999999 0.000840 0.000275 0.001145 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122855282 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905639 -0.001642200 -0.000428698 2 8 -0.000154153 0.002797596 0.000610680 3 6 -0.003118407 -0.002059434 -0.000160026 4 8 0.002366462 0.000902386 -0.000010813 5 1 0.000001269 0.000000765 0.000001101 6 1 -0.000002331 0.000000463 -0.000000979 7 1 0.000000342 0.000001977 0.000000018 8 1 0.000001179 -0.000001554 -0.000011282 ------------------------------------------------------------------- Cartesian Forces: Max 0.003118407 RMS 0.001160640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003051433 RMS 0.000791953 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 263 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.02D-06 DEPred=-5.01D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4136D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03331 0.09858 0.10466 0.15406 Eigenvalues --- 0.15967 0.16680 0.19320 0.24056 0.28434 Eigenvalues --- 0.33520 0.34707 0.34807 0.35036 0.36741 Eigenvalues --- 0.40238 0.920761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97515600D-03 Quartic linear search produced a step of 0.00345. Iteration 1 RMS(Cart)= 0.00016709 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71432 0.00000 0.00000 -0.00000 -0.00000 2.71432 R2 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R3 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05389 R4 2.06895 -0.00000 -0.00000 -0.00001 -0.00001 2.06894 R5 2.57934 -0.00000 0.00000 -0.00002 -0.00002 2.57933 R6 2.25141 0.00001 0.00000 0.00001 0.00001 2.25141 R7 2.08608 -0.00000 -0.00000 0.00000 0.00000 2.08608 A1 1.92383 -0.00000 0.00000 -0.00002 -0.00001 1.92382 A2 1.85369 0.00000 -0.00000 0.00001 0.00001 1.85370 A3 1.93872 -0.00000 -0.00000 0.00001 0.00000 1.93872 A4 1.91879 -0.00000 -0.00000 -0.00001 -0.00001 1.91878 A5 1.91866 0.00000 0.00000 0.00001 0.00001 1.91867 A6 1.90915 0.00000 0.00000 0.00000 0.00000 1.90915 A7 2.00699 0.00001 0.00000 0.00006 0.00006 2.00705 A8 2.16376 -0.00000 0.00000 0.00000 0.00000 2.16377 A9 1.96708 -0.00000 -0.00000 -0.00008 -0.00008 1.96700 A10 2.15214 -0.00002 -0.00000 0.00008 0.00008 2.15221 D1 1.14543 -0.00000 -0.00003 -0.00030 -0.00032 1.14511 D2 -3.05993 -0.00000 -0.00003 -0.00031 -0.00034 -3.06027 D3 -0.98561 0.00000 -0.00003 -0.00030 -0.00033 -0.98594 D4 -1.71042 -0.00305 0.00000 0.00000 0.00000 -1.71042 D5 1.45252 -0.00168 0.00004 -0.00002 0.00002 1.45254 D6 -3.11802 0.00152 0.00004 -0.00002 0.00002 -3.11800 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000387 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-8.415237D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4364 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1039 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2274 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2087 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0803 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9386 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9313 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.386 -DE/DX = 0.0 ! ! A7 A(1,2,3) 114.9921 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9745 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.7052 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3083 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 65.6284 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.321 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.4711 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -98.0 -DE/DX = -0.0031 ! ! D5 D(1,2,3,8) 83.2235 -DE/DX = -0.0017 ! ! D6 D(2,3,4,8) -178.6495 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413695 RMS(Int)= 0.00216699 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00216694 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216694 Iteration 1 RMS(Cart)= 0.00146693 RMS(Int)= 0.00076825 Iteration 2 RMS(Cart)= 0.00052014 RMS(Int)= 0.00085163 Iteration 3 RMS(Cart)= 0.00018442 RMS(Int)= 0.00091543 Iteration 4 RMS(Cart)= 0.00006539 RMS(Int)= 0.00094136 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095091 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095435 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095557 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095601 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.079406 -0.067750 0.072805 2 8 0 1.276077 0.425555 0.695497 3 6 0 1.390231 0.147351 2.026881 4 8 0 1.093835 0.908746 2.893981 5 1 0 -0.796272 0.439051 0.483379 6 1 0 0.174292 0.155914 -0.986563 7 1 0 -0.017815 -1.149786 0.208495 8 1 0 1.801543 -0.859080 2.218024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436355 0.000000 3 C 2.362825 1.364922 0.000000 4 O 3.153038 2.258322 1.191401 0.000000 5 H 1.091893 2.083220 2.692263 3.099052 0.000000 6 H 1.086871 2.028783 3.249527 4.058440 1.784066 7 H 1.094836 2.095955 2.640395 3.561623 1.790520 8 H 2.862503 2.060216 1.103909 2.020638 3.382718 6 7 8 6 H 0.000000 7 H 1.780427 0.000000 8 H 3.734640 2.726313 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.0978429 5.2135142 4.9564784 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0698927676 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002037 -0.002649 -0.004588 Rot= 1.000000 -0.000336 0.000779 -0.000495 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122773474 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000751270 -0.001474276 -0.000380058 2 8 0.000266940 0.002602072 0.000451692 3 6 -0.003994397 -0.002335078 -0.000163548 4 8 0.002554596 0.000991702 0.000083762 5 1 -0.000010903 -0.000015310 0.000008771 6 1 0.000008924 0.000009370 0.000001526 7 1 0.000029325 0.000020256 0.000000641 8 1 0.000394245 0.000201266 -0.000002788 ------------------------------------------------------------------- Cartesian Forces: Max 0.003994397 RMS 0.001276016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003000332 RMS 0.000788589 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 264 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03331 0.09858 0.10466 0.15408 Eigenvalues --- 0.15967 0.16680 0.19320 0.24056 0.28434 Eigenvalues --- 0.33520 0.34707 0.34807 0.35036 0.36741 Eigenvalues --- 0.40238 0.920761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01648123D-05 EMin= 1.97515216D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00422823 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00001514 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71432 0.00001 0.00000 0.00020 0.00020 2.71451 R2 2.06338 0.00000 0.00000 0.00000 0.00000 2.06338 R3 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R4 2.06894 -0.00002 0.00000 -0.00012 -0.00012 2.06882 R5 2.57933 0.00007 0.00000 0.00024 0.00024 2.57957 R6 2.25142 0.00006 0.00000 0.00004 0.00004 2.25146 R7 2.08609 -0.00004 0.00000 -0.00018 -0.00018 2.08591 A1 1.92382 0.00003 0.00000 0.00043 0.00043 1.92424 A2 1.85370 -0.00001 0.00000 -0.00028 -0.00028 1.85342 A3 1.93872 -0.00004 0.00000 -0.00035 -0.00035 1.93837 A4 1.91878 0.00001 0.00000 -0.00011 -0.00011 1.91867 A5 1.91867 0.00001 0.00000 0.00021 0.00021 1.91888 A6 1.90915 0.00001 0.00000 0.00009 0.00009 1.90924 A7 2.00705 -0.00002 0.00000 0.00102 0.00102 2.00807 A8 2.16379 0.00010 0.00000 0.00029 0.00027 2.16407 A9 1.96696 -0.00004 0.00000 -0.00018 -0.00020 1.96677 A10 2.15234 -0.00008 0.00000 -0.00025 -0.00027 2.15207 D1 1.14511 -0.00003 0.00000 -0.00719 -0.00719 1.13792 D2 -3.06027 -0.00001 0.00000 -0.00726 -0.00726 -3.06752 D3 -0.98594 -0.00003 0.00000 -0.00750 -0.00750 -0.99344 D4 -1.69297 -0.00300 0.00000 0.00000 0.00000 -1.69297 D5 1.46213 -0.00127 0.00000 0.01132 0.01132 1.47344 D6 -3.12668 0.00191 0.00000 0.01249 0.01249 -3.11419 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.008999 0.001800 NO RMS Displacement 0.004229 0.001200 NO Predicted change in Energy=-5.080502D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078702 -0.068168 0.071906 2 8 0 1.276660 0.420962 0.695655 3 6 0 1.388262 0.146101 2.028082 4 8 0 1.094588 0.911167 2.892904 5 1 0 -0.796155 0.438384 0.484535 6 1 0 0.173554 0.159280 -0.986655 7 1 0 -0.019744 -1.150509 0.203733 8 1 0 1.805430 -0.857216 2.222340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436459 0.000000 3 C 2.363786 1.365051 0.000000 4 O 3.154228 2.258618 1.191422 0.000000 5 H 1.091894 2.083612 2.690659 3.098174 0.000000 6 H 1.086867 2.028666 3.250281 4.057661 1.783994 7 H 1.094775 2.095751 2.644225 3.567056 1.790598 8 H 2.868546 2.060122 1.103816 2.020428 3.386265 6 7 8 6 H 0.000000 7 H 1.780430 0.000000 8 H 3.740846 2.737162 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 28.1144852 5.2105380 4.9526001 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0528428135 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000180 -0.001651 -0.000270 Rot= 0.999999 0.000803 0.000264 0.001124 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122778567 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000767411 -0.001422934 -0.000361050 2 8 -0.000119132 0.002427369 0.000520020 3 6 -0.002676148 -0.001801336 -0.000143594 4 8 0.002027920 0.000794626 -0.000003527 5 1 0.000001584 0.000000842 0.000001506 6 1 -0.000002307 0.000000722 -0.000001429 7 1 0.000000048 0.000002516 -0.000000953 8 1 0.000000623 -0.000001804 -0.000010972 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676148 RMS 0.001001915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002623967 RMS 0.000681021 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 264 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.09D-06 DEPred=-5.08D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 8.4853D-01 6.3396D-02 Trust test= 1.00D+00 RLast= 2.11D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03337 0.09859 0.10467 0.15407 Eigenvalues --- 0.15969 0.16681 0.19321 0.24060 0.28436 Eigenvalues --- 0.33519 0.34707 0.34807 0.35035 0.36747 Eigenvalues --- 0.40238 0.920641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96550935D-03 Quartic linear search produced a step of 0.00316. Iteration 1 RMS(Cart)= 0.00034010 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71451 0.00000 0.00000 -0.00000 -0.00000 2.71451 R2 2.06338 -0.00000 0.00000 -0.00000 -0.00000 2.06338 R3 2.05388 0.00000 -0.00000 0.00001 0.00001 2.05389 R4 2.06882 -0.00000 -0.00000 -0.00001 -0.00001 2.06881 R5 2.57957 -0.00000 0.00000 -0.00003 -0.00003 2.57955 R6 2.25146 0.00001 0.00000 0.00001 0.00001 2.25147 R7 2.08591 -0.00000 -0.00000 0.00000 0.00000 2.08591 A1 1.92424 -0.00000 0.00000 -0.00002 -0.00002 1.92422 A2 1.85342 0.00000 -0.00000 -0.00000 -0.00000 1.85342 A3 1.93837 0.00000 -0.00000 0.00002 0.00002 1.93839 A4 1.91867 -0.00000 -0.00000 -0.00002 -0.00002 1.91865 A5 1.91888 0.00000 0.00000 0.00002 0.00002 1.91890 A6 1.90924 -0.00000 0.00000 -0.00000 -0.00000 1.90924 A7 2.00807 0.00001 0.00000 0.00005 0.00006 2.00812 A8 2.16407 -0.00000 0.00000 -0.00000 -0.00000 2.16406 A9 1.96677 -0.00000 -0.00000 -0.00008 -0.00008 1.96669 A10 2.15207 -0.00002 -0.00000 0.00008 0.00008 2.15215 D1 1.13792 -0.00000 -0.00002 -0.00062 -0.00064 1.13728 D2 -3.06752 -0.00000 -0.00002 -0.00065 -0.00067 -3.06820 D3 -0.99344 -0.00000 -0.00002 -0.00064 -0.00066 -0.99411 D4 -1.69297 -0.00262 0.00000 0.00000 0.00000 -1.69297 D5 1.47344 -0.00144 0.00004 -0.00004 -0.00000 1.47344 D6 -3.11419 0.00131 0.00004 -0.00004 -0.00000 -3.11419 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-1.837123D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4365 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0948 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1914 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1038 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.251 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1933 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0602 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9317 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9437 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.3914 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.0537 -DE/DX = 0.0 ! ! A8 A(2,3,4) 123.9918 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6874 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3047 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 65.1978 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.7562 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.92 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -97.0 -DE/DX = -0.0026 ! ! D5 D(1,2,3,8) 84.4222 -DE/DX = -0.0014 ! ! D6 D(2,3,4,8) -178.43 -DE/DX = 0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413584 RMS(Int)= 0.00216703 Iteration 2 RMS(Cart)= 0.00001507 RMS(Int)= 0.00216698 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216698 Iteration 1 RMS(Cart)= 0.00146659 RMS(Int)= 0.00076830 Iteration 2 RMS(Cart)= 0.00052003 RMS(Int)= 0.00085168 Iteration 3 RMS(Cart)= 0.00018439 RMS(Int)= 0.00091550 Iteration 4 RMS(Cart)= 0.00006538 RMS(Int)= 0.00094143 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095099 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095442 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095565 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095608 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.078565 -0.067518 0.072500 2 8 0 1.278973 0.418125 0.694264 3 6 0 1.390630 0.145627 2.027157 4 8 0 1.084711 0.907341 2.890705 5 1 0 -0.793968 0.442925 0.485255 6 1 0 0.173157 0.157975 -0.986505 7 1 0 -0.023766 -1.149279 0.206068 8 1 0 1.812994 -0.855197 2.223056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436460 0.000000 3 C 2.363817 1.365038 0.000000 4 O 3.147214 2.258634 1.191432 0.000000 5 H 1.091894 2.083598 2.690412 3.087281 0.000000 6 H 1.086871 2.028668 3.250317 4.052807 1.783986 7 H 1.094769 2.095762 2.644554 3.558888 1.790606 8 H 2.872903 2.060032 1.103819 2.020568 3.391360 6 7 8 6 H 0.000000 7 H 1.780428 0.000000 8 H 3.743911 2.743795 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.9152210 5.2294823 4.9590822 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0767787795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.002046 -0.002721 -0.004593 Rot= 1.000000 -0.000313 0.000777 -0.000474 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122708396 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000609914 -0.001244413 -0.000317050 2 8 0.000301667 0.002218399 0.000368758 3 6 -0.003548719 -0.002076207 -0.000152484 4 8 0.002213893 0.000880673 0.000091303 5 1 -0.000010945 -0.000016092 0.000007434 6 1 0.000008724 0.000009059 0.000002035 7 1 0.000031487 0.000020601 0.000002688 8 1 0.000393978 0.000207981 -0.000002687 ------------------------------------------------------------------- Cartesian Forces: Max 0.003548719 RMS 0.001117706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566958 RMS 0.000677898 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 265 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03337 0.09858 0.10467 0.15410 Eigenvalues --- 0.15969 0.16681 0.19321 0.24059 0.28437 Eigenvalues --- 0.33519 0.34707 0.34807 0.35035 0.36747 Eigenvalues --- 0.40238 0.920641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02900527D-05 EMin= 1.96551037D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00431788 RMS(Int)= 0.00001569 Iteration 2 RMS(Cart)= 0.00001571 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71452 0.00001 0.00000 0.00020 0.00020 2.71472 R2 2.06338 0.00000 0.00000 -0.00000 -0.00000 2.06338 R3 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R4 2.06881 -0.00002 0.00000 -0.00013 -0.00013 2.06869 R5 2.57955 0.00006 0.00000 0.00020 0.00020 2.57975 R6 2.25148 0.00006 0.00000 0.00005 0.00005 2.25153 R7 2.08592 -0.00004 0.00000 -0.00018 -0.00018 2.08574 A1 1.92422 0.00003 0.00000 0.00042 0.00042 1.92465 A2 1.85342 -0.00001 0.00000 -0.00026 -0.00026 1.85316 A3 1.93839 -0.00005 0.00000 -0.00038 -0.00038 1.93801 A4 1.91865 0.00001 0.00000 -0.00012 -0.00012 1.91854 A5 1.91890 0.00001 0.00000 0.00021 0.00021 1.91911 A6 1.90924 0.00001 0.00000 0.00010 0.00010 1.90934 A7 2.00812 -0.00002 0.00000 0.00108 0.00108 2.00921 A8 2.16410 0.00010 0.00000 0.00030 0.00028 2.16438 A9 1.96665 -0.00004 0.00000 -0.00022 -0.00024 1.96641 A10 2.15231 -0.00008 0.00000 -0.00026 -0.00028 2.15203 D1 1.13728 -0.00003 0.00000 -0.00738 -0.00738 1.12989 D2 -3.06820 -0.00001 0.00000 -0.00745 -0.00745 -3.07565 D3 -0.99411 -0.00003 0.00000 -0.00769 -0.00769 -1.00180 D4 -1.67552 -0.00257 0.00000 0.00000 0.00000 -1.67552 D5 1.48303 -0.00103 0.00000 0.01139 0.01139 1.49442 D6 -3.12287 0.00170 0.00000 0.01258 0.01258 -3.11030 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.009269 0.001800 NO RMS Displacement 0.004319 0.001200 NO Predicted change in Energy=-5.143607D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077847 -0.067961 0.071587 2 8 0 1.279526 0.413408 0.694460 3 6 0 1.388664 0.144357 2.028373 4 8 0 1.085553 0.909855 2.889600 5 1 0 -0.793857 0.442175 0.486464 6 1 0 0.172415 0.161452 -0.986575 7 1 0 -0.025704 -1.150025 0.201163 8 1 0 1.816852 -0.853261 2.227428 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436565 0.000000 3 C 2.364812 1.365146 0.000000 4 O 3.148459 2.258921 1.191459 0.000000 5 H 1.091893 2.083988 2.688787 3.086417 0.000000 6 H 1.086867 2.028560 3.251072 4.051995 1.783909 7 H 1.094703 2.095540 2.648501 3.564504 1.790685 8 H 2.878973 2.059893 1.103726 2.020359 3.394836 6 7 8 6 H 0.000000 7 H 1.780434 0.000000 8 H 3.750151 2.754783 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.9332540 5.2263936 4.9550830 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0596835762 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.40D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000202 -0.001694 -0.000234 Rot= 0.999999 0.000827 0.000261 0.001156 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122713553 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000629063 -0.001189617 -0.000297785 2 8 -0.000088080 0.002040521 0.000424959 3 6 -0.002227430 -0.001526870 -0.000122229 4 8 0.001685328 0.000675085 0.000001835 5 1 0.000000921 0.000000540 0.000000752 6 1 -0.000002186 0.000000082 -0.000000355 7 1 0.000000905 0.000001253 0.000001090 8 1 0.000001479 -0.000000993 -0.000008268 ------------------------------------------------------------------- Cartesian Forces: Max 0.002227430 RMS 0.000838042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002185971 RMS 0.000567352 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 265 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.16D-06 DEPred=-5.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4277D-02 Trust test= 1.00D+00 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03326 0.09859 0.10469 0.15406 Eigenvalues --- 0.15969 0.16681 0.19321 0.24064 0.28435 Eigenvalues --- 0.33518 0.34707 0.34807 0.35034 0.36748 Eigenvalues --- 0.40238 0.920531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96671656D-03 Quartic linear search produced a step of 0.00318. Iteration 1 RMS(Cart)= 0.00003400 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71472 0.00000 0.00000 -0.00000 -0.00000 2.71471 R2 2.06338 -0.00000 -0.00000 -0.00000 -0.00000 2.06338 R3 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R4 2.06869 -0.00000 -0.00000 -0.00000 -0.00000 2.06869 R5 2.57975 -0.00000 0.00000 -0.00001 -0.00001 2.57975 R6 2.25153 0.00001 0.00000 0.00000 0.00001 2.25154 R7 2.08574 -0.00000 -0.00000 0.00000 0.00000 2.08574 A1 1.92465 -0.00000 0.00000 -0.00001 -0.00001 1.92464 A2 1.85316 0.00000 -0.00000 0.00002 0.00002 1.85317 A3 1.93801 -0.00000 -0.00000 -0.00001 -0.00001 1.93800 A4 1.91854 -0.00000 -0.00000 -0.00000 -0.00000 1.91854 A5 1.91911 0.00000 0.00000 0.00000 0.00000 1.91911 A6 1.90934 0.00000 0.00000 0.00001 0.00001 1.90934 A7 2.00921 0.00001 0.00000 0.00004 0.00005 2.00925 A8 2.16438 -0.00000 0.00000 0.00002 0.00002 2.16439 A9 1.96641 -0.00000 -0.00000 -0.00006 -0.00006 1.96635 A10 2.15203 -0.00002 -0.00000 0.00005 0.00005 2.15208 D1 1.12989 -0.00000 -0.00002 0.00002 -0.00000 1.12989 D2 -3.07565 -0.00000 -0.00002 0.00003 0.00000 -3.07564 D3 -1.00180 0.00000 -0.00002 0.00004 0.00001 -1.00179 D4 -1.67552 -0.00219 0.00000 0.00000 0.00000 -1.67552 D5 1.49442 -0.00120 0.00004 0.00000 0.00004 1.49446 D6 -3.11030 0.00109 0.00004 0.00000 0.00004 -3.11026 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000034 0.001200 YES Predicted change in Energy=-3.598516D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4366 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0947 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1037 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.274 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.178 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.04 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.924 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9571 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.397 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.119 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0096 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6671 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3022 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 64.7381 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -176.2216 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -57.3988 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -96.0 -DE/DX = -0.0022 ! ! D5 D(1,2,3,8) 85.624 -DE/DX = -0.0012 ! ! D6 D(2,3,4,8) -178.207 -DE/DX = 0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413459 RMS(Int)= 0.00216706 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00216701 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216701 Iteration 1 RMS(Cart)= 0.00146620 RMS(Int)= 0.00076835 Iteration 2 RMS(Cart)= 0.00051992 RMS(Int)= 0.00085174 Iteration 3 RMS(Cart)= 0.00018436 RMS(Int)= 0.00091557 Iteration 4 RMS(Cart)= 0.00006537 RMS(Int)= 0.00094150 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095106 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095450 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095572 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095616 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.077679 -0.067243 0.072185 2 8 0 1.281698 0.410771 0.693121 3 6 0 1.391030 0.143855 2.027443 4 8 0 1.075603 0.905639 2.887549 5 1 0 -0.791735 0.446956 0.486850 6 1 0 0.172184 0.159808 -0.986492 7 1 0 -0.029825 -1.148661 0.203910 8 1 0 1.824662 -0.851124 2.227934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436565 0.000000 3 C 2.364844 1.365143 0.000000 4 O 3.141437 2.258957 1.191466 0.000000 5 H 1.091893 2.083983 2.688822 3.075825 0.000000 6 H 1.086867 2.028572 3.251100 4.047299 1.783909 7 H 1.094702 2.095530 2.648528 3.555845 1.790686 8 H 2.883344 2.059815 1.103728 2.020494 3.400282 6 7 8 6 H 0.000000 7 H 1.780437 0.000000 8 H 3.753026 2.761217 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.7369452 5.2454622 4.9614948 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0835401857 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.43D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001947 -0.002609 -0.004547 Rot= 0.999999 -0.000396 0.000762 -0.000546 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122655294 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000470270 -0.001012378 -0.000250475 2 8 0.000332827 0.001817273 0.000291385 3 6 -0.003091060 -0.001798666 -0.000142283 4 8 0.001865071 0.000763930 0.000097279 5 1 -0.000009895 -0.000016469 0.000007397 6 1 0.000008556 0.000009800 0.000000861 7 1 0.000032310 0.000022955 0.000001244 8 1 0.000391920 0.000213554 -0.000005407 ------------------------------------------------------------------- Cartesian Forces: Max 0.003091060 RMS 0.000955031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002123715 RMS 0.000565253 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 266 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03326 0.09859 0.10469 0.15410 Eigenvalues --- 0.15969 0.16681 0.19321 0.24063 0.28435 Eigenvalues --- 0.33518 0.34707 0.34807 0.35034 0.36748 Eigenvalues --- 0.40238 0.920531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04113034D-05 EMin= 1.96671639D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00455182 RMS(Int)= 0.00001641 Iteration 2 RMS(Cart)= 0.00001712 RMS(Int)= 0.00000719 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000719 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71471 0.00002 0.00000 0.00020 0.00020 2.71492 R2 2.06338 0.00000 0.00000 -0.00001 -0.00001 2.06337 R3 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R4 2.06869 -0.00003 0.00000 -0.00014 -0.00014 2.06855 R5 2.57975 0.00004 0.00000 0.00015 0.00015 2.57990 R6 2.25154 0.00007 0.00000 0.00007 0.00007 2.25161 R7 2.08574 -0.00004 0.00000 -0.00018 -0.00018 2.08557 A1 1.92464 0.00003 0.00000 0.00041 0.00041 1.92505 A2 1.85317 -0.00001 0.00000 -0.00027 -0.00027 1.85291 A3 1.93800 -0.00005 0.00000 -0.00037 -0.00037 1.93763 A4 1.91854 0.00001 0.00000 -0.00013 -0.00013 1.91840 A5 1.91911 0.00001 0.00000 0.00024 0.00024 1.91935 A6 1.90934 0.00001 0.00000 0.00010 0.00010 1.90945 A7 2.00925 -0.00002 0.00000 0.00115 0.00115 2.01040 A8 2.16443 0.00010 0.00000 0.00030 0.00028 2.16471 A9 1.96630 -0.00004 0.00000 -0.00026 -0.00028 1.96602 A10 2.15226 -0.00008 0.00000 -0.00025 -0.00027 2.15199 D1 1.12989 -0.00003 0.00000 -0.00802 -0.00802 1.12187 D2 -3.07564 -0.00001 0.00000 -0.00811 -0.00812 -3.08376 D3 -1.00179 -0.00003 0.00000 -0.00835 -0.00835 -1.01014 D4 -1.65806 -0.00212 0.00000 0.00000 0.00000 -1.65806 D5 1.50405 -0.00078 0.00000 0.01143 0.01143 1.51548 D6 -3.11894 0.00148 0.00000 0.01262 0.01262 -3.10632 Item Value Threshold Converged? Maximum Force 0.000425 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.010055 0.001800 NO RMS Displacement 0.004553 0.001200 NO Predicted change in Energy=-5.204754D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076973 -0.067758 0.071257 2 8 0 1.282300 0.405785 0.693327 3 6 0 1.389059 0.142592 2.028678 4 8 0 1.076614 0.908455 2.886295 5 1 0 -0.791571 0.445954 0.488335 6 1 0 0.171336 0.163625 -0.986494 7 1 0 -0.031701 -1.149510 0.198589 8 1 0 1.828287 -0.849143 2.232512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436673 0.000000 3 C 2.365864 1.365222 0.000000 4 O 3.142724 2.259224 1.191501 0.000000 5 H 1.091889 2.084365 2.686974 3.074774 0.000000 6 H 1.086867 2.028467 3.251853 4.046331 1.783822 7 H 1.094628 2.095306 2.652793 3.561930 1.790771 8 H 2.889409 2.059620 1.103634 2.020295 3.403393 6 7 8 6 H 0.000000 7 H 1.780440 0.000000 8 H 3.759412 2.772475 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.7562312 5.2422959 4.9574137 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0666331758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.44D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000174 -0.001824 -0.000220 Rot= 0.999999 0.000901 0.000264 0.001230 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122660509 A.U. after 8 cycles NFock= 8 Conv=0.67D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000492165 -0.000948579 -0.000235397 2 8 -0.000061357 0.001636730 0.000331164 3 6 -0.001769938 -0.001234920 -0.000098957 4 8 0.001337128 0.000547027 0.000005487 5 1 0.000000530 0.000000341 0.000000289 6 1 -0.000002259 -0.000000485 0.000000401 7 1 0.000001648 0.000000168 0.000002793 8 1 0.000002083 -0.000000283 -0.000005780 ------------------------------------------------------------------- Cartesian Forces: Max 0.001769938 RMS 0.000669094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001738342 RMS 0.000451184 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 266 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-06 DEPred=-5.20D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6548D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.03301 0.09859 0.10470 0.15405 Eigenvalues --- 0.15968 0.16681 0.19321 0.24066 0.28429 Eigenvalues --- 0.33517 0.34707 0.34807 0.35033 0.36746 Eigenvalues --- 0.40240 0.920431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97733933D-03 Quartic linear search produced a step of 0.00288. Iteration 1 RMS(Cart)= 0.00029563 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71492 -0.00000 0.00000 -0.00000 -0.00000 2.71492 R2 2.06337 -0.00000 -0.00000 -0.00000 -0.00000 2.06337 R3 2.05388 -0.00000 -0.00000 -0.00001 -0.00001 2.05388 R4 2.06855 0.00000 -0.00000 0.00001 0.00001 2.06855 R5 2.57990 0.00000 0.00000 0.00001 0.00001 2.57990 R6 2.25161 0.00001 0.00000 0.00000 0.00000 2.25161 R7 2.08557 -0.00000 -0.00000 0.00000 0.00000 2.08557 A1 1.92505 -0.00000 0.00000 0.00000 0.00000 1.92505 A2 1.85291 0.00000 -0.00000 0.00003 0.00003 1.85294 A3 1.93763 -0.00001 -0.00000 -0.00004 -0.00004 1.93758 A4 1.91840 -0.00000 -0.00000 0.00001 0.00001 1.91841 A5 1.91935 0.00000 0.00000 -0.00002 -0.00001 1.91934 A6 1.90945 0.00000 0.00000 0.00001 0.00001 1.90946 A7 2.01040 0.00001 0.00000 0.00004 0.00004 2.01044 A8 2.16471 0.00000 0.00000 0.00003 0.00003 2.16474 A9 1.96602 -0.00000 -0.00000 -0.00005 -0.00005 1.96597 A10 2.15199 -0.00002 -0.00000 0.00002 0.00002 2.15201 D1 1.12187 -0.00000 -0.00002 0.00052 0.00050 1.12237 D2 -3.08376 0.00000 -0.00002 0.00056 0.00053 -3.08323 D3 -1.01014 0.00000 -0.00002 0.00057 0.00054 -1.00960 D4 -1.65806 -0.00174 0.00000 0.00000 0.00000 -1.65806 D5 1.51548 -0.00095 0.00003 0.00004 0.00007 1.51555 D6 -3.10632 0.00087 0.00004 0.00004 0.00008 -3.10624 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000594 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.266090D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4367 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1036 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2973 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1636 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.0178 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9163 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9708 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4032 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.1875 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0287 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6445 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3001 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 64.2784 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -176.6863 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -57.8767 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -95.0 -DE/DX = -0.0017 ! ! D5 D(1,2,3,8) 86.8304 -DE/DX = -0.001 ! ! D6 D(2,3,4,8) -177.9788 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413325 RMS(Int)= 0.00216711 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00216706 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216706 Iteration 1 RMS(Cart)= 0.00146579 RMS(Int)= 0.00076841 Iteration 2 RMS(Cart)= 0.00051980 RMS(Int)= 0.00085181 Iteration 3 RMS(Cart)= 0.00018433 RMS(Int)= 0.00091565 Iteration 4 RMS(Cart)= 0.00006536 RMS(Int)= 0.00094159 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095115 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095459 Iteration 7 RMS(Cart)= 0.00000291 RMS(Int)= 0.00095582 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095625 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076783 -0.066985 0.071857 2 8 0 1.284360 0.403302 0.692029 3 6 0 1.391418 0.142067 2.027746 4 8 0 1.066615 0.903908 2.884360 5 1 0 -0.789493 0.450926 0.488455 6 1 0 0.171235 0.161712 -0.986468 7 1 0 -0.035897 -1.148037 0.201663 8 1 0 1.836275 -0.846893 2.232859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436672 0.000000 3 C 2.365897 1.365227 0.000000 4 O 3.135693 2.259277 1.191506 0.000000 5 H 1.091889 2.084366 2.687226 3.064423 0.000000 6 H 1.086865 2.028489 3.251879 4.041765 1.783828 7 H 1.094632 2.095278 2.652579 3.552868 1.790765 8 H 2.893786 2.059552 1.103636 2.020429 3.409097 6 7 8 6 H 0.000000 7 H 1.780449 0.000000 8 H 3.762141 2.778755 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.5628645 5.2614861 4.9637632 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0904533208 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.47D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001867 -0.002522 -0.004510 Rot= 0.999999 -0.000464 0.000750 -0.000604 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122614420 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000331745 -0.000771496 -0.000185254 2 8 0.000359775 0.001399954 0.000213991 3 6 -0.002625427 -0.001503702 -0.000129818 4 8 0.001511405 0.000637715 0.000101573 5 1 -0.000009061 -0.000016940 0.000007097 6 1 0.000008553 0.000010406 0.000000029 7 1 0.000033278 0.000024967 0.000000278 8 1 0.000389733 0.000219096 -0.000007896 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625427 RMS 0.000789228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671195 RMS 0.000451517 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 267 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00198 0.03301 0.09860 0.10470 0.15409 Eigenvalues --- 0.15968 0.16681 0.19321 0.24065 0.28430 Eigenvalues --- 0.33516 0.34707 0.34807 0.35033 0.36746 Eigenvalues --- 0.40240 0.920431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05143294D-05 EMin= 1.97733251D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00455951 RMS(Int)= 0.00001664 Iteration 2 RMS(Cart)= 0.00001727 RMS(Int)= 0.00000728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000728 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71492 0.00002 0.00000 0.00021 0.00021 2.71512 R2 2.06337 0.00000 0.00000 -0.00001 -0.00001 2.06336 R3 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R4 2.06855 -0.00003 0.00000 -0.00015 -0.00015 2.06841 R5 2.57990 0.00003 0.00000 0.00012 0.00012 2.58002 R6 2.25162 0.00007 0.00000 0.00008 0.00008 2.25169 R7 2.08557 -0.00004 0.00000 -0.00018 -0.00018 2.08539 A1 1.92505 0.00003 0.00000 0.00042 0.00042 1.92547 A2 1.85294 -0.00001 0.00000 -0.00025 -0.00025 1.85269 A3 1.93758 -0.00005 0.00000 -0.00041 -0.00041 1.93718 A4 1.91842 0.00001 0.00000 -0.00013 -0.00013 1.91828 A5 1.91934 0.00001 0.00000 0.00024 0.00024 1.91958 A6 1.90946 0.00001 0.00000 0.00011 0.00011 1.90957 A7 2.01044 -0.00002 0.00000 0.00120 0.00120 2.01164 A8 2.16478 0.00010 0.00000 0.00031 0.00029 2.16508 A9 1.96591 -0.00005 0.00000 -0.00030 -0.00032 1.96559 A10 2.15223 -0.00008 0.00000 -0.00027 -0.00029 2.15194 D1 1.12237 -0.00003 0.00000 -0.00799 -0.00799 1.11438 D2 -3.08323 -0.00001 0.00000 -0.00807 -0.00807 -3.09129 D3 -1.00960 -0.00003 0.00000 -0.00830 -0.00830 -1.01790 D4 -1.64061 -0.00167 0.00000 0.00000 0.00000 -1.64061 D5 1.52514 -0.00053 0.00000 0.01150 0.01150 1.53664 D6 -3.11492 0.00126 0.00000 0.01270 0.01270 -3.10221 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.010038 0.001800 NO RMS Displacement 0.004561 0.001200 NO Predicted change in Energy=-5.256594D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.076054 -0.067502 0.070922 2 8 0 1.284896 0.398275 0.692285 3 6 0 1.389454 0.140772 2.028987 4 8 0 1.067672 0.906713 2.883137 5 1 0 -0.789362 0.449925 0.489890 6 1 0 0.170438 0.165516 -0.986465 7 1 0 -0.037809 -1.148868 0.196351 8 1 0 1.839955 -0.844833 2.237394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436781 0.000000 3 C 2.366942 1.365288 0.000000 4 O 3.137029 2.259541 1.191545 0.000000 5 H 1.091884 2.084749 2.685448 3.063472 0.000000 6 H 1.086864 2.028397 3.252624 4.040819 1.783740 7 H 1.094555 2.095030 2.656841 3.558977 1.790848 8 H 2.899861 2.059313 1.103541 2.020227 3.412254 6 7 8 6 H 0.000000 7 H 1.780457 0.000000 8 H 3.768470 2.790035 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.5833072 5.2582167 4.9595753 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0735128548 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.48D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000217 -0.001822 -0.000175 Rot= 0.999999 0.000899 0.000258 0.001239 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122619687 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000357462 -0.000707196 -0.000168764 2 8 -0.000038213 0.001216066 0.000244009 3 6 -0.001301648 -0.000924106 -0.000077544 4 8 0.000981624 0.000413864 0.000007854 5 1 0.000001256 0.000000593 0.000001224 6 1 -0.000002114 0.000000238 -0.000000692 7 1 0.000000755 0.000001556 0.000000320 8 1 0.000000878 -0.000001014 -0.000006407 ------------------------------------------------------------------- Cartesian Forces: Max 0.001301648 RMS 0.000495204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282074 RMS 0.000332772 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 267 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.27D-06 DEPred=-5.26D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-02 DXNew= 8.4853D-01 6.6665D-02 Trust test= 1.00D+00 RLast= 2.22D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03300 0.09860 0.10471 0.15405 Eigenvalues --- 0.15969 0.16682 0.19322 0.24068 0.28424 Eigenvalues --- 0.33516 0.34707 0.34807 0.35032 0.36747 Eigenvalues --- 0.40238 0.920321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97370796D-03 Quartic linear search produced a step of 0.00295. Iteration 1 RMS(Cart)= 0.00013217 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71512 0.00000 0.00000 -0.00000 -0.00000 2.71512 R2 2.06336 -0.00000 -0.00000 -0.00000 -0.00000 2.06336 R3 2.05388 0.00000 -0.00000 0.00000 0.00000 2.05388 R4 2.06841 -0.00000 -0.00000 -0.00001 -0.00001 2.06840 R5 2.58002 -0.00000 0.00000 -0.00001 -0.00001 2.58001 R6 2.25169 0.00001 0.00000 0.00001 0.00001 2.25170 R7 2.08539 -0.00000 -0.00000 0.00000 0.00000 2.08539 A1 1.92547 -0.00000 0.00000 -0.00001 -0.00001 1.92545 A2 1.85269 0.00000 -0.00000 0.00001 0.00001 1.85270 A3 1.93718 -0.00000 -0.00000 0.00000 -0.00000 1.93718 A4 1.91828 -0.00000 -0.00000 -0.00001 -0.00001 1.91828 A5 1.91958 0.00000 0.00000 0.00001 0.00001 1.91959 A6 1.90957 0.00000 0.00000 0.00000 0.00000 1.90957 A7 2.01164 0.00001 0.00000 0.00003 0.00004 2.01168 A8 2.16508 0.00000 0.00000 0.00001 0.00002 2.16509 A9 1.96559 -0.00000 -0.00000 -0.00005 -0.00005 1.96553 A10 2.15194 -0.00002 -0.00000 0.00004 0.00003 2.15198 D1 1.11438 -0.00000 -0.00002 -0.00024 -0.00026 1.11412 D2 -3.09129 -0.00000 -0.00002 -0.00025 -0.00027 -3.09157 D3 -1.01790 0.00000 -0.00002 -0.00024 -0.00026 -1.01816 D4 -1.64061 -0.00128 0.00000 0.00000 0.00000 -1.64061 D5 1.53664 -0.00070 0.00003 -0.00002 0.00001 1.53665 D6 -3.10221 0.00064 0.00004 -0.00002 0.00002 -3.10220 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000300 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-5.824401D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4368 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0946 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1915 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1035 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3211 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1512 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9921 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9095 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9837 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4103 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.2586 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0497 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.6198 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2972 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 63.8493 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -177.1181 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.3212 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -94.0 -DE/DX = -0.0013 ! ! D5 D(1,2,3,8) 88.0429 -DE/DX = -0.0007 ! ! D6 D(2,3,4,8) -177.7437 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413186 RMS(Int)= 0.00216718 Iteration 2 RMS(Cart)= 0.00001503 RMS(Int)= 0.00216713 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216713 Iteration 1 RMS(Cart)= 0.00146540 RMS(Int)= 0.00076850 Iteration 2 RMS(Cart)= 0.00051969 RMS(Int)= 0.00085191 Iteration 3 RMS(Cart)= 0.00018430 RMS(Int)= 0.00091576 Iteration 4 RMS(Cart)= 0.00006536 RMS(Int)= 0.00094171 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095128 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095472 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095594 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095638 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075910 -0.066807 0.071517 2 8 0 1.287061 0.395528 0.690951 3 6 0 1.391785 0.140305 2.028069 4 8 0 1.057852 0.902431 2.880978 5 1 0 -0.787165 0.454610 0.490366 6 1 0 0.170183 0.163991 -0.986369 7 1 0 -0.041890 -1.147513 0.198963 8 1 0 1.847562 -0.842544 2.238025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436781 0.000000 3 C 2.366964 1.365280 0.000000 4 O 3.129969 2.259580 1.191553 0.000000 5 H 1.091884 2.084740 2.685357 3.052811 0.000000 6 H 1.086866 2.028406 3.252647 4.036040 1.783738 7 H 1.094552 2.095028 2.656978 3.550339 1.790851 8 H 2.904182 2.059228 1.103543 2.020388 3.417412 6 7 8 6 H 0.000000 7 H 1.780458 0.000000 8 H 3.771396 2.796571 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.3927756 5.2775957 4.9659423 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0978332307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.51D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001924 -0.002681 -0.004533 Rot= 0.999999 -0.000390 0.000753 -0.000540 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122585993 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000194571 -0.000514397 -0.000127872 2 8 0.000381321 0.000967739 0.000131503 3 6 -0.002157376 -0.001193859 -0.000111379 4 8 0.001157077 0.000498665 0.000103995 5 1 -0.000009347 -0.000017906 0.000005330 6 1 0.000008134 0.000009489 0.000001193 7 1 0.000036140 0.000024084 0.000004148 8 1 0.000389480 0.000226186 -0.000006919 ------------------------------------------------------------------- Cartesian Forces: Max 0.002157376 RMS 0.000622954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001210566 RMS 0.000338685 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 268 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03300 0.09860 0.10471 0.15408 Eigenvalues --- 0.15969 0.16682 0.19322 0.24067 0.28424 Eigenvalues --- 0.33516 0.34707 0.34807 0.35032 0.36747 Eigenvalues --- 0.40238 0.920321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06120804D-05 EMin= 1.97370231D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00435434 RMS(Int)= 0.00001647 Iteration 2 RMS(Cart)= 0.00001624 RMS(Int)= 0.00000743 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000743 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71512 0.00002 0.00000 0.00021 0.00021 2.71533 R2 2.06336 0.00000 0.00000 -0.00001 -0.00001 2.06335 R3 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06840 -0.00003 0.00000 -0.00014 -0.00014 2.06827 R5 2.58001 0.00003 0.00000 0.00010 0.00010 2.58011 R6 2.25171 0.00007 0.00000 0.00008 0.00008 2.25179 R7 2.08539 -0.00004 0.00000 -0.00018 -0.00018 2.08521 A1 1.92545 0.00003 0.00000 0.00043 0.00043 1.92588 A2 1.85270 -0.00001 0.00000 -0.00021 -0.00021 1.85249 A3 1.93718 -0.00006 0.00000 -0.00048 -0.00048 1.93670 A4 1.91828 0.00001 0.00000 -0.00011 -0.00011 1.91816 A5 1.91959 0.00001 0.00000 0.00022 0.00022 1.91981 A6 1.90957 0.00001 0.00000 0.00013 0.00013 1.90970 A7 2.01168 -0.00001 0.00000 0.00125 0.00125 2.01293 A8 2.16514 0.00010 0.00000 0.00034 0.00032 2.16547 A9 1.96547 -0.00005 0.00000 -0.00034 -0.00036 1.96511 A10 2.15222 -0.00008 0.00000 -0.00030 -0.00032 2.15190 D1 1.11412 -0.00003 0.00000 -0.00730 -0.00730 1.10682 D2 -3.09157 -0.00001 0.00000 -0.00732 -0.00732 -3.09889 D3 -1.01816 -0.00003 0.00000 -0.00755 -0.00755 -1.02571 D4 -1.62316 -0.00121 0.00000 0.00000 0.00000 -1.62316 D5 1.54624 -0.00028 0.00000 0.01162 0.01162 1.55786 D6 -3.11088 0.00103 0.00000 0.01283 0.01283 -3.09805 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.009233 0.001800 NO RMS Displacement 0.004355 0.001200 NO Predicted change in Energy=-5.305685D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075128 -0.067253 0.070577 2 8 0 1.287421 0.390682 0.691296 3 6 0 1.389836 0.138936 2.029306 4 8 0 1.058830 0.904908 2.879965 5 1 0 -0.787146 0.453862 0.491429 6 1 0 0.169580 0.167436 -0.986431 7 1 0 -0.043929 -1.148205 0.194077 8 1 0 1.851577 -0.840366 2.242282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436890 0.000000 3 C 2.368035 1.365334 0.000000 4 O 3.131362 2.259858 1.191595 0.000000 5 H 1.091876 2.085130 2.683932 3.052241 0.000000 6 H 1.086861 2.028343 3.253384 4.035301 1.783658 7 H 1.094479 2.094731 2.660917 3.556030 1.790924 8 H 2.910288 2.058959 1.103447 2.020166 3.421018 6 7 8 6 H 0.000000 7 H 1.780477 0.000000 8 H 3.777481 2.807642 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.4143073 5.2741938 4.9616191 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0806186563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.52D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000325 -0.001690 -0.000102 Rot= 0.999999 0.000822 0.000245 0.001181 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122591307 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224408 -0.000458558 -0.000103147 2 8 -0.000019300 0.000779996 0.000157921 3 6 -0.000826978 -0.000596390 -0.000054761 4 8 0.000622374 0.000271980 0.000008846 5 1 0.000001774 0.000000781 0.000001948 6 1 -0.000001708 0.000001006 -0.000001606 7 1 -0.000000211 0.000002989 -0.000002211 8 1 -0.000000359 -0.000001804 -0.000006990 ------------------------------------------------------------------- Cartesian Forces: Max 0.000826978 RMS 0.000316822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817978 RMS 0.000212340 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 268 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.31D-06 DEPred=-5.31D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4759D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03321 0.09861 0.10473 0.15405 Eigenvalues --- 0.15972 0.16684 0.19323 0.24069 0.28419 Eigenvalues --- 0.33516 0.34707 0.34807 0.35030 0.36751 Eigenvalues --- 0.40234 0.920211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95821496D-03 Quartic linear search produced a step of 0.00223. Iteration 1 RMS(Cart)= 0.00053982 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71533 0.00000 0.00000 0.00000 0.00000 2.71533 R2 2.06335 -0.00000 -0.00000 -0.00000 -0.00000 2.06335 R3 2.05387 0.00000 -0.00000 0.00001 0.00001 2.05388 R4 2.06827 -0.00000 -0.00000 -0.00002 -0.00002 2.06825 R5 2.58011 -0.00001 0.00000 -0.00004 -0.00004 2.58007 R6 2.25179 0.00001 0.00000 0.00001 0.00001 2.25180 R7 2.08521 -0.00000 -0.00000 0.00000 0.00000 2.08522 A1 1.92588 -0.00000 0.00000 -0.00003 -0.00002 1.92586 A2 1.85249 0.00000 -0.00000 -0.00002 -0.00002 1.85248 A3 1.93670 0.00000 -0.00000 0.00004 0.00004 1.93674 A4 1.91816 0.00000 -0.00000 -0.00003 -0.00003 1.91814 A5 1.91981 0.00000 0.00000 0.00003 0.00003 1.91984 A6 1.90970 -0.00000 0.00000 -0.00001 -0.00001 1.90970 A7 2.01293 0.00001 0.00000 0.00003 0.00004 2.01296 A8 2.16547 0.00000 0.00000 0.00000 0.00000 2.16547 A9 1.96511 -0.00001 -0.00000 -0.00005 -0.00005 1.96506 A10 2.15190 -0.00001 -0.00000 0.00005 0.00005 2.15195 D1 1.10682 -0.00000 -0.00002 -0.00098 -0.00100 1.10583 D2 -3.09889 -0.00000 -0.00002 -0.00103 -0.00105 -3.09994 D3 -1.02571 -0.00000 -0.00002 -0.00103 -0.00104 -1.02675 D4 -1.62316 -0.00082 0.00000 0.00000 0.00000 -1.62316 D5 1.55786 -0.00045 0.00003 -0.00006 -0.00004 1.55782 D6 -3.09805 0.00041 0.00003 -0.00007 -0.00004 -3.09808 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001165 0.001800 YES RMS Displacement 0.000540 0.001200 YES Predicted change in Energy=-3.691999D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4369 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0945 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1916 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3448 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1399 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9647 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9027 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.997 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.418 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.3321 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0721 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.5926 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2946 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 63.4162 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -177.5532 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.7688 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -93.0 -DE/DX = -0.0008 ! ! D5 D(1,2,3,8) 89.2587 -DE/DX = -0.0005 ! ! D6 D(2,3,4,8) -177.5049 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00413037 RMS(Int)= 0.00216726 Iteration 2 RMS(Cart)= 0.00001501 RMS(Int)= 0.00216722 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216722 Iteration 1 RMS(Cart)= 0.00146497 RMS(Int)= 0.00076859 Iteration 2 RMS(Cart)= 0.00051959 RMS(Int)= 0.00085202 Iteration 3 RMS(Cart)= 0.00018428 RMS(Int)= 0.00091589 Iteration 4 RMS(Cart)= 0.00006536 RMS(Int)= 0.00094184 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095142 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095486 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095608 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095652 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.075025 -0.066637 0.071169 2 8 0 1.289682 0.387677 0.689930 3 6 0 1.392140 0.138526 2.028402 4 8 0 1.049191 0.900885 2.877590 5 1 0 -0.784839 0.458266 0.492245 6 1 0 0.169184 0.166287 -0.986261 7 1 0 -0.047906 -1.146965 0.196242 8 1 0 1.858821 -0.838039 2.243182 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436891 0.000000 3 C 2.368047 1.365313 0.000000 4 O 3.124275 2.259884 1.191606 0.000000 5 H 1.091876 2.085114 2.683515 3.041291 0.000000 6 H 1.086867 2.028336 3.253397 4.030310 1.783646 7 H 1.094470 2.094754 2.661397 3.547808 1.790937 8 H 2.914554 2.058856 1.103450 2.020355 3.425657 6 7 8 6 H 0.000000 7 H 1.780470 0.000000 8 H 3.780588 2.814428 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2265936 5.2937516 4.9680002 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1054154207 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.56D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001972 -0.002835 -0.004551 Rot= 1.000000 -0.000319 0.000754 -0.000476 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122570216 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060078 -0.000250178 -0.000072293 2 8 0.000397480 0.000520431 0.000051024 3 6 -0.001682315 -0.000867207 -0.000091446 4 8 0.000799104 0.000351090 0.000104891 5 1 -0.000009393 -0.000018810 0.000003766 6 1 0.000007476 0.000008529 0.000002150 7 1 0.000038976 0.000023121 0.000008015 8 1 0.000388592 0.000233024 -0.000006106 ------------------------------------------------------------------- Cartesian Forces: Max 0.001682315 RMS 0.000459816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800165 RMS 0.000230982 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 269 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03320 0.09861 0.10473 0.15409 Eigenvalues --- 0.15972 0.16684 0.19323 0.24068 0.28419 Eigenvalues --- 0.33516 0.34707 0.34807 0.35030 0.36751 Eigenvalues --- 0.40234 0.920211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06844469D-05 EMin= 1.95821888D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00438618 RMS(Int)= 0.00001670 Iteration 2 RMS(Cart)= 0.00001653 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71533 0.00002 0.00000 0.00021 0.00021 2.71554 R2 2.06335 -0.00000 0.00000 -0.00002 -0.00002 2.06333 R3 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06825 -0.00003 0.00000 -0.00014 -0.00014 2.06810 R5 2.58007 0.00002 0.00000 0.00006 0.00006 2.58013 R6 2.25181 0.00007 0.00000 0.00009 0.00009 2.25190 R7 2.08522 -0.00004 0.00000 -0.00018 -0.00018 2.08504 A1 1.92586 0.00004 0.00000 0.00042 0.00042 1.92628 A2 1.85247 -0.00001 0.00000 -0.00019 -0.00019 1.85229 A3 1.93674 -0.00006 0.00000 -0.00051 -0.00051 1.93623 A4 1.91814 0.00001 0.00000 -0.00011 -0.00011 1.91803 A5 1.91984 0.00001 0.00000 0.00023 0.00023 1.92007 A6 1.90970 0.00002 0.00000 0.00014 0.00014 1.90984 A7 2.01296 -0.00001 0.00000 0.00128 0.00128 2.01425 A8 2.16552 0.00011 0.00000 0.00036 0.00034 2.16586 A9 1.96498 -0.00005 0.00000 -0.00038 -0.00040 1.96458 A10 2.15222 -0.00008 0.00000 -0.00031 -0.00034 2.15189 D1 1.10583 -0.00003 0.00000 -0.00737 -0.00737 1.09845 D2 -3.09994 -0.00000 0.00000 -0.00739 -0.00739 -3.10732 D3 -1.02675 -0.00002 0.00000 -0.00760 -0.00760 -1.03436 D4 -1.60570 -0.00074 0.00000 0.00000 0.00000 -1.60570 D5 1.56741 -0.00002 0.00000 0.01166 0.01166 1.57907 D6 -3.10676 0.00080 0.00000 0.01288 0.01288 -3.09388 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.009320 0.001800 NO RMS Displacement 0.004387 0.001200 NO Predicted change in Energy=-5.342122D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074233 -0.067094 0.070226 2 8 0 1.290000 0.382765 0.690313 3 6 0 1.390196 0.137135 2.029641 4 8 0 1.050228 0.903396 2.876579 5 1 0 -0.784830 0.457477 0.493319 6 1 0 0.168603 0.169770 -0.986306 7 1 0 -0.049950 -1.147656 0.191310 8 1 0 1.862818 -0.835794 2.247418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437001 0.000000 3 C 2.369130 1.365346 0.000000 4 O 3.125705 2.260156 1.191654 0.000000 5 H 1.091866 2.085500 2.682097 3.040758 0.000000 6 H 1.086863 2.028288 3.254119 4.029560 1.783564 7 H 1.094394 2.094436 2.665365 3.553572 1.791008 8 H 2.920634 2.058539 1.103354 2.020131 3.429206 6 7 8 6 H 0.000000 7 H 1.780493 0.000000 8 H 3.786621 2.825513 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.2490126 5.2902789 4.9636086 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0883264536 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.57D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000349 -0.001705 -0.000069 Rot= 0.999999 0.000831 0.000241 0.001198 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122575567 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000093498 -0.000193077 -0.000047066 2 8 -0.000006570 0.000330021 0.000066611 3 6 -0.000352105 -0.000255330 -0.000025806 4 8 0.000264283 0.000117277 0.000008177 5 1 0.000001108 0.000000459 0.000001114 6 1 -0.000001996 0.000000020 -0.000000389 7 1 0.000001035 0.000001154 0.000000752 8 1 0.000000747 -0.000000524 -0.000003394 ------------------------------------------------------------------- Cartesian Forces: Max 0.000352105 RMS 0.000134653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000347277 RMS 0.000090184 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 269 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.35D-06 DEPred=-5.34D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.4853D-01 6.5119D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03318 0.09862 0.10474 0.15404 Eigenvalues --- 0.15973 0.16684 0.19323 0.24070 0.28410 Eigenvalues --- 0.33516 0.34707 0.34807 0.35029 0.36751 Eigenvalues --- 0.40232 0.920111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.95700729D-03 Quartic linear search produced a step of 0.00246. Iteration 1 RMS(Cart)= 0.00006094 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71554 0.00000 0.00000 0.00000 0.00000 2.71554 R2 2.06333 -0.00000 -0.00000 -0.00000 -0.00000 2.06333 R3 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R4 2.06810 -0.00000 -0.00000 -0.00000 -0.00000 2.06810 R5 2.58013 -0.00000 0.00000 -0.00001 -0.00001 2.58012 R6 2.25190 0.00001 0.00000 0.00001 0.00001 2.25190 R7 2.08504 -0.00000 -0.00000 0.00000 0.00000 2.08504 A1 1.92628 -0.00000 0.00000 -0.00001 -0.00001 1.92627 A2 1.85229 0.00000 -0.00000 0.00001 0.00001 1.85230 A3 1.93623 -0.00000 -0.00000 -0.00001 -0.00001 1.93622 A4 1.91803 -0.00000 -0.00000 -0.00000 -0.00000 1.91802 A5 1.92007 0.00000 0.00000 0.00000 0.00000 1.92007 A6 1.90984 0.00000 0.00000 0.00000 0.00000 1.90984 A7 2.01425 0.00001 0.00000 0.00002 0.00003 2.01427 A8 2.16586 0.00001 0.00000 0.00002 0.00002 2.16588 A9 1.96458 -0.00000 -0.00000 -0.00003 -0.00003 1.96455 A10 2.15189 -0.00001 -0.00000 0.00001 0.00001 2.15190 D1 1.09845 -0.00000 -0.00002 -0.00011 -0.00013 1.09832 D2 -3.10732 -0.00000 -0.00002 -0.00011 -0.00013 -3.10746 D3 -1.03436 0.00000 -0.00002 -0.00011 -0.00012 -1.03448 D4 -1.60570 -0.00035 0.00000 0.00000 0.00000 -1.60570 D5 1.57907 -0.00019 0.00003 -0.00001 0.00002 1.57909 D6 -3.09388 0.00017 0.00003 -0.00001 0.00002 -3.09386 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000139 0.001800 YES RMS Displacement 0.000061 0.001200 YES Predicted change in Energy=-3.578902D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0944 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1034 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3676 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1282 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.938 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8948 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0118 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4257 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4078 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.0947 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.5623 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2941 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 62.9368 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -178.0366 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.2644 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -92.0 -DE/DX = -0.0003 ! ! D5 D(1,2,3,8) 90.4741 -DE/DX = -0.0002 ! ! D6 D(2,3,4,8) -177.2665 -DE/DX = 0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412873 RMS(Int)= 0.00216734 Iteration 2 RMS(Cart)= 0.00001499 RMS(Int)= 0.00216729 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216729 Iteration 1 RMS(Cart)= 0.00146450 RMS(Int)= 0.00076868 Iteration 2 RMS(Cart)= 0.00051946 RMS(Int)= 0.00085213 Iteration 3 RMS(Cart)= 0.00018425 RMS(Int)= 0.00091601 Iteration 4 RMS(Cart)= 0.00006535 RMS(Int)= 0.00094197 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095155 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095499 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095622 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095666 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.074092 -0.066383 0.070819 2 8 0 1.292091 0.380039 0.689011 3 6 0 1.392499 0.136679 2.028731 4 8 0 1.040471 0.898866 2.874427 5 1 0 -0.782609 0.462214 0.493691 6 1 0 0.168414 0.168157 -0.986237 7 1 0 -0.054052 -1.146241 0.194030 8 1 0 1.870392 -0.833332 2.248029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437002 0.000000 3 C 2.369145 1.365341 0.000000 4 O 3.118624 2.260208 1.191661 0.000000 5 H 1.091866 2.085493 2.682054 3.030213 0.000000 6 H 1.086864 2.028300 3.254136 4.024816 1.783563 7 H 1.094393 2.094430 2.665430 3.544710 1.791010 8 H 2.924919 2.058456 1.103356 2.020310 3.434320 6 7 8 6 H 0.000000 7 H 1.780495 0.000000 8 H 3.789484 2.832015 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0642174 5.3099115 4.9699059 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1129069306 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.60D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001857 -0.002674 -0.004494 Rot= 0.999999 -0.000429 0.000738 -0.000572 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122567248 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000071558 0.000009219 -0.000009269 2 8 0.000410836 0.000058671 -0.000020089 3 6 -0.001198251 -0.000522305 -0.000076211 4 8 0.000434895 0.000200491 0.000105126 5 1 -0.000008243 -0.000019195 0.000003839 6 1 0.000007871 0.000009576 0.000000880 7 1 0.000039280 0.000025762 0.000005700 8 1 0.000385170 0.000237781 -0.000009977 ------------------------------------------------------------------- Cartesian Forces: Max 0.001198251 RMS 0.000312287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000564019 RMS 0.000145057 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 270 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03318 0.09862 0.10474 0.15408 Eigenvalues --- 0.15973 0.16684 0.19323 0.24069 0.28410 Eigenvalues --- 0.33516 0.34707 0.34807 0.35029 0.36751 Eigenvalues --- 0.40232 0.920111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07560423D-05 EMin= 1.95701163D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00470771 RMS(Int)= 0.00001755 Iteration 2 RMS(Cart)= 0.00001849 RMS(Int)= 0.00000745 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000745 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71554 0.00002 0.00000 0.00021 0.00021 2.71575 R2 2.06333 -0.00000 0.00000 -0.00002 -0.00002 2.06330 R3 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.06810 -0.00003 0.00000 -0.00016 -0.00016 2.06794 R5 2.58012 0.00001 0.00000 -0.00001 -0.00001 2.58011 R6 2.25191 0.00007 0.00000 0.00011 0.00011 2.25202 R7 2.08504 -0.00004 0.00000 -0.00018 -0.00018 2.08486 A1 1.92627 0.00004 0.00000 0.00041 0.00041 1.92668 A2 1.85230 -0.00001 0.00000 -0.00020 -0.00020 1.85210 A3 1.93622 -0.00006 0.00000 -0.00048 -0.00048 1.93574 A4 1.91802 0.00001 0.00000 -0.00014 -0.00014 1.91789 A5 1.92007 0.00001 0.00000 0.00026 0.00026 1.92033 A6 1.90984 0.00002 0.00000 0.00014 0.00014 1.90998 A7 2.01427 -0.00001 0.00000 0.00132 0.00132 2.01560 A8 2.16595 0.00011 0.00000 0.00035 0.00033 2.16628 A9 1.96446 -0.00006 0.00000 -0.00044 -0.00046 1.96401 A10 2.15220 -0.00007 0.00000 -0.00029 -0.00031 2.15189 D1 1.09832 -0.00003 0.00000 -0.00833 -0.00833 1.08999 D2 -3.10746 -0.00001 0.00000 -0.00839 -0.00839 -3.11585 D3 -1.03448 -0.00003 0.00000 -0.00861 -0.00861 -1.04309 D4 -1.58825 -0.00027 0.00000 0.00000 0.00000 -1.58825 D5 1.58868 0.00024 0.00000 0.01164 0.01164 1.60032 D6 -3.10254 0.00056 0.00000 0.01286 0.01286 -3.08968 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.010453 0.001800 NO RMS Displacement 0.004709 0.001200 NO Predicted change in Energy=-5.378086D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073332 -0.066947 0.069874 2 8 0 1.292514 0.374762 0.689380 3 6 0 1.390546 0.135326 2.029979 4 8 0 1.041734 0.901844 2.873170 5 1 0 -0.782506 0.461040 0.495214 6 1 0 0.167665 0.172142 -0.986162 7 1 0 -0.055976 -1.147092 0.188499 8 1 0 1.873988 -0.831076 2.252546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437115 0.000000 3 C 2.370227 1.365338 0.000000 4 O 3.120069 2.260453 1.191718 0.000000 5 H 1.091854 2.085870 2.680251 3.029329 0.000000 6 H 1.086865 2.028246 3.254828 4.023793 1.783469 7 H 1.094306 2.094122 2.669844 3.551136 1.791092 8 H 2.930923 2.058069 1.103260 2.020107 3.437257 6 7 8 6 H 0.000000 7 H 1.780512 0.000000 8 H 3.795684 2.843399 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 27.0873313 5.3064342 4.9655130 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0963696978 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.61D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000284 -0.001896 -0.000075 Rot= 0.999999 0.000943 0.000246 0.001304 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122572631 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034060 0.000079743 0.000005832 2 8 0.000000326 -0.000133937 -0.000022826 3 6 0.000127032 0.000101231 0.000004719 4 8 -0.000095512 -0.000045861 0.000006257 5 1 0.000000622 0.000000181 0.000000421 6 1 -0.000002710 -0.000001181 0.000000762 7 1 0.000002524 -0.000001044 0.000004243 8 1 0.000001778 0.000000869 0.000000591 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133937 RMS 0.000051529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000129195 RMS 0.000033739 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 270 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.38D-06 DEPred=-5.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8267D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03289 0.09863 0.10475 0.15401 Eigenvalues --- 0.15971 0.16684 0.19322 0.24071 0.28396 Eigenvalues --- 0.33515 0.34707 0.34807 0.35029 0.36748 Eigenvalues --- 0.40235 0.920041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97367809D-03 Quartic linear search produced a step of 0.00178. Iteration 1 RMS(Cart)= 0.00047446 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71575 -0.00000 0.00000 -0.00000 -0.00000 2.71575 R2 2.06330 -0.00000 -0.00000 -0.00000 -0.00000 2.06330 R3 2.05388 -0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06794 0.00000 -0.00000 0.00001 0.00001 2.06795 R5 2.58011 0.00000 -0.00000 0.00002 0.00002 2.58014 R6 2.25202 0.00000 0.00000 -0.00000 -0.00000 2.25202 R7 2.08486 -0.00000 -0.00000 0.00000 0.00000 2.08486 A1 1.92668 -0.00000 0.00000 0.00000 0.00000 1.92668 A2 1.85210 0.00001 -0.00000 0.00005 0.00005 1.85215 A3 1.93574 -0.00001 -0.00000 -0.00006 -0.00007 1.93567 A4 1.91789 -0.00000 -0.00000 0.00002 0.00002 1.91791 A5 1.92033 0.00000 0.00000 -0.00003 -0.00003 1.92031 A6 1.90998 0.00000 0.00000 0.00002 0.00002 1.91000 A7 2.01560 0.00001 0.00000 0.00001 0.00002 2.01561 A8 2.16628 0.00001 0.00000 0.00005 0.00005 2.16633 A9 1.96401 -0.00000 -0.00000 -0.00001 -0.00001 1.96400 A10 2.15189 -0.00000 -0.00000 -0.00004 -0.00004 2.15185 D1 1.08999 -0.00000 -0.00001 0.00084 0.00082 1.09081 D2 -3.11585 0.00000 -0.00001 0.00090 0.00088 -3.11497 D3 -1.04309 0.00000 -0.00002 0.00091 0.00090 -1.04220 D4 -1.58825 0.00013 0.00000 0.00000 0.00000 -1.58825 D5 1.60032 0.00007 0.00002 0.00006 0.00008 1.60040 D6 -3.08968 -0.00006 0.00002 0.00006 0.00009 -3.08959 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000474 0.001200 YES Predicted change in Energy=-3.029760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4371 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0919 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0943 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1917 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1033 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3904 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1173 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.9098 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8869 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0269 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4338 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.4851 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1187 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.5294 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2941 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 62.4519 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -178.5252 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.7649 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -91.0 -DE/DX = 0.0001 ! ! D5 D(1,2,3,8) 91.6915 -DE/DX = 0.0001 ! ! D6 D(2,3,4,8) -177.0255 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412698 RMS(Int)= 0.00216742 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00216737 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216737 Iteration 1 RMS(Cart)= 0.00146400 RMS(Int)= 0.00076878 Iteration 2 RMS(Cart)= 0.00051932 RMS(Int)= 0.00085224 Iteration 3 RMS(Cart)= 0.00018422 RMS(Int)= 0.00091614 Iteration 4 RMS(Cart)= 0.00006535 RMS(Int)= 0.00094212 Iteration 5 RMS(Cart)= 0.00002318 RMS(Int)= 0.00095170 Iteration 6 RMS(Cart)= 0.00000822 RMS(Int)= 0.00095514 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095637 Iteration 8 RMS(Cart)= 0.00000103 RMS(Int)= 0.00095681 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.073153 -0.066131 0.070464 2 8 0 1.294425 0.372349 0.688142 3 6 0 1.392845 0.134813 2.029063 4 8 0 1.031838 0.896755 2.871272 5 1 0 -0.780373 0.466150 0.495098 6 1 0 0.167694 0.170015 -0.986211 7 1 0 -0.060209 -1.145484 0.191833 8 1 0 1.881923 -0.828469 2.252839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437114 0.000000 3 C 2.370248 1.365349 0.000000 4 O 3.112997 2.260533 1.191721 0.000000 5 H 1.091854 2.085870 2.680617 3.019227 0.000000 6 H 1.086860 2.028281 3.254860 4.019337 1.783481 7 H 1.094313 2.094081 2.669446 3.541568 1.791081 8 H 2.935229 2.058007 1.103261 2.020273 3.442893 6 7 8 6 H 0.000000 7 H 1.780524 0.000000 8 H 3.798289 2.849583 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9054609 5.3261258 4.9717193 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1206764307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.65D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001738 -0.002494 -0.004436 Rot= 0.999999 -0.000552 0.000722 -0.000677 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122577234 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000200323 0.000273666 0.000053003 2 8 0.000419326 -0.000416144 -0.000088794 3 6 -0.000709604 -0.000161330 -0.000060686 4 8 0.000068662 0.000041948 0.000104268 5 1 -0.000007199 -0.000019586 0.000003843 6 1 0.000008667 0.000010786 -0.000000317 7 1 0.000039295 0.000028592 0.000002930 8 1 0.000381178 0.000242069 -0.000014246 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709604 RMS 0.000226608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000504682 RMS 0.000138307 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 271 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03289 0.09864 0.10475 0.15406 Eigenvalues --- 0.15971 0.16684 0.19322 0.24070 0.28396 Eigenvalues --- 0.33515 0.34707 0.34807 0.35029 0.36748 Eigenvalues --- 0.40235 0.920041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08004183D-05 EMin= 1.97367178D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00473099 RMS(Int)= 0.00001773 Iteration 2 RMS(Cart)= 0.00001875 RMS(Int)= 0.00000747 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000747 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71575 0.00002 0.00000 0.00022 0.00022 2.71597 R2 2.06330 -0.00000 0.00000 -0.00003 -0.00003 2.06328 R3 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R4 2.06795 -0.00003 0.00000 -0.00017 -0.00017 2.06778 R5 2.58014 -0.00001 0.00000 -0.00005 -0.00005 2.58009 R6 2.25203 0.00008 0.00000 0.00012 0.00012 2.25214 R7 2.08486 -0.00005 0.00000 -0.00018 -0.00018 2.08468 A1 1.92668 0.00004 0.00000 0.00040 0.00040 1.92708 A2 1.85215 -0.00001 0.00000 -0.00019 -0.00019 1.85196 A3 1.93568 -0.00006 0.00000 -0.00051 -0.00051 1.93516 A4 1.91791 0.00001 0.00000 -0.00013 -0.00013 1.91778 A5 1.92031 0.00001 0.00000 0.00027 0.00027 1.92057 A6 1.91000 0.00001 0.00000 0.00015 0.00015 1.91014 A7 2.01561 -0.00001 0.00000 0.00135 0.00135 2.01696 A8 2.16639 0.00011 0.00000 0.00037 0.00035 2.16674 A9 1.96390 -0.00006 0.00000 -0.00048 -0.00050 1.96340 A10 2.15219 -0.00005 0.00000 -0.00030 -0.00032 2.15186 D1 1.09081 -0.00003 0.00000 -0.00840 -0.00840 1.08241 D2 -3.11497 -0.00001 0.00000 -0.00845 -0.00845 -3.12342 D3 -1.04220 -0.00003 0.00000 -0.00867 -0.00867 -1.05086 D4 -1.57080 0.00021 0.00000 0.00000 0.00000 -1.57080 D5 1.60999 0.00050 0.00000 0.01166 0.01166 1.62165 D6 -3.09827 0.00032 0.00000 0.01289 0.01289 -3.08538 Item Value Threshold Converged? Maximum Force 0.000429 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.010516 0.001800 NO RMS Displacement 0.004732 0.001200 NO Predicted change in Energy=-5.400324D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072387 -0.066706 0.069522 2 8 0 1.294810 0.367016 0.688546 3 6 0 1.390899 0.133442 2.030306 4 8 0 1.033155 0.899770 2.870014 5 1 0 -0.780279 0.464936 0.496641 6 1 0 0.166969 0.174031 -0.986115 7 1 0 -0.062131 -1.146335 0.186268 8 1 0 1.885487 -0.826154 2.257318 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437228 0.000000 3 C 2.371330 1.365324 0.000000 4 O 3.114467 2.260773 1.191784 0.000000 5 H 1.091839 2.086243 2.678811 3.018364 0.000000 6 H 1.086862 2.028240 3.255525 4.018296 1.783387 7 H 1.094223 2.093754 2.673874 3.548054 1.791162 8 H 2.941180 2.057571 1.103166 2.020069 3.445751 6 7 8 6 H 0.000000 7 H 1.780544 0.000000 8 H 3.804409 2.860940 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.9291749 5.3226091 4.9672921 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1043846144 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.66D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000305 -0.001910 -0.000045 Rot= 0.999999 0.000952 0.000242 0.001319 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122582642 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000158606 0.000345391 0.000067274 2 8 0.000004871 -0.000611199 -0.000101920 3 6 0.000613385 0.000475859 0.000029357 4 8 -0.000460490 -0.000211184 0.000004025 5 1 0.000001236 0.000000441 0.000001348 6 1 -0.000001963 -0.000000080 -0.000000355 7 1 0.000001158 0.000000910 0.000000798 8 1 0.000000409 -0.000000138 -0.000000527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000613385 RMS 0.000240933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000609940 RMS 0.000158345 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 271 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.41D-06 DEPred=-5.40D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8544D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03289 0.09865 0.10476 0.15399 Eigenvalues --- 0.15972 0.16685 0.19322 0.24071 0.28383 Eigenvalues --- 0.33515 0.34707 0.34807 0.35028 0.36748 Eigenvalues --- 0.40230 0.919951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.97216893D-03 Quartic linear search produced a step of 0.00218. Iteration 1 RMS(Cart)= 0.00006901 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71597 -0.00000 0.00000 0.00000 0.00000 2.71597 R2 2.06328 -0.00000 -0.00000 -0.00000 -0.00000 2.06328 R3 2.05387 0.00000 0.00000 0.00000 0.00000 2.05387 R4 2.06778 -0.00000 -0.00000 -0.00000 -0.00000 2.06778 R5 2.58009 -0.00000 -0.00000 -0.00001 -0.00001 2.58008 R6 2.25214 0.00001 0.00000 0.00000 0.00000 2.25215 R7 2.08468 -0.00000 -0.00000 0.00000 0.00000 2.08468 A1 1.92708 -0.00000 0.00000 -0.00001 -0.00001 1.92707 A2 1.85196 0.00000 -0.00000 0.00002 0.00002 1.85197 A3 1.93516 -0.00000 -0.00000 -0.00001 -0.00001 1.93516 A4 1.91778 0.00000 -0.00000 -0.00000 -0.00000 1.91778 A5 1.92057 0.00000 0.00000 0.00000 0.00000 1.92058 A6 1.91014 0.00000 0.00000 0.00000 0.00000 1.91015 A7 2.01696 0.00000 0.00000 0.00001 0.00001 2.01697 A8 2.16674 0.00001 0.00000 0.00003 0.00003 2.16677 A9 1.96340 -0.00001 -0.00000 -0.00001 -0.00001 1.96338 A10 2.15186 0.00001 -0.00000 -0.00001 -0.00001 2.15185 D1 1.08241 -0.00000 -0.00002 -0.00013 -0.00015 1.08227 D2 -3.12342 -0.00000 -0.00002 -0.00013 -0.00015 -3.12357 D3 -1.05086 0.00000 -0.00002 -0.00012 -0.00014 -1.05100 D4 -1.57080 0.00061 0.00000 0.00000 0.00000 -1.57080 D5 1.62165 0.00034 0.00003 -0.00001 0.00001 1.62166 D6 -3.08538 -0.00030 0.00003 -0.00002 0.00001 -3.08537 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000148 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-3.749602D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4372 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0942 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1918 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1032 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4136 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1094 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8768 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8806 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0406 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.5632 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1452 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.4945 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2926 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 62.0178 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -178.9589 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -60.21 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -90.0 -DE/DX = 0.0006 ! ! D5 D(1,2,3,8) 92.9136 -DE/DX = 0.0003 ! ! D6 D(2,3,4,8) -176.7792 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412521 RMS(Int)= 0.00216753 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00216749 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216749 Iteration 1 RMS(Cart)= 0.00146353 RMS(Int)= 0.00076892 Iteration 2 RMS(Cart)= 0.00051922 RMS(Int)= 0.00085239 Iteration 3 RMS(Cart)= 0.00018421 RMS(Int)= 0.00091632 Iteration 4 RMS(Cart)= 0.00006535 RMS(Int)= 0.00094230 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095189 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095534 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095657 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095700 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095716 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072257 -0.065994 0.070111 2 8 0 1.296850 0.364263 0.687265 3 6 0 1.393170 0.133005 2.029404 4 8 0 1.023491 0.895063 2.867838 5 1 0 -0.778013 0.469669 0.496980 6 1 0 0.166813 0.172405 -0.986059 7 1 0 -0.066231 -1.144885 0.189007 8 1 0 1.892960 -0.823526 2.257954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437229 0.000000 3 C 2.371337 1.365319 0.000000 4 O 3.107370 2.260834 1.191790 0.000000 5 H 1.091839 2.086235 2.678750 3.007880 0.000000 6 H 1.086863 2.028252 3.255537 4.013558 1.783386 7 H 1.094222 2.093748 2.673933 3.539070 1.791164 8 H 2.945415 2.057487 1.103167 2.020268 3.450722 6 7 8 6 H 0.000000 7 H 1.780546 0.000000 8 H 3.807241 2.867445 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7500291 5.3424752 4.9735287 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1292599101 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.69D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001806 -0.002694 -0.004459 Rot= 0.999999 -0.000452 0.000725 -0.000589 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122600279 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000324775 0.000557522 0.000100947 2 8 0.000419414 -0.000902475 -0.000163131 3 6 -0.000224947 0.000210481 -0.000037380 4 8 -0.000292618 -0.000130129 0.000101709 5 1 -0.000007148 -0.000020561 0.000002286 6 1 0.000007592 0.000009413 0.000000794 7 1 0.000042497 0.000026793 0.000007842 8 1 0.000379985 0.000248955 -0.000013067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902475 RMS 0.000278570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772440 RMS 0.000220917 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 272 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03289 0.09865 0.10476 0.15404 Eigenvalues --- 0.15972 0.16685 0.19322 0.24070 0.28383 Eigenvalues --- 0.33515 0.34707 0.34807 0.35028 0.36748 Eigenvalues --- 0.40230 0.919951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08426970D-05 EMin= 1.97216290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00438946 RMS(Int)= 0.00001713 Iteration 2 RMS(Cart)= 0.00001691 RMS(Int)= 0.00000760 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000760 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71597 0.00002 0.00000 0.00021 0.00021 2.71618 R2 2.06328 -0.00000 0.00000 -0.00003 -0.00003 2.06324 R3 2.05387 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06778 -0.00003 0.00000 -0.00016 -0.00016 2.06762 R5 2.58008 -0.00001 0.00000 -0.00005 -0.00005 2.58003 R6 2.25216 0.00008 0.00000 0.00012 0.00012 2.25228 R7 2.08468 -0.00005 0.00000 -0.00018 -0.00018 2.08450 A1 1.92707 0.00004 0.00000 0.00041 0.00041 1.92748 A2 1.85197 -0.00001 0.00000 -0.00012 -0.00012 1.85185 A3 1.93516 -0.00007 0.00000 -0.00060 -0.00060 1.93455 A4 1.91778 0.00001 0.00000 -0.00010 -0.00010 1.91768 A5 1.92058 0.00001 0.00000 0.00023 0.00023 1.92081 A6 1.91015 0.00002 0.00000 0.00017 0.00017 1.91031 A7 2.01697 -0.00001 0.00000 0.00136 0.00136 2.01833 A8 2.16684 0.00011 0.00000 0.00041 0.00039 2.16723 A9 1.96328 -0.00007 0.00000 -0.00052 -0.00054 1.96275 A10 2.15221 -0.00005 0.00000 -0.00035 -0.00038 2.15184 D1 1.08227 -0.00003 0.00000 -0.00737 -0.00737 1.07490 D2 -3.12357 -0.00000 0.00000 -0.00734 -0.00734 -3.13091 D3 -1.05100 -0.00003 0.00000 -0.00754 -0.00754 -1.05854 D4 -1.55334 0.00069 0.00000 0.00000 0.00000 -1.55334 D5 1.63125 0.00077 0.00000 0.01175 0.01175 1.64301 D6 -3.09404 0.00009 0.00000 0.01300 0.01300 -3.08104 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.009473 0.001800 NO RMS Displacement 0.004390 0.001200 NO Predicted change in Energy=-5.421570D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071439 -0.066457 0.069169 2 8 0 1.297029 0.359250 0.687763 3 6 0 1.391239 0.131537 2.030631 4 8 0 1.024640 0.897566 2.866885 5 1 0 -0.778045 0.468849 0.498005 6 1 0 0.166337 0.175868 -0.986073 7 1 0 -0.068296 -1.145533 0.184106 8 1 0 1.896953 -0.821081 2.262014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437343 0.000000 3 C 2.372427 1.365293 0.000000 4 O 3.108882 2.261095 1.191854 0.000000 5 H 1.091822 2.086612 2.677409 3.007501 0.000000 6 H 1.086859 2.028255 3.256202 4.012831 1.783306 7 H 1.094140 2.093359 2.677836 3.544865 1.791230 8 H 2.951360 2.057026 1.103071 2.020037 3.454166 6 7 8 6 H 0.000000 7 H 1.780581 0.000000 8 H 3.813005 2.878398 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.7743457 5.3388582 4.9690082 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1127533912 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.70D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000425 -0.001704 0.000024 Rot= 0.999999 0.000832 0.000228 0.001223 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122605702 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000279999 0.000614097 0.000128593 2 8 0.000004756 -0.001100276 -0.000177496 3 6 0.001102816 0.000865798 0.000053182 4 8 -0.000826411 -0.000383543 0.000001061 5 1 0.000001664 0.000000697 0.000002146 6 1 -0.000000595 0.000001398 -0.000001494 7 1 -0.000000741 0.000003514 -0.000003690 8 1 -0.000001490 -0.000001685 -0.000002301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001102816 RMS 0.000433634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001094398 RMS 0.000284105 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 272 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.42D-06 DEPred=-5.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 8.4853D-01 6.5394D-02 Trust test= 1.00D+00 RLast= 2.18D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03324 0.09866 0.10478 0.15398 Eigenvalues --- 0.15978 0.16687 0.19324 0.24071 0.28371 Eigenvalues --- 0.33517 0.34707 0.34807 0.35027 0.36750 Eigenvalues --- 0.40217 0.919841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23061120D-08 EMin= 1.95153860D-03 Quartic linear search produced a step of 0.00096. Iteration 1 RMS(Cart)= 0.00072646 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71618 0.00000 0.00000 0.00001 0.00001 2.71619 R2 2.06324 -0.00000 -0.00000 -0.00000 -0.00000 2.06324 R3 2.05387 0.00000 -0.00000 0.00001 0.00001 2.05388 R4 2.06762 -0.00000 -0.00000 -0.00002 -0.00002 2.06760 R5 2.58003 -0.00001 -0.00000 -0.00005 -0.00005 2.57998 R6 2.25228 0.00001 0.00000 0.00001 0.00001 2.25229 R7 2.08450 0.00000 -0.00000 0.00000 0.00000 2.08450 A1 1.92748 -0.00000 0.00000 -0.00003 -0.00003 1.92746 A2 1.85185 -0.00000 -0.00000 -0.00004 -0.00004 1.85181 A3 1.93455 0.00000 -0.00000 0.00006 0.00006 1.93461 A4 1.91768 0.00000 -0.00000 -0.00003 -0.00003 1.91764 A5 1.92081 0.00000 0.00000 0.00004 0.00004 1.92085 A6 1.91031 -0.00000 0.00000 -0.00001 -0.00001 1.91030 A7 2.01833 -0.00000 0.00000 0.00001 0.00001 2.01835 A8 2.16723 0.00001 0.00000 0.00000 0.00000 2.16723 A9 1.96275 -0.00001 -0.00000 -0.00002 -0.00002 1.96273 A10 2.15184 0.00003 -0.00000 0.00002 0.00002 2.15186 D1 1.07490 -0.00000 -0.00001 -0.00132 -0.00132 1.07358 D2 -3.13091 -0.00000 -0.00001 -0.00139 -0.00140 -3.13230 D3 -1.05854 -0.00000 -0.00001 -0.00139 -0.00140 -1.05994 D4 -1.55334 0.00109 0.00000 0.00000 0.00000 -1.55334 D5 1.64301 0.00060 0.00001 -0.00008 -0.00007 1.64294 D6 -3.08104 -0.00055 0.00001 -0.00009 -0.00008 -3.08112 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001547 0.001800 YES RMS Displacement 0.000726 0.001200 YES Predicted change in Energy=-6.136278D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4373 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3653 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1031 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4366 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1032 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8416 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8748 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0543 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4529 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6418 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.1731 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.457 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2913 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 61.5873 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -179.3877 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -60.6496 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -89.0 -DE/DX = 0.0011 ! ! D5 D(1,2,3,8) 94.1374 -DE/DX = 0.0006 ! ! D6 D(2,3,4,8) -176.5309 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412338 RMS(Int)= 0.00216767 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00216762 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216762 Iteration 1 RMS(Cart)= 0.00146305 RMS(Int)= 0.00076906 Iteration 2 RMS(Cart)= 0.00051911 RMS(Int)= 0.00085256 Iteration 3 RMS(Cart)= 0.00018419 RMS(Int)= 0.00091651 Iteration 4 RMS(Cart)= 0.00006536 RMS(Int)= 0.00094251 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095210 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095555 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095678 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095722 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.071364 -0.065875 0.069761 2 8 0 1.299221 0.356083 0.686432 3 6 0 1.393481 0.131193 2.029745 4 8 0 1.015257 0.893354 2.864371 5 1 0 -0.775633 0.473119 0.498896 6 1 0 0.165964 0.174855 -0.985879 7 1 0 -0.072242 -1.144279 0.186115 8 1 0 1.903885 -0.818450 2.263059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437346 0.000000 3 C 2.372418 1.365266 0.000000 4 O 3.101758 2.261132 1.191866 0.000000 5 H 1.091822 2.086598 2.676839 2.996558 0.000000 6 H 1.086865 2.028236 3.256178 4.007739 1.783290 7 H 1.094128 2.093398 2.678459 3.536617 1.791247 8 H 2.955514 2.056915 1.103073 2.020275 3.458358 6 7 8 6 H 0.000000 7 H 1.780570 0.000000 8 H 3.816101 2.885297 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.5978799 5.3589062 4.9752866 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1382838882 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.74D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001888 -0.002937 -0.004485 Rot= 1.000000 -0.000326 0.000729 -0.000478 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122636467 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000444533 0.000847917 0.000144524 2 8 0.000412558 -0.001400046 -0.000234976 3 6 0.000261850 0.000596247 -0.000012748 4 8 -0.000653334 -0.000310324 0.000098066 5 1 -0.000006897 -0.000021536 0.000000833 6 1 0.000005906 0.000007661 0.000001898 7 1 0.000046071 0.000024298 0.000013709 8 1 0.000378380 0.000255782 -0.000011305 ------------------------------------------------------------------- Cartesian Forces: Max 0.001400046 RMS 0.000422899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001179696 RMS 0.000332294 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 273 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03324 0.09866 0.10478 0.15404 Eigenvalues --- 0.15977 0.16687 0.19324 0.24070 0.28371 Eigenvalues --- 0.33517 0.34707 0.34807 0.35027 0.36750 Eigenvalues --- 0.40217 0.919841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08521930D-05 EMin= 1.95154726D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00435628 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00000759 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000759 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71619 0.00002 0.00000 0.00022 0.00022 2.71641 R2 2.06324 -0.00001 0.00000 -0.00004 -0.00004 2.06321 R3 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06760 -0.00003 0.00000 -0.00016 -0.00016 2.06745 R5 2.57998 -0.00002 0.00000 -0.00008 -0.00008 2.57990 R6 2.25230 0.00008 0.00000 0.00013 0.00013 2.25243 R7 2.08451 -0.00005 0.00000 -0.00018 -0.00018 2.08433 A1 1.92746 0.00004 0.00000 0.00041 0.00041 1.92786 A2 1.85181 -0.00000 0.00000 -0.00010 -0.00010 1.85172 A3 1.93461 -0.00008 0.00000 -0.00064 -0.00064 1.93397 A4 1.91764 0.00001 0.00000 -0.00009 -0.00009 1.91755 A5 1.92085 0.00001 0.00000 0.00023 0.00023 1.92109 A6 1.91030 0.00002 0.00000 0.00018 0.00018 1.91048 A7 2.01835 -0.00001 0.00000 0.00137 0.00137 2.01971 A8 2.16731 0.00011 0.00000 0.00042 0.00040 2.16772 A9 1.96261 -0.00007 0.00000 -0.00056 -0.00058 1.96203 A10 2.15225 -0.00004 0.00000 -0.00037 -0.00039 2.15186 D1 1.07358 -0.00003 0.00000 -0.00729 -0.00729 1.06629 D2 -3.13230 -0.00000 0.00000 -0.00724 -0.00724 -3.13955 D3 -1.05994 -0.00002 0.00000 -0.00743 -0.00743 -1.06737 D4 -1.53589 0.00118 0.00000 0.00000 0.00000 -1.53589 D5 1.65254 0.00104 0.00000 0.01175 0.01175 1.66429 D6 -3.08979 -0.00015 0.00000 0.01300 0.01300 -3.07679 Item Value Threshold Converged? Maximum Force 0.000434 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009465 0.001800 NO RMS Displacement 0.004356 0.001200 NO Predicted change in Energy=-5.426294D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070542 -0.066330 0.068824 2 8 0 1.299350 0.351074 0.686966 3 6 0 1.391557 0.129701 2.030961 4 8 0 1.016422 0.895819 2.863453 5 1 0 -0.775678 0.472312 0.499881 6 1 0 0.165534 0.178268 -0.985887 7 1 0 -0.074309 -1.144897 0.181281 8 1 0 1.907879 -0.815946 2.267021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437461 0.000000 3 C 2.373497 1.365222 0.000000 4 O 3.103284 2.261392 1.191934 0.000000 5 H 1.091803 2.086969 2.675537 2.996240 0.000000 6 H 1.086861 2.028259 3.256817 4.007032 1.783213 7 H 1.094045 2.092985 2.682290 3.542353 1.791310 8 H 2.961385 2.056409 1.102978 2.020040 3.461772 6 7 8 6 H 0.000000 7 H 1.780610 0.000000 8 H 3.821732 2.896134 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.6225293 5.3552725 4.9707582 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1220729103 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.74D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000448 -0.001686 0.000050 Rot= 0.999999 0.000822 0.000224 0.001221 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122641898 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000396104 0.000902725 0.000173564 2 8 -0.000004685 -0.001599478 -0.000258430 3 6 0.001585826 0.001264086 0.000084835 4 8 -0.001185381 -0.000568944 -0.000003297 5 1 0.000001184 0.000000368 0.000001421 6 1 -0.000001602 0.000000043 -0.000000345 7 1 0.000000957 0.000001096 0.000000195 8 1 -0.000000196 0.000000103 0.000002057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599478 RMS 0.000628353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001580775 RMS 0.000410355 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 273 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.43D-06 DEPred=-5.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.4853D-01 6.5137D-02 Trust test= 1.00D+00 RLast= 2.17D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03330 0.09867 0.10479 0.15397 Eigenvalues --- 0.15979 0.16688 0.19324 0.24071 0.28355 Eigenvalues --- 0.33517 0.34707 0.34807 0.35026 0.36749 Eigenvalues --- 0.40210 0.919771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.94795193D-03 Quartic linear search produced a step of 0.00152. Iteration 1 RMS(Cart)= 0.00014733 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71641 0.00000 0.00000 0.00000 0.00000 2.71641 R2 2.06321 -0.00000 -0.00000 -0.00000 -0.00000 2.06321 R3 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R4 2.06745 -0.00000 -0.00000 -0.00001 -0.00001 2.06744 R5 2.57990 -0.00000 -0.00000 -0.00002 -0.00002 2.57988 R6 2.25243 0.00001 0.00000 0.00001 0.00001 2.25243 R7 2.08433 0.00000 -0.00000 0.00000 0.00000 2.08433 A1 1.92786 -0.00000 0.00000 -0.00001 -0.00001 1.92785 A2 1.85172 0.00000 -0.00000 0.00001 0.00001 1.85172 A3 1.93397 -0.00000 -0.00000 0.00000 -0.00000 1.93397 A4 1.91755 0.00000 -0.00000 -0.00001 -0.00001 1.91754 A5 1.92109 0.00000 0.00000 0.00001 0.00001 1.92110 A6 1.91048 0.00000 0.00000 0.00000 0.00000 1.91048 A7 2.01971 -0.00000 0.00000 0.00000 0.00000 2.01972 A8 2.16772 0.00002 0.00000 0.00003 0.00003 2.16775 A9 1.96203 -0.00001 -0.00000 0.00000 0.00000 1.96204 A10 2.15186 0.00004 -0.00000 -0.00003 -0.00003 2.15183 D1 1.06629 -0.00000 -0.00001 -0.00027 -0.00028 1.06600 D2 -3.13955 -0.00000 -0.00001 -0.00028 -0.00029 -3.13984 D3 -1.06737 0.00000 -0.00001 -0.00027 -0.00029 -1.06766 D4 -1.53589 0.00158 0.00000 0.00000 0.00000 -1.53589 D5 1.66429 0.00087 0.00002 -0.00002 -0.00000 1.66429 D6 -3.07679 -0.00079 0.00002 -0.00002 -0.00000 -3.07680 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000309 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-6.071884D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4375 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.094 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3652 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1919 -DE/DX = 0.0 ! ! R7 R(3,8) 1.103 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4584 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0955 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.8086 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8675 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0702 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4623 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.721 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2011 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.4162 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2928 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 61.0936 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -179.8829 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -61.1558 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -88.0 -DE/DX = 0.0016 ! ! D5 D(1,2,3,8) 95.3567 -DE/DX = 0.0009 ! ! D6 D(2,3,4,8) -176.2871 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00412139 RMS(Int)= 0.00216778 Iteration 2 RMS(Cart)= 0.00001493 RMS(Int)= 0.00216774 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216774 Iteration 1 RMS(Cart)= 0.00146250 RMS(Int)= 0.00076920 Iteration 2 RMS(Cart)= 0.00051898 RMS(Int)= 0.00085271 Iteration 3 RMS(Cart)= 0.00018417 RMS(Int)= 0.00091668 Iteration 4 RMS(Cart)= 0.00006535 RMS(Int)= 0.00094270 Iteration 5 RMS(Cart)= 0.00002319 RMS(Int)= 0.00095230 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095575 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095698 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095742 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.070427 -0.065632 0.069411 2 8 0 1.301356 0.348251 0.685702 3 6 0 1.393795 0.129293 2.030069 4 8 0 1.006882 0.891001 2.861225 5 1 0 -0.773358 0.476992 0.500245 6 1 0 0.165389 0.176693 -0.985829 7 1 0 -0.078393 -1.143437 0.183957 8 1 0 1.915198 -0.813163 2.267720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437463 0.000000 3 C 2.373495 1.365214 0.000000 4 O 3.096179 2.261458 1.191941 0.000000 5 H 1.091803 2.086961 2.675408 2.985781 0.000000 6 H 1.086863 2.028267 3.256818 4.002271 1.783211 7 H 1.094043 2.092985 2.682407 3.533345 1.791314 8 H 2.965559 2.056323 1.102979 2.020263 3.466526 6 7 8 6 H 0.000000 7 H 1.780610 0.000000 8 H 3.824555 2.902680 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.4489588 5.3753503 4.9769376 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1472602776 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.78D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001766 -0.002737 -0.004422 Rot= 0.999999 -0.000459 0.000713 -0.000593 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122685835 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000561470 0.001125264 0.000200905 2 8 0.000405080 -0.001907234 -0.000294709 3 6 0.000753745 0.000998803 0.000002843 4 8 -0.001018126 -0.000490538 0.000094825 5 1 -0.000005895 -0.000021965 0.000000835 6 1 0.000007176 0.000009007 0.000000788 7 1 0.000045715 0.000027159 0.000010571 8 1 0.000373774 0.000259504 -0.000016057 ------------------------------------------------------------------- Cartesian Forces: Max 0.001907234 RMS 0.000597675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001667081 RMS 0.000451530 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 274 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03330 0.09867 0.10479 0.15402 Eigenvalues --- 0.15979 0.16688 0.19324 0.24070 0.28355 Eigenvalues --- 0.33517 0.34707 0.34807 0.35026 0.36749 Eigenvalues --- 0.40210 0.919771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08649194D-05 EMin= 1.94796287D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00474584 RMS(Int)= 0.00001805 Iteration 2 RMS(Cart)= 0.00001920 RMS(Int)= 0.00000750 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000750 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71641 0.00002 0.00000 0.00022 0.00022 2.71663 R2 2.06321 -0.00001 0.00000 -0.00004 -0.00004 2.06317 R3 2.05387 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.06744 -0.00003 0.00000 -0.00018 -0.00018 2.06726 R5 2.57988 -0.00004 0.00000 -0.00016 -0.00016 2.57972 R6 2.25244 0.00008 0.00000 0.00015 0.00015 2.25259 R7 2.08433 -0.00005 0.00000 -0.00018 -0.00018 2.08415 A1 1.92785 0.00004 0.00000 0.00039 0.00039 1.92824 A2 1.85172 -0.00001 0.00000 -0.00013 -0.00013 1.85159 A3 1.93398 -0.00007 0.00000 -0.00059 -0.00059 1.93338 A4 1.91754 0.00001 0.00000 -0.00012 -0.00012 1.91742 A5 1.92110 0.00001 0.00000 0.00028 0.00028 1.92137 A6 1.91048 0.00002 0.00000 0.00017 0.00017 1.91065 A7 2.01971 -0.00002 0.00000 0.00138 0.00138 2.02109 A8 2.16783 0.00012 0.00000 0.00042 0.00039 2.16823 A9 1.96192 -0.00008 0.00000 -0.00062 -0.00064 1.96127 A10 2.15226 -0.00002 0.00000 -0.00034 -0.00036 2.15190 D1 1.06600 -0.00003 0.00000 -0.00851 -0.00851 1.05750 D2 -3.13984 -0.00000 0.00000 -0.00852 -0.00852 3.13482 D3 -1.06766 -0.00002 0.00000 -0.00872 -0.00872 -1.07637 D4 -1.51844 0.00167 0.00000 0.00000 0.00000 -1.51844 D5 1.67388 0.00131 0.00000 0.01168 0.01168 1.68557 D6 -3.08547 -0.00040 0.00000 0.01293 0.01293 -3.07254 Item Value Threshold Converged? Maximum Force 0.000432 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010539 0.001800 NO RMS Displacement 0.004746 0.001200 NO Predicted change in Energy=-5.432252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069652 -0.066226 0.068489 2 8 0 1.301627 0.342803 0.686205 3 6 0 1.391863 0.127868 2.031283 4 8 0 1.008319 0.894073 2.859978 5 1 0 -0.773285 0.475689 0.501816 6 1 0 0.164755 0.180739 -0.985664 7 1 0 -0.080299 -1.144261 0.178380 8 1 0 1.918665 -0.810685 2.272014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437581 0.000000 3 C 2.374548 1.365128 0.000000 4 O 3.097690 2.261684 1.192020 0.000000 5 H 1.091781 2.087322 2.673596 2.984977 0.000000 6 H 1.086865 2.028273 3.257386 4.001176 1.783118 7 H 1.093947 2.092597 2.686787 3.539896 1.791390 8 H 2.971295 2.055738 1.102884 2.020057 3.469143 6 7 8 6 H 0.000000 7 H 1.780639 0.000000 8 H 3.830351 2.913835 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.4737047 5.3717955 4.9724909 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1319470031 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.79D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000359 -0.001928 0.000028 Rot= 0.999999 0.000965 0.000231 0.001351 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122691266 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000506794 0.001197704 0.000212863 2 8 -0.000021639 -0.002108538 -0.000336623 3 6 0.002068790 0.001674721 0.000117742 4 8 -0.001542101 -0.000762009 -0.000008424 5 1 0.000000976 0.000000058 0.000000857 6 1 -0.000003514 -0.000001837 0.000000792 7 1 0.000003277 -0.000002237 0.000005436 8 1 0.000001006 0.000002137 0.000007357 ------------------------------------------------------------------- Cartesian Forces: Max 0.002108538 RMS 0.000825473 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002068608 RMS 0.000537024 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 274 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.43D-06 DEPred=-5.43D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.30D-02 DXNew= 8.4853D-01 6.8929D-02 Trust test= 1.00D+00 RLast= 2.30D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03299 0.09869 0.10480 0.15393 Eigenvalues --- 0.15977 0.16689 0.19321 0.24070 0.28335 Eigenvalues --- 0.33517 0.34707 0.34807 0.35026 0.36749 Eigenvalues --- 0.40214 0.919721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01059838D-08 EMin= 1.96882850D-03 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00058536 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71663 -0.00000 0.00000 -0.00000 -0.00000 2.71663 R2 2.06317 -0.00000 -0.00000 -0.00000 -0.00000 2.06317 R3 2.05388 -0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06726 0.00000 -0.00000 0.00002 0.00002 2.06728 R5 2.57972 0.00001 -0.00000 0.00003 0.00003 2.57975 R6 2.25259 0.00000 0.00000 -0.00001 -0.00001 2.25258 R7 2.08415 0.00000 -0.00000 -0.00000 -0.00000 2.08415 A1 1.92824 -0.00000 0.00000 -0.00000 -0.00000 1.92823 A2 1.85159 0.00001 -0.00000 0.00007 0.00007 1.85166 A3 1.93338 -0.00001 -0.00000 -0.00008 -0.00008 1.93330 A4 1.91742 0.00000 -0.00000 0.00003 0.00003 1.91745 A5 1.92137 0.00000 0.00000 -0.00003 -0.00003 1.92134 A6 1.91065 0.00000 0.00000 0.00002 0.00002 1.91067 A7 2.02109 0.00000 0.00000 -0.00001 -0.00001 2.02108 A8 2.16823 0.00002 0.00000 0.00006 0.00006 2.16828 A9 1.96127 -0.00001 -0.00000 0.00003 0.00003 1.96130 A10 2.15190 0.00004 -0.00000 -0.00009 -0.00009 2.15181 D1 1.05750 -0.00000 -0.00000 0.00103 0.00103 1.05852 D2 3.13482 0.00000 -0.00000 0.00111 0.00111 3.13593 D3 -1.07637 0.00000 -0.00000 0.00113 0.00113 -1.07524 D4 -1.51844 0.00207 0.00000 0.00000 -0.00000 -1.51844 D5 1.68557 0.00114 0.00001 0.00007 0.00008 1.68564 D6 -3.07254 -0.00103 0.00001 0.00007 0.00008 -3.07246 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001258 0.001800 YES RMS Displacement 0.000585 0.001200 YES Predicted change in Energy=-5.171176D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4376 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3651 -DE/DX = 0.0 ! ! R6 R(3,4) 1.192 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1029 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.48 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0884 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.7745 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8602 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0865 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.472 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7999 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2302 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.3726 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.295 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 60.59 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 179.6122 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -61.6716 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -87.0 -DE/DX = 0.0021 ! ! D5 D(1,2,3,8) 96.5758 -DE/DX = 0.0011 ! ! D6 D(2,3,4,8) -176.0435 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411931 RMS(Int)= 0.00216790 Iteration 2 RMS(Cart)= 0.00001491 RMS(Int)= 0.00216785 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216785 Iteration 1 RMS(Cart)= 0.00146194 RMS(Int)= 0.00076934 Iteration 2 RMS(Cart)= 0.00051884 RMS(Int)= 0.00085288 Iteration 3 RMS(Cart)= 0.00018414 RMS(Int)= 0.00091687 Iteration 4 RMS(Cart)= 0.00006535 RMS(Int)= 0.00094290 Iteration 5 RMS(Cart)= 0.00002320 RMS(Int)= 0.00095251 Iteration 6 RMS(Cart)= 0.00000823 RMS(Int)= 0.00095596 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095720 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095763 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.069492 -0.065379 0.069064 2 8 0 1.303414 0.340423 0.685020 3 6 0 1.394098 0.127374 2.030384 4 8 0 0.998561 0.888505 2.858118 5 1 0 -0.771073 0.480893 0.501525 6 1 0 0.164879 0.178456 -0.985786 7 1 0 -0.084546 -1.142543 0.181897 8 1 0 1.926472 -0.807729 2.272279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437581 0.000000 3 C 2.374554 1.365144 0.000000 4 O 3.090612 2.261788 1.192020 0.000000 5 H 1.091781 2.087319 2.674014 2.975111 0.000000 6 H 1.086859 2.028321 3.257433 3.996848 1.783134 7 H 1.093958 2.092547 2.686258 3.529934 1.791376 8 H 2.975502 2.055686 1.102884 2.020257 3.474603 6 7 8 6 H 0.000000 7 H 1.780656 0.000000 8 H 3.832852 2.919929 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.3030524 5.3918761 4.9785540 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1566552984 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.83D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001627 -0.002480 -0.004353 Rot= 0.999999 -0.000626 0.000696 -0.000737 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122748406 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000674263 0.001403408 0.000257352 2 8 0.000392677 -0.002422858 -0.000350235 3 6 0.001246059 0.001414725 0.000016773 4 8 -0.001381729 -0.000676776 0.000091142 5 1 -0.000005076 -0.000022349 0.000000766 6 1 0.000009301 0.000010785 -0.000000300 7 1 0.000044658 0.000030688 0.000006189 8 1 0.000368374 0.000262377 -0.000021688 ------------------------------------------------------------------- Cartesian Forces: Max 0.002422858 RMS 0.000784648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002155264 RMS 0.000574095 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 275 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03299 0.09870 0.10479 0.15399 Eigenvalues --- 0.15977 0.16689 0.19321 0.24069 0.28335 Eigenvalues --- 0.33517 0.34707 0.34807 0.35026 0.36749 Eigenvalues --- 0.40214 0.919721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08447369D-05 EMin= 1.96882536D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00477116 RMS(Int)= 0.00001814 Iteration 2 RMS(Cart)= 0.00001945 RMS(Int)= 0.00000746 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000746 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71663 0.00002 0.00000 0.00023 0.00023 2.71686 R2 2.06317 -0.00001 0.00000 -0.00005 -0.00005 2.06312 R3 2.05387 0.00000 0.00000 0.00001 0.00001 2.05387 R4 2.06728 -0.00004 0.00000 -0.00019 -0.00019 2.06709 R5 2.57975 -0.00006 0.00000 -0.00020 -0.00020 2.57954 R6 2.25259 0.00009 0.00000 0.00016 0.00016 2.25275 R7 2.08415 -0.00005 0.00000 -0.00018 -0.00018 2.08397 A1 1.92824 0.00004 0.00000 0.00038 0.00038 1.92862 A2 1.85166 -0.00001 0.00000 -0.00012 -0.00012 1.85154 A3 1.93330 -0.00007 0.00000 -0.00061 -0.00061 1.93269 A4 1.91746 0.00001 0.00000 -0.00012 -0.00012 1.91734 A5 1.92134 0.00001 0.00000 0.00028 0.00028 1.92162 A6 1.91067 0.00002 0.00000 0.00017 0.00017 1.91084 A7 2.02108 -0.00002 0.00000 0.00137 0.00137 2.02245 A8 2.16838 0.00012 0.00000 0.00043 0.00041 2.16878 A9 1.96117 -0.00009 0.00000 -0.00067 -0.00069 1.96049 A10 2.15227 -0.00000 0.00000 -0.00034 -0.00036 2.15191 D1 1.05852 -0.00003 0.00000 -0.00862 -0.00862 1.04990 D2 3.13593 -0.00001 0.00000 -0.00863 -0.00863 3.12730 D3 -1.07524 -0.00003 0.00000 -0.00882 -0.00882 -1.08407 D4 -1.50098 0.00216 0.00000 0.00000 0.00000 -1.50098 D5 1.69524 0.00157 0.00000 0.01165 0.01165 1.70689 D6 -3.08113 -0.00064 0.00000 0.01290 0.01290 -3.06823 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.010629 0.001800 NO RMS Displacement 0.004772 0.001200 NO Predicted change in Energy=-5.421863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068722 -0.065987 0.068156 2 8 0 1.303668 0.334919 0.685543 3 6 0 1.392174 0.125943 2.031581 4 8 0 1.000049 0.891640 2.856845 5 1 0 -0.770992 0.479526 0.503160 6 1 0 0.164254 0.182553 -0.985585 7 1 0 -0.086424 -1.143377 0.176273 8 1 0 1.929846 -0.805216 2.276527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437701 0.000000 3 C 2.375584 1.365036 0.000000 4 O 3.092120 2.262006 1.192105 0.000000 5 H 1.091757 2.087675 2.672148 2.974265 0.000000 6 H 1.086862 2.028337 3.257957 3.995701 1.783042 7 H 1.093859 2.092146 2.690650 3.536550 1.791453 8 H 2.981131 2.055051 1.102790 2.020053 3.477055 6 7 8 6 H 0.000000 7 H 1.780686 0.000000 8 H 3.838538 2.931001 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.3278254 5.3883536 4.9741467 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1418422483 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.83D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000363 -0.001949 0.000043 Rot= 0.999999 0.000980 0.000228 0.001369 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122753831 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000614928 0.001477158 0.000266254 2 8 -0.000038177 -0.002625513 -0.000402090 3 6 0.002554206 0.002101353 0.000140525 4 8 -0.001901514 -0.000954132 -0.000012819 5 1 0.000001277 0.000000294 0.000001563 6 1 -0.000001872 -0.000000337 -0.000000140 7 1 0.000001398 0.000000321 0.000001040 8 1 -0.000000390 0.000000857 0.000005668 ------------------------------------------------------------------- Cartesian Forces: Max 0.002625513 RMS 0.001024150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002555876 RMS 0.000663525 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 275 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.43D-06 DEPred=-5.42D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 8.4853D-01 6.9203D-02 Trust test= 1.00D+00 RLast= 2.31D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00197 0.03301 0.09872 0.10480 0.15390 Eigenvalues --- 0.15978 0.16690 0.19320 0.24071 0.28316 Eigenvalues --- 0.33517 0.34707 0.34807 0.35025 0.36749 Eigenvalues --- 0.40204 0.919651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96846861D-03 Quartic linear search produced a step of 0.00122. Iteration 1 RMS(Cart)= 0.00005221 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71686 -0.00000 0.00000 0.00000 0.00000 2.71686 R2 2.06312 -0.00000 -0.00000 -0.00000 -0.00000 2.06312 R3 2.05387 -0.00000 0.00000 0.00000 0.00000 2.05387 R4 2.06709 -0.00000 -0.00000 -0.00000 -0.00000 2.06709 R5 2.57954 -0.00000 -0.00000 -0.00001 -0.00001 2.57954 R6 2.25275 0.00000 0.00000 0.00000 0.00000 2.25276 R7 2.08397 0.00000 -0.00000 -0.00000 -0.00000 2.08397 A1 1.92862 -0.00000 0.00000 -0.00001 -0.00001 1.92860 A2 1.85154 0.00000 -0.00000 0.00002 0.00002 1.85156 A3 1.93269 -0.00000 -0.00000 -0.00001 -0.00001 1.93267 A4 1.91734 0.00000 -0.00000 0.00000 0.00000 1.91734 A5 1.92162 0.00000 0.00000 0.00000 0.00000 1.92162 A6 1.91084 0.00000 0.00000 0.00000 0.00000 1.91084 A7 2.02245 -0.00000 0.00000 -0.00001 -0.00001 2.02244 A8 2.16878 0.00003 0.00000 0.00003 0.00003 2.16882 A9 1.96049 -0.00002 -0.00000 0.00003 0.00003 1.96051 A10 2.15191 0.00007 -0.00000 -0.00006 -0.00006 2.15185 D1 1.04990 -0.00000 -0.00001 -0.00009 -0.00010 1.04980 D2 3.12730 -0.00000 -0.00001 -0.00009 -0.00010 3.12720 D3 -1.08407 0.00000 -0.00001 -0.00008 -0.00009 -1.08416 D4 -1.50098 0.00256 0.00000 0.00000 -0.00000 -1.50098 D5 1.70689 0.00141 0.00001 -0.00001 0.00000 1.70689 D6 -3.06823 -0.00127 0.00002 -0.00002 -0.00000 -3.06823 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000095 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-4.790709D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4377 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0918 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.365 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1921 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5017 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0856 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.7347 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8552 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1006 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4831 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8778 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2621 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.3276 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2952 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 60.1548 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 179.1811 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -62.1125 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -86.0 -DE/DX = 0.0026 ! ! D5 D(1,2,3,8) 97.7975 -DE/DX = 0.0014 ! ! D6 D(2,3,4,8) -175.7967 -DE/DX = -0.0013 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411724 RMS(Int)= 0.00216806 Iteration 2 RMS(Cart)= 0.00001489 RMS(Int)= 0.00216801 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216801 Iteration 1 RMS(Cart)= 0.00146142 RMS(Int)= 0.00076952 Iteration 2 RMS(Cart)= 0.00051874 RMS(Int)= 0.00085309 Iteration 3 RMS(Cart)= 0.00018414 RMS(Int)= 0.00091711 Iteration 4 RMS(Cart)= 0.00006536 RMS(Int)= 0.00094316 Iteration 5 RMS(Cart)= 0.00002320 RMS(Int)= 0.00095277 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095623 Iteration 7 RMS(Cart)= 0.00000292 RMS(Int)= 0.00095746 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095790 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.068611 -0.065268 0.068737 2 8 0 1.305593 0.332137 0.684313 3 6 0 1.394381 0.125541 2.030696 4 8 0 0.990570 0.886556 2.854663 5 1 0 -0.768647 0.484280 0.503396 6 1 0 0.164180 0.180859 -0.985568 7 1 0 -0.090531 -1.141847 0.179089 8 1 0 1.937139 -0.802257 2.277175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437703 0.000000 3 C 2.375575 1.365032 0.000000 4 O 3.085022 2.262086 1.192111 0.000000 5 H 1.091757 2.087667 2.672084 2.963972 0.000000 6 H 1.086862 2.028353 3.257960 3.991027 1.783043 7 H 1.093859 2.092139 2.690666 3.527307 1.791454 8 H 2.985256 2.054972 1.102791 2.020291 3.481774 6 7 8 6 H 0.000000 7 H 1.780689 0.000000 8 H 3.841275 2.937470 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.1597985 5.4085955 4.9802467 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1671682586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001698 -0.002713 -0.004371 Rot= 0.999999 -0.000504 0.000698 -0.000629 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122824160 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779106 0.001703182 0.000292643 2 8 0.000368199 -0.002945877 -0.000410617 3 6 0.001728953 0.001836301 0.000040154 4 8 -0.001735098 -0.000876044 0.000085965 5 1 -0.000004527 -0.000023311 -0.000000361 6 1 0.000007383 0.000008980 0.000000543 7 1 0.000048082 0.000028007 0.000011939 8 1 0.000366114 0.000268762 -0.000020266 ------------------------------------------------------------------- Cartesian Forces: Max 0.002945877 RMS 0.000977556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002642487 RMS 0.000698127 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 276 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00197 0.03301 0.09872 0.10480 0.15397 Eigenvalues --- 0.15978 0.16690 0.19320 0.24069 0.28316 Eigenvalues --- 0.33517 0.34707 0.34807 0.35025 0.36749 Eigenvalues --- 0.40205 0.919651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.08250066D-05 EMin= 1.96846555D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00433382 RMS(Int)= 0.00001716 Iteration 2 RMS(Cart)= 0.00001703 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000754 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71687 0.00002 0.00000 0.00022 0.00022 2.71709 R2 2.06312 -0.00001 0.00000 -0.00005 -0.00005 2.06307 R3 2.05387 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06709 -0.00003 0.00000 -0.00017 -0.00017 2.06693 R5 2.57954 -0.00006 0.00000 -0.00020 -0.00020 2.57934 R6 2.25276 0.00009 0.00000 0.00016 0.00016 2.25292 R7 2.08397 -0.00005 0.00000 -0.00018 -0.00018 2.08379 A1 1.92860 0.00004 0.00000 0.00038 0.00038 1.92899 A2 1.85156 -0.00001 0.00000 -0.00004 -0.00004 1.85152 A3 1.93267 -0.00008 0.00000 -0.00072 -0.00072 1.93195 A4 1.91734 0.00001 0.00000 -0.00008 -0.00008 1.91726 A5 1.92162 0.00001 0.00000 0.00024 0.00024 1.92186 A6 1.91084 0.00002 0.00000 0.00020 0.00020 1.91104 A7 2.02244 -0.00002 0.00000 0.00135 0.00135 2.02379 A8 2.16892 0.00012 0.00000 0.00047 0.00045 2.16936 A9 1.96037 -0.00009 0.00000 -0.00069 -0.00072 1.95966 A10 2.15233 0.00001 0.00000 -0.00040 -0.00042 2.15191 D1 1.04980 -0.00003 0.00000 -0.00738 -0.00738 1.04242 D2 3.12720 -0.00000 0.00000 -0.00728 -0.00728 3.11992 D3 -1.08416 -0.00002 0.00000 -0.00746 -0.00746 -1.09161 D4 -1.48353 0.00264 0.00000 0.00000 0.00000 -1.48353 D5 1.71649 0.00184 0.00000 0.01171 0.01171 1.72821 D6 -3.07690 -0.00088 0.00000 0.01297 0.01297 -3.06393 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009609 0.001800 NO RMS Displacement 0.004334 0.001200 NO Predicted change in Energy=-5.412110D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067800 -0.065734 0.067829 2 8 0 1.305640 0.327053 0.684924 3 6 0 1.392470 0.123999 2.031867 4 8 0 0.991819 0.889055 2.853752 5 1 0 -0.768681 0.483398 0.504437 6 1 0 0.163818 0.184280 -0.985516 7 1 0 -0.092544 -1.142440 0.174281 8 1 0 1.940974 -0.799610 2.280925 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437822 0.000000 3 C 2.376593 1.364927 0.000000 4 O 3.086551 2.262332 1.192194 0.000000 5 H 1.091730 2.088020 2.670728 2.963646 0.000000 6 H 1.086859 2.028426 3.258500 3.990272 1.782971 7 H 1.093772 2.091669 2.694395 3.533041 1.791512 8 H 2.990844 2.054322 1.102697 2.020054 3.484861 6 7 8 6 H 0.000000 7 H 1.780739 0.000000 8 H 3.846552 2.947996 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.1846868 5.4050191 4.9757985 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1522416795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000475 -0.001695 0.000098 Rot= 0.999999 0.000830 0.000215 0.001244 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122829567 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000718778 0.001755991 0.000319838 2 8 -0.000059485 -0.003149367 -0.000462698 3 6 0.003038592 0.002540199 0.000160888 4 8 -0.002258551 -0.001151601 -0.000017349 5 1 0.000001230 0.000000545 0.000002005 6 1 0.000000766 0.000001681 -0.000001003 7 1 -0.000001262 0.000003789 -0.000004780 8 1 -0.000002512 -0.000001237 0.000003097 ------------------------------------------------------------------- Cartesian Forces: Max 0.003149367 RMS 0.001224366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003042406 RMS 0.000789865 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 276 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.41D-06 DEPred=-5.41D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 8.4853D-01 6.5189D-02 Trust test= 9.99D-01 RLast= 2.17D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03346 0.09873 0.10482 0.15388 Eigenvalues --- 0.15985 0.16692 0.19324 0.24071 0.28298 Eigenvalues --- 0.33519 0.34706 0.34806 0.35024 0.36749 Eigenvalues --- 0.40178 0.919561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62489694D-08 EMin= 1.94544955D-03 Quartic linear search produced a step of -0.00034. Iteration 1 RMS(Cart)= 0.00082237 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71709 0.00000 -0.00000 0.00001 0.00001 2.71710 R2 2.06307 -0.00000 0.00000 -0.00000 -0.00000 2.06307 R3 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R4 2.06693 -0.00000 0.00000 -0.00003 -0.00003 2.06690 R5 2.57934 -0.00001 0.00000 -0.00006 -0.00006 2.57928 R6 2.25292 0.00001 -0.00000 0.00002 0.00002 2.25294 R7 2.08379 0.00000 0.00000 0.00000 0.00000 2.08380 A1 1.92899 -0.00000 -0.00000 -0.00002 -0.00002 1.92897 A2 1.85152 -0.00000 0.00000 -0.00005 -0.00005 1.85147 A3 1.93195 0.00001 0.00000 0.00008 0.00008 1.93203 A4 1.91726 0.00000 0.00000 -0.00004 -0.00004 1.91722 A5 1.92186 0.00000 -0.00000 0.00005 0.00005 1.92191 A6 1.91104 -0.00000 -0.00000 -0.00002 -0.00002 1.91103 A7 2.02379 -0.00001 -0.00000 -0.00001 -0.00001 2.02378 A8 2.16936 0.00003 -0.00000 0.00001 0.00001 2.16937 A9 1.95966 -0.00003 0.00000 0.00002 0.00002 1.95967 A10 2.15191 0.00009 0.00000 -0.00002 -0.00002 2.15189 D1 1.04242 -0.00000 0.00000 -0.00149 -0.00149 1.04093 D2 3.11992 -0.00000 0.00000 -0.00158 -0.00158 3.11834 D3 -1.09161 -0.00000 0.00000 -0.00159 -0.00159 -1.09320 D4 -1.48353 0.00304 -0.00000 0.00000 -0.00000 -1.48353 D5 1.72821 0.00167 -0.00000 -0.00008 -0.00009 1.72812 D6 -3.06393 -0.00151 -0.00000 -0.00010 -0.00010 -3.06403 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001738 0.001800 YES RMS Displacement 0.000822 0.001200 YES Predicted change in Energy=-7.563288D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4378 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3649 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1922 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1027 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5228 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0845 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6927 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.851 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1146 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.4946 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9546 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.2954 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.2801 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2955 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 59.7262 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 178.7581 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -62.5448 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -85.0 -DE/DX = 0.003 ! ! D5 D(1,2,3,8) 99.0189 -DE/DX = 0.0017 ! ! D6 D(2,3,4,8) -175.55 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411512 RMS(Int)= 0.00216824 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00216819 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216819 Iteration 1 RMS(Cart)= 0.00146090 RMS(Int)= 0.00076972 Iteration 2 RMS(Cart)= 0.00051864 RMS(Int)= 0.00085331 Iteration 3 RMS(Cart)= 0.00018413 RMS(Int)= 0.00091737 Iteration 4 RMS(Cart)= 0.00006537 RMS(Int)= 0.00094343 Iteration 5 RMS(Cart)= 0.00002321 RMS(Int)= 0.00095305 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095652 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095775 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095819 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.067742 -0.065173 0.068422 2 8 0 1.307729 0.323777 0.683642 3 6 0 1.394652 0.123711 2.030995 4 8 0 0.982682 0.884594 2.851175 5 1 0 -0.766192 0.487595 0.505316 6 1 0 0.163512 0.183311 -0.985316 7 1 0 -0.096490 -1.141144 0.176234 8 1 0 1.947662 -0.796672 2.282032 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437828 0.000000 3 C 2.376566 1.364897 0.000000 4 O 3.079430 2.262381 1.192207 0.000000 5 H 1.091730 2.088010 2.670085 2.952832 0.000000 6 H 1.086866 2.028394 3.258433 3.985159 1.782953 7 H 1.093759 2.091719 2.695088 3.524703 1.791532 8 H 2.994873 2.054208 1.102698 2.020338 3.488705 6 7 8 6 H 0.000000 7 H 1.780724 0.000000 8 H 3.849561 2.954929 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.0192235 5.4254360 4.9819511 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1783043232 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.91D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001782 -0.003000 -0.004391 Rot= 1.000000 -0.000349 0.000702 -0.000493 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122913056 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000877490 0.002007071 0.000322208 2 8 0.000335817 -0.003475225 -0.000467339 3 6 0.002209441 0.002268044 0.000064057 4 8 -0.002084088 -0.001081841 0.000080255 5 1 -0.000003654 -0.000024277 -0.000001268 6 1 0.000004567 0.000006705 0.000001284 7 1 0.000051993 0.000024454 0.000018853 8 1 0.000363415 0.000275070 -0.000018049 ------------------------------------------------------------------- Cartesian Forces: Max 0.003475225 RMS 0.001173898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003128258 RMS 0.000822552 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 277 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03345 0.09873 0.10482 0.15395 Eigenvalues --- 0.15985 0.16692 0.19324 0.24070 0.28298 Eigenvalues --- 0.33519 0.34706 0.34806 0.35024 0.36749 Eigenvalues --- 0.40178 0.919561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07697728D-05 EMin= 1.94546475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00427388 RMS(Int)= 0.00001699 Iteration 2 RMS(Cart)= 0.00001678 RMS(Int)= 0.00000748 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000748 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71710 0.00002 0.00000 0.00023 0.00023 2.71733 R2 2.06307 -0.00001 0.00000 -0.00006 -0.00006 2.06302 R3 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06690 -0.00003 0.00000 -0.00016 -0.00016 2.06674 R5 2.57928 -0.00006 0.00000 -0.00023 -0.00023 2.57905 R6 2.25294 0.00009 0.00000 0.00017 0.00017 2.25311 R7 2.08380 -0.00005 0.00000 -0.00018 -0.00018 2.08362 A1 1.92897 0.00004 0.00000 0.00037 0.00037 1.92934 A2 1.85147 0.00000 0.00000 -0.00001 -0.00001 1.85146 A3 1.93203 -0.00009 0.00000 -0.00075 -0.00075 1.93128 A4 1.91722 0.00001 0.00000 -0.00006 -0.00006 1.91716 A5 1.92191 0.00001 0.00000 0.00024 0.00024 1.92215 A6 1.91103 0.00002 0.00000 0.00020 0.00020 1.91123 A7 2.02378 -0.00002 0.00000 0.00133 0.00133 2.02511 A8 2.16948 0.00013 0.00000 0.00049 0.00046 2.16994 A9 1.95953 -0.00009 0.00000 -0.00074 -0.00076 1.95877 A10 2.15241 0.00002 0.00000 -0.00041 -0.00043 2.15198 D1 1.04093 -0.00003 0.00000 -0.00727 -0.00727 1.03366 D2 3.11834 0.00000 0.00000 -0.00715 -0.00715 3.11119 D3 -1.09320 -0.00002 0.00000 -0.00732 -0.00732 -1.10051 D4 -1.46608 0.00313 0.00000 0.00000 0.00000 -1.46608 D5 1.73772 0.00211 0.00000 0.01167 0.01167 1.74939 D6 -3.07269 -0.00112 0.00000 0.01293 0.01293 -3.05976 Item Value Threshold Converged? Maximum Force 0.000433 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009543 0.001800 NO RMS Displacement 0.004274 0.001200 NO Predicted change in Energy=-5.384233D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066937 -0.065627 0.067528 2 8 0 1.307737 0.318727 0.684278 3 6 0 1.392749 0.122150 2.032145 4 8 0 0.983924 0.887038 2.850297 5 1 0 -0.766228 0.486736 0.506324 6 1 0 0.163193 0.186661 -0.985257 7 1 0 -0.098487 -1.141702 0.171527 8 1 0 1.951471 -0.793983 2.285657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437948 0.000000 3 C 2.377553 1.364776 0.000000 4 O 3.080948 2.262625 1.192294 0.000000 5 H 1.091701 2.088354 2.668751 2.952539 0.000000 6 H 1.086863 2.028489 3.258939 3.984420 1.782886 7 H 1.093672 2.091227 2.698704 3.530328 1.791586 8 H 3.000345 2.053517 1.102605 2.020098 3.491727 6 7 8 6 H 0.000000 7 H 1.780779 0.000000 8 H 3.854670 2.965263 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 26.0439159 5.4219079 4.9775600 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1638672380 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.92D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000487 -0.001668 0.000110 Rot= 0.999999 0.000817 0.000212 0.001235 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122918440 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000813694 0.002056487 0.000350477 2 8 -0.000093672 -0.003678958 -0.000527418 3 6 0.003511221 0.002981592 0.000190394 4 8 -0.002603505 -0.001361072 -0.000022949 5 1 0.000001143 0.000000231 0.000001567 6 1 -0.000001246 -0.000000056 -0.000000139 7 1 0.000000945 0.000000765 0.000000010 8 1 -0.000001192 0.000001012 0.000008058 ------------------------------------------------------------------- Cartesian Forces: Max 0.003678958 RMS 0.001424809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003526028 RMS 0.000915458 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 277 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.38D-06 DEPred=-5.38D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 8.4853D-01 6.4658D-02 Trust test= 1.00D+00 RLast= 2.16D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03357 0.09875 0.10483 0.15385 Eigenvalues --- 0.15988 0.16693 0.19323 0.24071 0.28276 Eigenvalues --- 0.33520 0.34706 0.34806 0.35024 0.36749 Eigenvalues --- 0.40165 0.919511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.94158715D-03 Quartic linear search produced a step of 0.00051. Iteration 1 RMS(Cart)= 0.00017295 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71733 0.00000 0.00000 0.00001 0.00001 2.71733 R2 2.06302 -0.00000 -0.00000 -0.00000 -0.00000 2.06301 R3 2.05387 0.00000 -0.00000 0.00000 0.00000 2.05387 R4 2.06674 -0.00000 -0.00000 -0.00001 -0.00001 2.06673 R5 2.57905 -0.00000 -0.00000 -0.00002 -0.00002 2.57904 R6 2.25311 0.00000 0.00000 0.00000 0.00000 2.25311 R7 2.08362 0.00000 -0.00000 -0.00000 -0.00000 2.08362 A1 1.92934 -0.00000 0.00000 -0.00001 -0.00001 1.92932 A2 1.85146 0.00000 -0.00000 0.00001 0.00001 1.85147 A3 1.93128 -0.00000 -0.00000 0.00000 0.00000 1.93128 A4 1.91716 0.00000 -0.00000 -0.00001 -0.00001 1.91715 A5 1.92215 0.00000 0.00000 0.00001 0.00001 1.92216 A6 1.91123 -0.00000 0.00000 0.00000 0.00000 1.91123 A7 2.02511 -0.00001 0.00000 -0.00002 -0.00002 2.02509 A8 2.16994 0.00003 0.00000 0.00003 0.00003 2.16997 A9 1.95877 -0.00003 -0.00000 0.00004 0.00004 1.95881 A10 2.15198 0.00010 -0.00000 -0.00007 -0.00007 2.15190 D1 1.03366 -0.00000 -0.00000 -0.00032 -0.00032 1.03334 D2 3.11119 -0.00000 -0.00000 -0.00033 -0.00033 3.11086 D3 -1.10051 -0.00000 -0.00000 -0.00032 -0.00032 -1.10084 D4 -1.46608 0.00353 0.00000 0.00000 -0.00000 -1.46608 D5 1.74939 0.00194 0.00001 -0.00002 -0.00002 1.74937 D6 -3.05976 -0.00175 0.00001 -0.00003 -0.00002 -3.05979 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000344 0.001800 YES RMS Displacement 0.000173 0.001200 YES Predicted change in Energy=-9.199195D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4379 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3648 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1923 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1026 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5429 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.081 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6541 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8451 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1311 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5054 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0303 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3285 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.2293 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.2992 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 59.2244 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 178.2579 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -63.0548 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -84.0 -DE/DX = 0.0035 ! ! D5 D(1,2,3,8) 100.2325 -DE/DX = 0.0019 ! ! D6 D(2,3,4,8) -175.3115 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411286 RMS(Int)= 0.00216840 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00216835 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216835 Iteration 1 RMS(Cart)= 0.00146031 RMS(Int)= 0.00076990 Iteration 2 RMS(Cart)= 0.00051851 RMS(Int)= 0.00085351 Iteration 3 RMS(Cart)= 0.00018412 RMS(Int)= 0.00091760 Iteration 4 RMS(Cart)= 0.00006538 RMS(Int)= 0.00094368 Iteration 5 RMS(Cart)= 0.00002322 RMS(Int)= 0.00095332 Iteration 6 RMS(Cart)= 0.00000824 RMS(Int)= 0.00095678 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095802 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095846 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066842 -0.064932 0.068106 2 8 0 1.309636 0.315847 0.683065 3 6 0 1.394924 0.121783 2.031269 4 8 0 0.974595 0.881893 2.848055 5 1 0 -0.763826 0.491404 0.506619 6 1 0 0.163120 0.185059 -0.985226 7 1 0 -0.102571 -1.140176 0.174228 8 1 0 1.958577 -0.790878 2.286382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437951 0.000000 3 C 2.377535 1.364767 0.000000 4 O 3.073859 2.262707 1.192301 0.000000 5 H 1.091701 2.088348 2.668591 2.942263 0.000000 6 H 1.086864 2.028497 3.258924 3.979713 1.782884 7 H 1.093669 2.091231 2.698821 3.521136 1.791590 8 H 3.004397 2.053433 1.102605 2.020361 3.496180 6 7 8 6 H 0.000000 7 H 1.780779 0.000000 8 H 3.857400 2.971789 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.8813351 5.4423130 4.9835996 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1894745078 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.95D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001662 -0.002768 -0.004327 Rot= 0.999999 -0.000501 0.000687 -0.000623 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123015006 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000974047 0.002290889 0.000369310 2 8 0.000305784 -0.004007986 -0.000511265 3 6 0.002689929 0.002713593 0.000075476 4 8 -0.002434338 -0.001285180 0.000075853 5 1 -0.000002996 -0.000024740 -0.000001498 6 1 0.000006955 0.000008313 0.000000536 7 1 0.000050865 0.000027507 0.000014966 8 1 0.000357848 0.000277604 -0.000023378 ------------------------------------------------------------------- Cartesian Forces: Max 0.004007986 RMS 0.001371596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003610615 RMS 0.000946432 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 278 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03356 0.09875 0.10483 0.15393 Eigenvalues --- 0.15988 0.16693 0.19323 0.24070 0.28276 Eigenvalues --- 0.33520 0.34706 0.34806 0.35024 0.36749 Eigenvalues --- 0.40165 0.919511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.07230045D-05 EMin= 1.94160491D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00467585 RMS(Int)= 0.00001788 Iteration 2 RMS(Cart)= 0.00001916 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71733 0.00002 0.00000 0.00024 0.00024 2.71757 R2 2.06302 -0.00001 0.00000 -0.00006 -0.00006 2.06296 R3 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R4 2.06674 -0.00003 0.00000 -0.00019 -0.00019 2.06655 R5 2.57904 -0.00008 0.00000 -0.00031 -0.00031 2.57873 R6 2.25312 0.00009 0.00000 0.00019 0.00019 2.25331 R7 2.08362 -0.00005 0.00000 -0.00017 -0.00017 2.08345 A1 1.92932 0.00004 0.00000 0.00036 0.00036 1.92968 A2 1.85147 -0.00000 0.00000 -0.00006 -0.00006 1.85141 A3 1.93128 -0.00008 0.00000 -0.00069 -0.00069 1.93059 A4 1.91715 0.00001 0.00000 -0.00009 -0.00009 1.91706 A5 1.92216 0.00001 0.00000 0.00028 0.00028 1.92244 A6 1.91123 0.00002 0.00000 0.00019 0.00019 1.91142 A7 2.02509 -0.00002 0.00000 0.00131 0.00131 2.02640 A8 2.17008 0.00013 0.00000 0.00047 0.00045 2.17054 A9 1.95866 -0.00010 0.00000 -0.00080 -0.00082 1.95784 A10 2.15245 0.00005 0.00000 -0.00038 -0.00040 2.15205 D1 1.03334 -0.00003 0.00000 -0.00853 -0.00853 1.02481 D2 3.11086 -0.00000 0.00000 -0.00849 -0.00849 3.10237 D3 -1.10084 -0.00002 0.00000 -0.00866 -0.00866 -1.10950 D4 -1.44862 0.00361 0.00000 0.00000 0.00000 -1.44862 D5 1.75898 0.00238 0.00000 0.01155 0.01155 1.77053 D6 -3.06845 -0.00136 0.00000 0.01281 0.01281 -3.05564 Item Value Threshold Converged? Maximum Force 0.000430 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010391 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-5.359877D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.066086 -0.065533 0.067244 2 8 0 1.309790 0.310348 0.683664 3 6 0 1.393018 0.120306 2.032404 4 8 0 0.976120 0.884991 2.846817 5 1 0 -0.763747 0.490015 0.508250 6 1 0 0.162603 0.189069 -0.984964 7 1 0 -0.104402 -1.140951 0.168757 8 1 0 1.961829 -0.788245 2.290328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438076 0.000000 3 C 2.378475 1.364603 0.000000 4 O 3.075336 2.262914 1.192400 0.000000 5 H 1.091670 2.088685 2.666715 2.941435 0.000000 6 H 1.086867 2.028563 3.259319 3.978526 1.782802 7 H 1.093570 2.090774 2.703001 3.527602 1.791659 8 H 3.009694 2.052664 1.102513 2.020154 3.498359 6 7 8 6 H 0.000000 7 H 1.780819 0.000000 8 H 3.862628 2.982411 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.9055925 5.4389383 4.9793573 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1761731419 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.96D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000396 -0.001923 0.000081 Rot= 0.999999 0.000969 0.000218 0.001371 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123020360 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000901770 0.002359691 0.000375268 2 8 -0.000135809 -0.004213284 -0.000587740 3 6 0.003979922 0.003431640 0.000219772 4 8 -0.002942998 -0.001576080 -0.000028702 5 1 0.000001490 -0.000000028 0.000001472 6 1 -0.000004224 -0.000002202 0.000000492 7 1 0.000003634 -0.000002994 0.000005782 8 1 -0.000000244 0.000003257 0.000013656 ------------------------------------------------------------------- Cartesian Forces: Max 0.004213284 RMS 0.001625941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004006626 RMS 0.001040299 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 278 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.35D-06 DEPred=-5.36D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8492D-02 Trust test= 9.99D-01 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03329 0.09878 0.10483 0.15382 Eigenvalues --- 0.15986 0.16694 0.19318 0.24071 0.28252 Eigenvalues --- 0.33520 0.34707 0.34807 0.35024 0.36752 Eigenvalues --- 0.40170 0.919491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.23159736D-08 EMin= 1.96262625D-03 Quartic linear search produced a step of -0.00065. Iteration 1 RMS(Cart)= 0.00056273 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71757 -0.00000 -0.00000 0.00000 0.00000 2.71757 R2 2.06296 -0.00000 0.00000 -0.00000 -0.00000 2.06295 R3 2.05388 -0.00000 -0.00000 -0.00001 -0.00001 2.05387 R4 2.06655 0.00000 0.00000 0.00002 0.00002 2.06657 R5 2.57873 0.00001 0.00000 0.00003 0.00003 2.57876 R6 2.25331 -0.00000 -0.00000 -0.00001 -0.00001 2.25330 R7 2.08345 0.00000 0.00000 -0.00000 -0.00000 2.08344 A1 1.92968 -0.00000 -0.00000 -0.00001 -0.00001 1.92967 A2 1.85141 0.00001 0.00000 0.00008 0.00008 1.85149 A3 1.93059 -0.00001 0.00000 -0.00009 -0.00008 1.93050 A4 1.91706 0.00000 0.00000 0.00003 0.00003 1.91709 A5 1.92244 0.00000 -0.00000 -0.00004 -0.00004 1.92241 A6 1.91142 0.00000 -0.00000 0.00002 0.00002 1.91144 A7 2.02640 -0.00000 -0.00000 -0.00003 -0.00003 2.02637 A8 2.17054 0.00004 -0.00000 0.00006 0.00006 2.17060 A9 1.95784 -0.00003 0.00000 0.00007 0.00007 1.95792 A10 2.15205 0.00012 0.00000 -0.00014 -0.00014 2.15192 D1 1.02481 -0.00000 0.00001 0.00099 0.00099 1.02580 D2 3.10237 0.00000 0.00001 0.00107 0.00107 3.10345 D3 -1.10950 0.00000 0.00001 0.00110 0.00110 -1.10840 D4 -1.44862 0.00401 -0.00000 0.00000 -0.00000 -1.44862 D5 1.77053 0.00221 -0.00001 0.00007 0.00006 1.77059 D6 -3.05564 -0.00199 -0.00001 0.00006 0.00006 -3.05558 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001228 0.001800 YES RMS Displacement 0.000563 0.001200 YES Predicted change in Energy=-6.086567D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4381 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0917 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0936 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3646 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1924 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1025 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5627 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0779 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.6145 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8394 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1479 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5164 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1043 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3626 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.1761 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3036 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 58.7171 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 177.7528 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -63.5698 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -83.0 -DE/DX = 0.004 ! ! D5 D(1,2,3,8) 101.4439 -DE/DX = 0.0022 ! ! D6 D(2,3,4,8) -175.0751 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00411052 RMS(Int)= 0.00216856 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00216852 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216852 Iteration 1 RMS(Cart)= 0.00145972 RMS(Int)= 0.00077009 Iteration 2 RMS(Cart)= 0.00051839 RMS(Int)= 0.00085373 Iteration 3 RMS(Cart)= 0.00018410 RMS(Int)= 0.00091785 Iteration 4 RMS(Cart)= 0.00006538 RMS(Int)= 0.00094395 Iteration 5 RMS(Cart)= 0.00002322 RMS(Int)= 0.00095359 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095706 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095830 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095874 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095890 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065955 -0.064684 0.067803 2 8 0 1.311488 0.307920 0.682521 3 6 0 1.395184 0.119848 2.031526 4 8 0 0.966562 0.879077 2.844956 5 1 0 -0.761431 0.495218 0.507897 6 1 0 0.162773 0.186752 -0.985133 7 1 0 -0.108630 -1.139169 0.172302 8 1 0 1.969395 -0.784962 2.290628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438076 0.000000 3 C 2.378468 1.364621 0.000000 4 O 3.068283 2.263033 1.192399 0.000000 5 H 1.091669 2.088676 2.667084 2.931750 0.000000 6 H 1.086861 2.028620 3.259378 3.974290 1.782819 7 H 1.093580 2.090724 2.702461 3.517448 1.791646 8 H 3.013775 2.052618 1.102513 2.020392 3.503485 6 7 8 6 H 0.000000 7 H 1.780837 0.000000 8 H 3.865065 2.988471 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.7459051 5.4593129 4.9852746 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2012434469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.99D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001537 -0.002504 -0.004263 Rot= 0.999999 -0.000672 0.000672 -0.000770 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123129912 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001065243 0.002573327 0.000415205 2 8 0.000270443 -0.004543744 -0.000550579 3 6 0.003165904 0.003168104 0.000084676 4 8 -0.002779505 -0.001493050 0.000071490 5 1 -0.000002636 -0.000025166 -0.000001940 6 1 0.000010143 0.000010170 0.000000000 7 1 0.000049189 0.000030961 0.000010327 8 1 0.000351705 0.000279396 -0.000029177 ------------------------------------------------------------------- Cartesian Forces: Max 0.004543744 RMS 0.001570363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004089244 RMS 0.001069693 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 279 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03328 0.09879 0.10483 0.15389 Eigenvalues --- 0.15986 0.16694 0.19318 0.24069 0.28252 Eigenvalues --- 0.33520 0.34707 0.34807 0.35024 0.36752 Eigenvalues --- 0.40170 0.919491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06417085D-05 EMin= 1.96262896D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00465165 RMS(Int)= 0.00001774 Iteration 2 RMS(Cart)= 0.00001908 RMS(Int)= 0.00000724 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000724 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71757 0.00002 0.00000 0.00024 0.00024 2.71781 R2 2.06296 -0.00001 0.00000 -0.00006 -0.00006 2.06289 R3 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R4 2.06657 -0.00004 0.00000 -0.00019 -0.00019 2.06638 R5 2.57876 -0.00010 0.00000 -0.00035 -0.00035 2.57841 R6 2.25331 0.00010 0.00000 0.00020 0.00020 2.25350 R7 2.08345 -0.00005 0.00000 -0.00017 -0.00017 2.08328 A1 1.92967 0.00004 0.00000 0.00035 0.00035 1.93002 A2 1.85149 -0.00001 0.00000 -0.00004 -0.00004 1.85145 A3 1.93050 -0.00008 0.00000 -0.00071 -0.00071 1.92979 A4 1.91709 0.00001 0.00000 -0.00009 -0.00009 1.91701 A5 1.92241 0.00001 0.00000 0.00028 0.00028 1.92269 A6 1.91144 0.00002 0.00000 0.00019 0.00019 1.91164 A7 2.02637 -0.00003 0.00000 0.00128 0.00128 2.02765 A8 2.17071 0.00013 0.00000 0.00049 0.00047 2.17118 A9 1.95775 -0.00011 0.00000 -0.00084 -0.00086 1.95690 A10 2.15249 0.00008 0.00000 -0.00038 -0.00040 2.15209 D1 1.02580 -0.00003 0.00000 -0.00854 -0.00854 1.01726 D2 3.10345 -0.00000 0.00000 -0.00848 -0.00848 3.09496 D3 -1.10840 -0.00003 0.00000 -0.00866 -0.00866 -1.11706 D4 -1.43117 0.00409 0.00000 0.00000 0.00000 -1.43117 D5 1.78020 0.00264 0.00000 0.01148 0.01148 1.79168 D6 -3.06424 -0.00160 0.00000 0.01274 0.01274 -3.05150 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.010393 0.001800 NO RMS Displacement 0.004652 0.001200 NO Predicted change in Energy=-5.318730D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065210 -0.065288 0.066961 2 8 0 1.311623 0.302421 0.683136 3 6 0 1.393289 0.118364 2.032633 4 8 0 0.968101 0.882188 2.843712 5 1 0 -0.761344 0.493804 0.509559 6 1 0 0.162281 0.190754 -0.984844 7 1 0 -0.110430 -1.139936 0.166862 8 1 0 1.972567 -0.782306 2.294481 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438203 0.000000 3 C 2.379367 1.364437 0.000000 4 O 3.069735 2.263234 1.192502 0.000000 5 H 1.091636 2.089007 2.665174 2.930886 0.000000 6 H 1.086864 2.028698 3.259723 3.973068 1.782740 7 H 1.093480 2.090255 2.706583 3.523882 1.791713 8 H 3.018936 2.051807 1.102422 2.020185 3.505521 6 7 8 6 H 0.000000 7 H 1.780880 0.000000 8 H 3.870136 2.998923 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.7697272 5.4560275 4.9811260 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1885790654 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.00D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000397 -0.001923 0.000086 Rot= 0.999999 0.000970 0.000214 0.001374 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123135231 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000988549 0.002641016 0.000418433 2 8 -0.000174381 -0.004749130 -0.000635170 3 6 0.004445771 0.003894267 0.000236113 4 8 -0.003282265 -0.001787876 -0.000032972 5 1 0.000001302 0.000000197 0.000001743 6 1 -0.000001453 -0.000000328 -0.000000064 7 1 0.000001199 0.000000176 0.000000540 8 1 -0.000001625 0.000001678 0.000011376 ------------------------------------------------------------------- Cartesian Forces: Max 0.004749130 RMS 0.001826567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004482126 RMS 0.001163801 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 279 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.32D-06 DEPred=-5.32D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-02 DXNew= 8.4853D-01 6.8261D-02 Trust test= 1.00D+00 RLast= 2.28D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00196 0.03337 0.09881 0.10484 0.15378 Eigenvalues --- 0.15988 0.16696 0.19317 0.24071 0.28229 Eigenvalues --- 0.33520 0.34707 0.34807 0.35023 0.36754 Eigenvalues --- 0.40153 0.919451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.96042790D-03 Quartic linear search produced a step of 0.00025. Iteration 1 RMS(Cart)= 0.00012862 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71781 0.00000 0.00000 0.00001 0.00001 2.71781 R2 2.06289 -0.00000 -0.00000 -0.00000 -0.00000 2.06289 R3 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.06638 -0.00000 -0.00000 -0.00000 -0.00000 2.06637 R5 2.57841 -0.00000 -0.00000 -0.00001 -0.00001 2.57840 R6 2.25350 0.00000 0.00000 0.00000 0.00000 2.25351 R7 2.08328 0.00000 -0.00000 -0.00000 -0.00000 2.08327 A1 1.93002 -0.00000 0.00000 -0.00002 -0.00002 1.93000 A2 1.85145 0.00000 -0.00000 0.00001 0.00001 1.85146 A3 1.92979 -0.00000 -0.00000 -0.00000 -0.00000 1.92979 A4 1.91701 0.00000 -0.00000 -0.00000 -0.00000 1.91701 A5 1.92269 0.00000 0.00000 0.00001 0.00001 1.92270 A6 1.91164 0.00000 0.00000 0.00000 0.00000 1.91164 A7 2.02765 -0.00001 0.00000 -0.00003 -0.00003 2.02762 A8 2.17118 0.00004 0.00000 0.00004 0.00004 2.17121 A9 1.95690 -0.00004 -0.00000 0.00007 0.00007 1.95696 A10 2.15209 0.00015 -0.00000 -0.00010 -0.00010 2.15199 D1 1.01726 -0.00000 -0.00000 -0.00023 -0.00023 1.01703 D2 3.09496 -0.00000 -0.00000 -0.00023 -0.00023 3.09473 D3 -1.11706 0.00000 -0.00000 -0.00022 -0.00023 -1.11728 D4 -1.43117 0.00448 0.00000 0.00000 -0.00000 -1.43117 D5 1.79168 0.00247 0.00000 -0.00002 -0.00002 1.79167 D6 -3.05150 -0.00222 0.00000 -0.00003 -0.00003 -3.05153 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-8.223826D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4382 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3644 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1925 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1024 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.582 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0801 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5688 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8365 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1621 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5288 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1757 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.3993 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.1219 -DE/DX = 0.0 ! ! A10 A(4,3,8) 123.3057 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 58.2845 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 177.3284 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -64.0026 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -82.0 -DE/DX = 0.0045 ! ! D5 D(1,2,3,8) 102.6557 -DE/DX = 0.0025 ! ! D6 D(2,3,4,8) -174.8381 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410821 RMS(Int)= 0.00216877 Iteration 2 RMS(Cart)= 0.00001483 RMS(Int)= 0.00216872 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216872 Iteration 1 RMS(Cart)= 0.00145918 RMS(Int)= 0.00077032 Iteration 2 RMS(Cart)= 0.00051830 RMS(Int)= 0.00085399 Iteration 3 RMS(Cart)= 0.00018411 RMS(Int)= 0.00091815 Iteration 4 RMS(Cart)= 0.00006540 RMS(Int)= 0.00094427 Iteration 5 RMS(Cart)= 0.00002323 RMS(Int)= 0.00095392 Iteration 6 RMS(Cart)= 0.00000825 RMS(Int)= 0.00095740 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095864 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095908 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.065122 -0.064582 0.067532 2 8 0 1.313453 0.299550 0.681954 3 6 0 1.395431 0.118010 2.031767 4 8 0 0.958860 0.876829 2.841504 5 1 0 -0.758908 0.498509 0.509768 6 1 0 0.162260 0.189078 -0.984844 7 1 0 -0.114526 -1.138358 0.169643 8 1 0 1.979605 -0.779035 2.295177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438206 0.000000 3 C 2.379345 1.364431 0.000000 4 O 3.062669 2.263326 1.192508 0.000000 5 H 1.091636 2.088998 2.665040 2.920761 0.000000 6 H 1.086865 2.028710 3.259709 3.968439 1.782740 7 H 1.093479 2.090255 2.706647 3.514538 1.791716 8 H 3.022927 2.051729 1.102422 2.020465 3.509880 6 7 8 6 H 0.000000 7 H 1.780881 0.000000 8 H 3.872793 3.005394 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6125800 5.4765487 4.9870816 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2142929703 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.03D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001602 -0.002758 -0.004271 Rot= 0.999999 -0.000534 0.000673 -0.000648 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123257633 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001145285 0.002876438 0.000435819 2 8 0.000220250 -0.005082312 -0.000592476 3 6 0.003628817 0.003623189 0.000103614 4 8 -0.003110628 -0.001711815 0.000066054 5 1 -0.000001497 -0.000026095 -0.000002490 6 1 0.000007340 0.000008025 0.000000403 7 1 0.000052660 0.000027544 0.000016590 8 1 0.000348344 0.000285027 -0.000027514 ------------------------------------------------------------------- Cartesian Forces: Max 0.005082312 RMS 0.001769300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004562399 RMS 0.001191862 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 280 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00196 0.03337 0.09881 0.10484 0.15386 Eigenvalues --- 0.15988 0.16696 0.19317 0.24070 0.28229 Eigenvalues --- 0.33520 0.34707 0.34807 0.35023 0.36754 Eigenvalues --- 0.40153 0.919451000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05645038D-05 EMin= 1.96043256D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00420498 RMS(Int)= 0.00001663 Iteration 2 RMS(Cart)= 0.00001662 RMS(Int)= 0.00000726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000726 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71782 0.00002 0.00000 0.00024 0.00024 2.71805 R2 2.06289 -0.00001 0.00000 -0.00007 -0.00007 2.06282 R3 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06638 -0.00003 0.00000 -0.00017 -0.00017 2.06621 R5 2.57840 -0.00010 0.00000 -0.00034 -0.00034 2.57807 R6 2.25351 0.00009 0.00000 0.00019 0.00019 2.25370 R7 2.08328 -0.00005 0.00000 -0.00017 -0.00017 2.08310 A1 1.93000 0.00004 0.00000 0.00034 0.00034 1.93034 A2 1.85146 -0.00000 0.00000 0.00005 0.00005 1.85151 A3 1.92979 -0.00009 0.00000 -0.00082 -0.00082 1.92897 A4 1.91701 0.00001 0.00000 -0.00004 -0.00004 1.91697 A5 1.92270 0.00001 0.00000 0.00024 0.00024 1.92294 A6 1.91164 0.00002 0.00000 0.00022 0.00022 1.91186 A7 2.02762 -0.00003 0.00000 0.00123 0.00123 2.02886 A8 2.17133 0.00014 0.00000 0.00052 0.00050 2.17184 A9 1.95679 -0.00012 0.00000 -0.00085 -0.00087 1.95592 A10 2.15260 0.00009 0.00000 -0.00044 -0.00046 2.15214 D1 1.01703 -0.00003 0.00000 -0.00733 -0.00733 1.00970 D2 3.09473 0.00000 0.00000 -0.00716 -0.00716 3.08757 D3 -1.11728 -0.00002 0.00000 -0.00731 -0.00731 -1.12459 D4 -1.41372 0.00456 0.00000 0.00000 0.00000 -1.41372 D5 1.80128 0.00290 0.00000 0.01150 0.01150 1.81278 D6 -3.06018 -0.00184 0.00000 0.01276 0.01276 -3.04742 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009576 0.001800 NO RMS Displacement 0.004205 0.001200 NO Predicted change in Energy=-5.280332D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064354 -0.065042 0.066692 2 8 0 1.313415 0.294482 0.682635 3 6 0 1.393547 0.116419 2.032843 4 8 0 0.960139 0.879301 2.840608 5 1 0 -0.758902 0.497575 0.510877 6 1 0 0.161994 0.192415 -0.984713 7 1 0 -0.116424 -1.138891 0.165012 8 1 0 1.983174 -0.776260 2.298545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438331 0.000000 3 C 2.380216 1.364254 0.000000 4 O 3.064119 2.263552 1.192609 0.000000 5 H 1.091599 2.089318 2.663587 2.920354 0.000000 6 H 1.086862 2.028851 3.260083 3.967610 1.782684 7 H 1.093390 2.089722 2.710094 3.520072 1.791765 8 H 3.028014 2.050910 1.102331 2.020226 3.512463 6 7 8 6 H 0.000000 7 H 1.780944 0.000000 8 H 3.877475 3.015257 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.6361009 5.4732668 4.9829499 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2016798414 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000482 -0.001669 0.000119 Rot= 0.999999 0.000820 0.000206 0.001246 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123262906 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001069680 0.002920929 0.000459188 2 8 -0.000218427 -0.005286375 -0.000677870 3 6 0.004905307 0.004363957 0.000250196 4 8 -0.003614935 -0.002003823 -0.000036974 5 1 0.000000724 0.000000394 0.000001623 6 1 0.000001822 0.000001632 -0.000000324 7 1 -0.000001485 0.000003543 -0.000004918 8 1 -0.000003327 -0.000000256 0.000009078 ------------------------------------------------------------------- Cartesian Forces: Max 0.005286375 RMS 0.002026832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004952460 RMS 0.001285989 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 280 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.27D-06 DEPred=-5.28D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4166D-02 Trust test= 9.99D-01 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03384 0.09883 0.10485 0.15375 Eigenvalues --- 0.15995 0.16698 0.19322 0.24073 0.28207 Eigenvalues --- 0.33522 0.34706 0.34807 0.35023 0.36752 Eigenvalues --- 0.40113 0.919381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.64978589D-08 EMin= 1.93897817D-03 Quartic linear search produced a step of -0.00118. Iteration 1 RMS(Cart)= 0.00078212 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71805 0.00000 -0.00000 0.00001 0.00001 2.71806 R2 2.06282 0.00000 0.00000 -0.00000 0.00000 2.06282 R3 2.05387 0.00000 0.00000 0.00001 0.00001 2.05388 R4 2.06621 -0.00000 0.00000 -0.00003 -0.00003 2.06618 R5 2.57807 -0.00001 0.00000 -0.00006 -0.00006 2.57801 R6 2.25370 0.00001 -0.00000 0.00001 0.00001 2.25372 R7 2.08310 0.00000 0.00000 -0.00000 -0.00000 2.08310 A1 1.93034 -0.00000 -0.00000 -0.00001 -0.00001 1.93033 A2 1.85151 -0.00001 -0.00000 -0.00006 -0.00006 1.85144 A3 1.92897 0.00001 0.00000 0.00008 0.00008 1.92905 A4 1.91697 0.00000 0.00000 -0.00004 -0.00004 1.91693 A5 1.92294 0.00000 -0.00000 0.00005 0.00005 1.92299 A6 1.91186 -0.00000 -0.00000 -0.00002 -0.00002 1.91184 A7 2.02886 -0.00001 -0.00000 -0.00002 -0.00003 2.02883 A8 2.17184 0.00005 -0.00000 0.00001 0.00001 2.17185 A9 1.95592 -0.00005 0.00000 0.00006 0.00006 1.95597 A10 2.15214 0.00018 0.00000 -0.00006 -0.00006 2.15207 D1 1.00970 -0.00000 0.00001 -0.00141 -0.00140 1.00829 D2 3.08757 -0.00000 0.00001 -0.00150 -0.00149 3.08607 D3 -1.12459 -0.00000 0.00001 -0.00152 -0.00151 -1.12610 D4 -1.41372 0.00495 -0.00000 0.00000 -0.00000 -1.41372 D5 1.81278 0.00273 -0.00001 -0.00007 -0.00009 1.81269 D6 -3.04742 -0.00246 -0.00002 -0.00009 -0.00010 -3.04752 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001644 0.001800 YES RMS Displacement 0.000782 0.001200 YES Predicted change in Energy=-6.736089D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4383 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3643 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1926 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1023 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6004 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0835 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.5219 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8342 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1764 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5415 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2448 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.437 -DE/DX = 0.0 ! ! A9 A(2,3,8) 112.0657 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3083 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 57.8515 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 176.9046 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -64.4343 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -81.0 -DE/DX = 0.005 ! ! D5 D(1,2,3,8) 103.8645 -DE/DX = 0.0027 ! ! D6 D(2,3,4,8) -174.6042 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410587 RMS(Int)= 0.00216899 Iteration 2 RMS(Cart)= 0.00001481 RMS(Int)= 0.00216895 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216895 Iteration 1 RMS(Cart)= 0.00145863 RMS(Int)= 0.00077056 Iteration 2 RMS(Cart)= 0.00051821 RMS(Int)= 0.00085427 Iteration 3 RMS(Cart)= 0.00018412 RMS(Int)= 0.00091847 Iteration 4 RMS(Cart)= 0.00006542 RMS(Int)= 0.00094461 Iteration 5 RMS(Cart)= 0.00002324 RMS(Int)= 0.00095427 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095775 Iteration 7 RMS(Cart)= 0.00000293 RMS(Int)= 0.00095899 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095943 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095959 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.064301 -0.064476 0.067280 2 8 0 1.315362 0.291182 0.681420 3 6 0 1.395669 0.116170 2.031986 4 8 0 0.951212 0.874482 2.838066 5 1 0 -0.756362 0.501797 0.511619 6 1 0 0.161805 0.191356 -0.984541 7 1 0 -0.120403 -1.137510 0.167057 8 1 0 1.989711 -0.773001 2.299613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438338 0.000000 3 C 2.380177 1.364224 0.000000 4 O 3.057043 2.263617 1.192620 0.000000 5 H 1.091600 2.089314 2.662980 2.909821 0.000000 6 H 1.086869 2.028814 3.259986 3.962593 1.782666 7 H 1.093377 2.089773 2.710746 3.511518 1.791785 8 H 3.031917 2.050800 1.102332 2.020548 3.516099 6 7 8 6 H 0.000000 7 H 1.780928 0.000000 8 H 3.880321 3.022125 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.4814739 5.4939277 4.9889399 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2280174374 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001656 -0.003004 -0.004271 Rot= 1.000000 -0.000400 0.000673 -0.000530 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123398013 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001218419 0.003178058 0.000452834 2 8 0.000163194 -0.005621565 -0.000629067 3 6 0.004085633 0.004084745 0.000120853 4 8 -0.003434829 -0.001934259 0.000060789 5 1 -0.000000088 -0.000026981 -0.000002748 6 1 0.000004271 0.000005898 0.000000536 7 1 0.000055998 0.000024047 0.000022694 8 1 0.000344240 0.000290057 -0.000025891 ------------------------------------------------------------------- Cartesian Forces: Max 0.005621565 RMS 0.001968053 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005029758 RMS 0.001312676 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 281 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03383 0.09883 0.10485 0.15383 Eigenvalues --- 0.15995 0.16698 0.19323 0.24071 0.28207 Eigenvalues --- 0.33522 0.34706 0.34807 0.35023 0.36752 Eigenvalues --- 0.40114 0.919381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.04537052D-05 EMin= 1.93900116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00417668 RMS(Int)= 0.00001642 Iteration 2 RMS(Cart)= 0.00001650 RMS(Int)= 0.00000715 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000715 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71806 0.00002 0.00000 0.00024 0.00024 2.71830 R2 2.06282 -0.00002 0.00000 -0.00007 -0.00007 2.06275 R3 2.05388 0.00000 0.00000 -0.00000 -0.00000 2.05388 R4 2.06618 -0.00003 0.00000 -0.00017 -0.00017 2.06601 R5 2.57801 -0.00010 0.00000 -0.00037 -0.00037 2.57764 R6 2.25373 0.00009 0.00000 0.00020 0.00020 2.25393 R7 2.08311 -0.00005 0.00000 -0.00017 -0.00017 2.08294 A1 1.93033 0.00004 0.00000 0.00032 0.00032 1.93065 A2 1.85144 0.00001 0.00000 0.00007 0.00007 1.85151 A3 1.92905 -0.00010 0.00000 -0.00083 -0.00083 1.92822 A4 1.91693 0.00001 0.00000 -0.00003 -0.00003 1.91690 A5 1.92299 0.00001 0.00000 0.00024 0.00024 1.92323 A6 1.91184 0.00003 0.00000 0.00022 0.00022 1.91206 A7 2.02883 -0.00003 0.00000 0.00119 0.00119 2.03002 A8 2.17198 0.00014 0.00000 0.00053 0.00051 2.17249 A9 1.95579 -0.00012 0.00000 -0.00089 -0.00091 1.95488 A10 2.15271 0.00011 0.00000 -0.00045 -0.00046 2.15224 D1 1.00829 -0.00004 0.00000 -0.00735 -0.00735 1.00095 D2 3.08607 0.00000 0.00000 -0.00717 -0.00717 3.07890 D3 -1.12610 -0.00002 0.00000 -0.00731 -0.00731 -1.13341 D4 -1.39626 0.00503 0.00000 0.00000 0.00000 -1.39626 D5 1.82230 0.00316 0.00000 0.01141 0.01141 1.83371 D6 -3.05618 -0.00207 0.00000 0.01267 0.01267 -3.04351 Item Value Threshold Converged? Maximum Force 0.000427 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009570 0.001800 NO RMS Displacement 0.004177 0.001200 NO Predicted change in Energy=-5.224468D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063551 -0.064938 0.066461 2 8 0 1.315316 0.286118 0.682112 3 6 0 1.393794 0.114577 2.033033 4 8 0 0.952500 0.876970 2.837155 5 1 0 -0.756337 0.500830 0.512773 6 1 0 0.161553 0.194691 -0.984380 7 1 0 -0.122258 -1.138036 0.162453 8 1 0 1.993178 -0.770212 2.302893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438465 0.000000 3 C 2.381003 1.364029 0.000000 4 O 3.058458 2.263836 1.192726 0.000000 5 H 1.091561 2.089623 2.661474 2.909357 0.000000 6 H 1.086866 2.028971 3.260309 3.961721 1.782614 7 H 1.093288 2.089229 2.714134 3.517013 1.791832 8 H 3.036857 2.049942 1.102242 2.020311 3.518510 6 7 8 6 H 0.000000 7 H 1.780992 0.000000 8 H 3.884849 3.031806 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.5043907 5.4907595 4.9849246 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2161004010 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.07D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000474 -0.001670 0.000116 Rot= 0.999999 0.000822 0.000204 0.001248 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123403235 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001139043 0.003220541 0.000474059 2 8 -0.000277651 -0.005824781 -0.000722068 3 6 0.005350404 0.004831514 0.000273126 4 8 -0.003932495 -0.002229277 -0.000041547 5 1 0.000001183 0.000000119 0.000001634 6 1 -0.000001277 -0.000000376 0.000000050 7 1 0.000001126 0.000000059 0.000000459 8 1 -0.000002246 0.000002200 0.000014287 ------------------------------------------------------------------- Cartesian Forces: Max 0.005824781 RMS 0.002225811 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005415724 RMS 0.001406364 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 281 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.22D-06 DEPred=-5.22D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.3888D-02 Trust test= 9.99D-01 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03394 0.09885 0.10486 0.15372 Eigenvalues --- 0.15998 0.16700 0.19320 0.24073 0.28183 Eigenvalues --- 0.33522 0.34706 0.34807 0.35023 0.36754 Eigenvalues --- 0.40096 0.919351000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93730786D-03 Quartic linear search produced a step of -0.00035. Iteration 1 RMS(Cart)= 0.00012406 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71830 0.00000 -0.00000 0.00001 0.00001 2.71831 R2 2.06275 -0.00000 0.00000 -0.00000 -0.00000 2.06275 R3 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.06601 -0.00000 0.00000 -0.00000 -0.00000 2.06601 R5 2.57764 -0.00000 0.00000 -0.00001 -0.00001 2.57763 R6 2.25393 0.00000 -0.00000 0.00000 0.00000 2.25393 R7 2.08294 0.00000 0.00000 -0.00000 -0.00000 2.08293 A1 1.93065 -0.00000 -0.00000 -0.00001 -0.00002 1.93064 A2 1.85151 0.00000 -0.00000 0.00001 0.00001 1.85152 A3 1.92822 -0.00000 0.00000 -0.00000 -0.00000 1.92821 A4 1.91690 0.00000 0.00000 -0.00000 -0.00000 1.91690 A5 1.92323 0.00000 -0.00000 0.00001 0.00001 1.92324 A6 1.91206 0.00000 -0.00000 0.00000 0.00000 1.91207 A7 2.03002 -0.00001 -0.00000 -0.00003 -0.00003 2.02999 A8 2.17249 0.00005 -0.00000 0.00004 0.00004 2.17252 A9 1.95488 -0.00005 0.00000 0.00009 0.00009 1.95497 A10 2.15224 0.00020 0.00000 -0.00012 -0.00012 2.15212 D1 1.00095 -0.00000 0.00000 -0.00022 -0.00021 1.00073 D2 3.07890 -0.00000 0.00000 -0.00022 -0.00022 3.07869 D3 -1.13341 0.00000 0.00000 -0.00021 -0.00021 -1.13362 D4 -1.39626 0.00542 -0.00000 0.00000 -0.00000 -1.39626 D5 1.83371 0.00298 -0.00000 -0.00001 -0.00002 1.83369 D6 -3.04351 -0.00269 -0.00000 -0.00003 -0.00003 -3.04354 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000232 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-1.340699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4385 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0916 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,3) 1.364 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1927 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6182 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0837 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4787 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8304 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.193 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5532 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3117 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.4743 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 112.0065 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3144 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 57.3499 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 176.4081 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -64.9396 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -80.0 -DE/DX = 0.0054 ! ! D5 D(1,2,3,8) 105.064 -DE/DX = 0.003 ! ! D6 D(2,3,4,8) -174.38 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410341 RMS(Int)= 0.00216919 Iteration 2 RMS(Cart)= 0.00001479 RMS(Int)= 0.00216915 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216915 Iteration 1 RMS(Cart)= 0.00145802 RMS(Int)= 0.00077078 Iteration 2 RMS(Cart)= 0.00051809 RMS(Int)= 0.00085452 Iteration 3 RMS(Cart)= 0.00018411 RMS(Int)= 0.00091876 Iteration 4 RMS(Cart)= 0.00006543 RMS(Int)= 0.00094492 Iteration 5 RMS(Cart)= 0.00002325 RMS(Int)= 0.00095459 Iteration 6 RMS(Cart)= 0.00000826 RMS(Int)= 0.00095808 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095932 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00095976 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00095992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.063470 -0.064230 0.067027 2 8 0 1.317085 0.283230 0.680959 3 6 0 1.395904 0.114242 2.032177 4 8 0 0.943368 0.871438 2.834967 5 1 0 -0.753865 0.505542 0.512927 6 1 0 0.161575 0.192981 -0.984400 7 1 0 -0.126359 -1.136420 0.165264 8 1 0 2.000118 -0.766782 2.303579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438469 0.000000 3 C 2.380976 1.364023 0.000000 4 O 3.051424 2.263935 1.192731 0.000000 5 H 1.091561 2.089616 2.661343 2.899371 0.000000 6 H 1.086867 2.028982 3.260292 3.957154 1.782614 7 H 1.093287 2.089230 2.714186 3.507581 1.791835 8 H 3.040781 2.049867 1.102242 2.020608 3.522736 6 7 8 6 H 0.000000 7 H 1.780994 0.000000 8 H 3.887440 3.038245 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.3526245 5.5113746 4.9907938 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2419150881 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001547 -0.002761 -0.004211 Rot= 0.999999 -0.000558 0.000660 -0.000665 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123550851 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001290583 0.003456739 0.000488336 2 8 0.000110570 -0.006157837 -0.000654305 3 6 0.004536606 0.004555354 0.000124629 4 8 -0.003756625 -0.002152992 0.000057281 5 1 0.000000105 -0.000027466 -0.000003309 6 1 0.000007727 0.000007609 0.000000292 7 1 0.000054157 0.000027132 0.000018424 8 1 0.000338043 0.000291461 -0.000031349 ------------------------------------------------------------------- Cartesian Forces: Max 0.006157837 RMS 0.002165217 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005489518 RMS 0.001431592 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 282 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03393 0.09885 0.10486 0.15380 Eigenvalues --- 0.15998 0.16700 0.19320 0.24072 0.28182 Eigenvalues --- 0.33522 0.34706 0.34807 0.35023 0.36754 Eigenvalues --- 0.40096 0.919341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03557058D-05 EMin= 1.93733154D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00451054 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00001841 RMS(Int)= 0.00000698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000698 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71831 0.00002 0.00000 0.00025 0.00025 2.71856 R2 2.06275 -0.00002 0.00000 -0.00008 -0.00008 2.06267 R3 2.05388 0.00000 0.00000 0.00001 0.00001 2.05389 R4 2.06601 -0.00003 0.00000 -0.00019 -0.00019 2.06582 R5 2.57763 -0.00012 0.00000 -0.00044 -0.00044 2.57719 R6 2.25393 0.00010 0.00000 0.00022 0.00022 2.25415 R7 2.08293 -0.00006 0.00000 -0.00017 -0.00017 2.08277 A1 1.93064 0.00004 0.00000 0.00032 0.00032 1.93095 A2 1.85152 -0.00000 0.00000 0.00001 0.00001 1.85153 A3 1.92821 -0.00009 0.00000 -0.00077 -0.00077 1.92744 A4 1.91690 0.00001 0.00000 -0.00005 -0.00005 1.91685 A5 1.92324 0.00001 0.00000 0.00028 0.00028 1.92352 A6 1.91207 0.00002 0.00000 0.00021 0.00021 1.91227 A7 2.02999 -0.00004 0.00000 0.00115 0.00115 2.03114 A8 2.17266 0.00015 0.00000 0.00052 0.00050 2.17316 A9 1.95478 -0.00014 0.00000 -0.00094 -0.00096 1.95382 A10 2.15278 0.00014 0.00000 -0.00041 -0.00043 2.15235 D1 1.00073 -0.00003 0.00000 -0.00839 -0.00839 0.99234 D2 3.07869 0.00000 0.00000 -0.00828 -0.00828 3.07041 D3 -1.13362 -0.00002 0.00000 -0.00844 -0.00844 -1.14205 D4 -1.37881 0.00549 0.00000 0.00000 0.00000 -1.37881 D5 1.84331 0.00341 0.00000 0.01127 0.01127 1.85458 D6 -3.05219 -0.00230 0.00000 0.01253 0.01253 -3.03966 Item Value Threshold Converged? Maximum Force 0.000424 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010261 0.001800 NO RMS Displacement 0.004511 0.001200 NO Predicted change in Energy=-5.174225D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062760 -0.064819 0.066250 2 8 0 1.317152 0.277800 0.681621 3 6 0 1.394035 0.112729 2.033198 4 8 0 0.944891 0.874490 2.833742 5 1 0 -0.753755 0.504121 0.514608 6 1 0 0.161181 0.196862 -0.984047 7 1 0 -0.128077 -1.137126 0.160036 8 1 0 2.003110 -0.764057 2.307093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438600 0.000000 3 C 2.381743 1.363789 0.000000 4 O 3.052780 2.264121 1.192846 0.000000 5 H 1.091520 2.089921 2.659380 2.898439 0.000000 6 H 1.086870 2.029106 3.260486 3.955868 1.782550 7 H 1.093187 2.088721 2.718032 3.513768 1.791895 8 H 3.045532 2.048942 1.102154 2.020401 3.524426 6 7 8 6 H 0.000000 7 H 1.781044 0.000000 8 H 3.892000 3.048113 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.3747514 5.5084047 4.9869634 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2311938097 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.11D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000401 -0.001884 0.000089 Rot= 0.999999 0.000951 0.000207 0.001361 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123556018 A.U. after 8 cycles NFock= 8 Conv=0.79D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001201879 0.003516009 0.000486818 2 8 -0.000342569 -0.006362048 -0.000760055 3 6 0.005787721 0.005304060 0.000293054 4 8 -0.004242456 -0.002456956 -0.000045531 5 1 0.000001880 -0.000000048 0.000001954 6 1 -0.000004202 -0.000002071 0.000000083 7 1 0.000003311 -0.000002948 0.000004903 8 1 -0.000001807 0.000004002 0.000018773 ------------------------------------------------------------------- Cartesian Forces: Max 0.006362048 RMS 0.002423571 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005871728 RMS 0.001524879 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 282 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.17D-06 DEPred=-5.17D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6953D-02 Trust test= 9.99D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03374 0.09889 0.10486 0.15368 Eigenvalues --- 0.15997 0.16701 0.19313 0.24073 0.28157 Eigenvalues --- 0.33522 0.34706 0.34807 0.35023 0.36760 Eigenvalues --- 0.40099 0.919341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.14960346D-08 EMin= 1.95372820D-03 Quartic linear search produced a step of -0.00122. Iteration 1 RMS(Cart)= 0.00039695 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71856 -0.00000 -0.00000 0.00000 0.00000 2.71856 R2 2.06267 -0.00000 0.00000 -0.00000 -0.00000 2.06267 R3 2.05389 -0.00000 -0.00000 -0.00001 -0.00001 2.05388 R4 2.06582 0.00000 0.00000 0.00002 0.00002 2.06584 R5 2.57719 0.00001 0.00000 0.00003 0.00003 2.57721 R6 2.25415 -0.00000 -0.00000 -0.00001 -0.00001 2.25414 R7 2.08277 0.00000 0.00000 -0.00000 -0.00000 2.08276 A1 1.93095 -0.00000 -0.00000 -0.00002 -0.00002 1.93093 A2 1.85153 0.00001 -0.00000 0.00008 0.00008 1.85161 A3 1.92744 -0.00001 0.00000 -0.00007 -0.00007 1.92737 A4 1.91685 0.00000 0.00000 0.00003 0.00003 1.91688 A5 1.92352 0.00000 -0.00000 -0.00003 -0.00003 1.92349 A6 1.91227 0.00000 -0.00000 0.00002 0.00002 1.91229 A7 2.03114 -0.00001 -0.00000 -0.00004 -0.00004 2.03110 A8 2.17316 0.00006 -0.00000 0.00006 0.00006 2.17321 A9 1.95382 -0.00006 0.00000 0.00011 0.00011 1.95393 A10 2.15235 0.00022 0.00000 -0.00017 -0.00017 2.15218 D1 0.99234 -0.00000 0.00001 0.00069 0.00070 0.99304 D2 3.07041 0.00000 0.00001 0.00075 0.00076 3.07117 D3 -1.14205 0.00000 0.00001 0.00078 0.00079 -1.14126 D4 -1.37881 0.00587 -0.00000 0.00000 -0.00000 -1.37881 D5 1.85458 0.00324 -0.00001 0.00005 0.00003 1.85462 D6 -3.03966 -0.00291 -0.00002 0.00004 0.00002 -3.03964 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000881 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-5.104886D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4386 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0932 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3638 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1928 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1022 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6355 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.085 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.4342 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8273 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2095 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5652 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3757 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5127 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.9456 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3208 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 56.8568 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 175.9215 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -65.4349 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -79.0 -DE/DX = 0.0059 ! ! D5 D(1,2,3,8) 106.2599 -DE/DX = 0.0032 ! ! D6 D(2,3,4,8) -174.1596 -DE/DX = -0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00410091 RMS(Int)= 0.00216940 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00216936 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216936 Iteration 1 RMS(Cart)= 0.00145743 RMS(Int)= 0.00077102 Iteration 2 RMS(Cart)= 0.00051799 RMS(Int)= 0.00085479 Iteration 3 RMS(Cart)= 0.00018411 RMS(Int)= 0.00091907 Iteration 4 RMS(Cart)= 0.00006544 RMS(Int)= 0.00094526 Iteration 5 RMS(Cart)= 0.00002326 RMS(Int)= 0.00095494 Iteration 6 RMS(Cart)= 0.00000827 RMS(Int)= 0.00095843 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00095967 Iteration 8 RMS(Cart)= 0.00000104 RMS(Int)= 0.00096012 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.062663 -0.064001 0.066794 2 8 0 1.318785 0.275229 0.680516 3 6 0 1.396130 0.112328 2.032345 4 8 0 0.935610 0.868385 2.831831 5 1 0 -0.751322 0.509213 0.514309 6 1 0 0.161358 0.194648 -0.984224 7 1 0 -0.132266 -1.135327 0.163438 8 1 0 2.010337 -0.760475 2.307491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438601 0.000000 3 C 2.381725 1.363803 0.000000 4 O 3.045785 2.264246 1.192845 0.000000 5 H 1.091520 2.089908 2.659605 2.888884 0.000000 6 H 1.086866 2.029160 3.260540 3.951665 1.782564 7 H 1.093196 2.088681 2.717618 3.503647 1.791885 8 H 3.049464 2.048896 1.102153 2.020682 3.529074 6 7 8 6 H 0.000000 7 H 1.781060 0.000000 8 H 3.894402 3.054214 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.2258026 5.5289856 4.9927279 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2565990179 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001463 -0.002572 -0.004161 Rot= 0.999999 -0.000683 0.000650 -0.000771 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123715943 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001355689 0.003734718 0.000518398 2 8 0.000051225 -0.006691854 -0.000675447 3 6 0.004978187 0.005029288 0.000127408 4 8 -0.004069138 -0.002375267 0.000054064 5 1 0.000000227 -0.000027972 -0.000003996 6 1 0.000010784 0.000008865 0.000000299 7 1 0.000052666 0.000029458 0.000015256 8 1 0.000331738 0.000292764 -0.000035982 ------------------------------------------------------------------- Cartesian Forces: Max 0.006691854 RMS 0.002361068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005941509 RMS 0.001548609 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 283 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03373 0.09889 0.10486 0.15376 Eigenvalues --- 0.15998 0.16701 0.19313 0.24072 0.28157 Eigenvalues --- 0.33522 0.34706 0.34807 0.35023 0.36760 Eigenvalues --- 0.40099 0.919341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02261888D-05 EMin= 1.95373954D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00440166 RMS(Int)= 0.00001668 Iteration 2 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000687 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000687 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71856 0.00002 0.00000 0.00025 0.00025 2.71881 R2 2.06267 -0.00002 0.00000 -0.00008 -0.00008 2.06259 R3 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.06584 -0.00004 0.00000 -0.00019 -0.00019 2.06566 R5 2.57721 -0.00014 0.00000 -0.00047 -0.00047 2.57675 R6 2.25415 0.00010 0.00000 0.00022 0.00022 2.25437 R7 2.08277 -0.00006 0.00000 -0.00016 -0.00016 2.08260 A1 1.93093 0.00004 0.00000 0.00030 0.00030 1.93124 A2 1.85161 -0.00001 0.00000 0.00004 0.00004 1.85164 A3 1.92737 -0.00009 0.00000 -0.00080 -0.00080 1.92657 A4 1.91688 0.00001 0.00000 -0.00004 -0.00004 1.91684 A5 1.92349 0.00001 0.00000 0.00027 0.00027 1.92376 A6 1.91229 0.00002 0.00000 0.00021 0.00021 1.91250 A7 2.03110 -0.00004 0.00000 0.00110 0.00110 2.03220 A8 2.17335 0.00015 0.00000 0.00053 0.00051 2.17386 A9 1.95373 -0.00015 0.00000 -0.00097 -0.00099 1.95275 A10 2.15287 0.00017 0.00000 -0.00042 -0.00044 2.15243 D1 0.99304 -0.00003 0.00000 -0.00818 -0.00818 0.98485 D2 3.07117 0.00000 0.00000 -0.00804 -0.00804 3.06313 D3 -1.14126 -0.00002 0.00000 -0.00819 -0.00819 -1.14945 D4 -1.36136 0.00594 0.00000 0.00000 0.00000 -1.36136 D5 1.86424 0.00366 0.00000 0.01119 0.01118 1.87542 D6 -3.04829 -0.00252 0.00000 0.01244 0.01244 -3.03584 Item Value Threshold Converged? Maximum Force 0.000421 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.010094 0.001800 NO RMS Displacement 0.004402 0.001200 NO Predicted change in Energy=-5.109067D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061965 -0.064565 0.066039 2 8 0 1.318819 0.269888 0.681193 3 6 0 1.394274 0.110796 2.033332 4 8 0 0.937086 0.871335 2.830653 5 1 0 -0.751209 0.507854 0.515934 6 1 0 0.161016 0.198406 -0.983874 7 1 0 -0.133965 -1.135988 0.158382 8 1 0 2.013311 -0.757725 2.310842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438733 0.000000 3 C 2.382444 1.363556 0.000000 4 O 3.047104 2.264429 1.192963 0.000000 5 H 1.091476 2.090204 2.657677 2.887973 0.000000 6 H 1.086868 2.029301 3.260695 3.950410 1.782508 7 H 1.093098 2.088157 2.721291 3.509634 1.791940 8 H 3.054073 2.047942 1.102066 2.020471 3.530716 6 7 8 6 H 0.000000 7 H 1.781115 0.000000 8 H 3.898761 3.063815 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.2472247 5.5261358 4.9890178 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2465203465 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000408 -0.001840 0.000089 Rot= 0.999999 0.000926 0.000203 0.001337 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123721048 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001264078 0.003788241 0.000517555 2 8 -0.000402470 -0.006894729 -0.000787089 3 6 0.006217098 0.005784329 0.000299890 4 8 -0.004548675 -0.002680696 -0.000047802 5 1 0.000001147 0.000000162 0.000001692 6 1 -0.000000530 -0.000000064 0.000000044 7 1 0.000000566 0.000000495 -0.000000546 8 1 -0.000003059 0.000002263 0.000016254 ------------------------------------------------------------------- Cartesian Forces: Max 0.006894729 RMS 0.002618962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006318940 RMS 0.001641103 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 283 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.11D-06 DEPred=-5.11D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 8.4853D-01 6.5892D-02 Trust test= 9.99D-01 RLast= 2.20D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.03392 0.09892 0.10487 0.15364 Eigenvalues --- 0.16001 0.16703 0.19313 0.24074 0.28133 Eigenvalues --- 0.33523 0.34706 0.34807 0.35022 0.36762 Eigenvalues --- 0.40072 0.919321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.94801621D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.00025740 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71881 0.00000 -0.00000 0.00001 0.00001 2.71882 R2 2.06259 -0.00000 0.00000 -0.00000 -0.00000 2.06259 R3 2.05388 -0.00000 -0.00000 0.00000 0.00000 2.05389 R4 2.06566 -0.00000 0.00000 -0.00001 -0.00001 2.06565 R5 2.57675 -0.00000 0.00000 -0.00002 -0.00002 2.57673 R6 2.25437 0.00000 -0.00000 0.00000 0.00000 2.25438 R7 2.08260 0.00000 0.00000 -0.00000 -0.00000 2.08260 A1 1.93124 -0.00000 -0.00000 -0.00002 -0.00002 1.93122 A2 1.85164 0.00000 -0.00000 -0.00000 -0.00000 1.85164 A3 1.92657 -0.00000 0.00000 0.00001 0.00001 1.92659 A4 1.91684 0.00000 0.00000 -0.00001 -0.00001 1.91683 A5 1.92376 0.00000 -0.00000 0.00001 0.00001 1.92378 A6 1.91250 -0.00000 -0.00000 -0.00000 -0.00000 1.91250 A7 2.03220 -0.00001 -0.00000 -0.00004 -0.00004 2.03216 A8 2.17386 0.00006 -0.00000 0.00003 0.00003 2.17389 A9 1.95275 -0.00007 0.00000 0.00010 0.00010 1.95285 A10 2.15243 0.00025 0.00000 -0.00013 -0.00013 2.15230 D1 0.98485 -0.00000 0.00001 -0.00046 -0.00045 0.98440 D2 3.06313 -0.00000 0.00000 -0.00048 -0.00047 3.06266 D3 -1.14945 -0.00000 0.00001 -0.00048 -0.00047 -1.14992 D4 -1.36136 0.00632 -0.00000 0.00000 -0.00000 -1.36136 D5 1.87542 0.00348 -0.00001 -0.00003 -0.00004 1.87539 D6 -3.03584 -0.00313 -0.00001 -0.00005 -0.00005 -3.03590 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000505 0.001800 YES RMS Displacement 0.000257 0.001200 YES Predicted change in Energy=-1.492433D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4387 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0915 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3636 -DE/DX = 0.0 ! ! R6 R(3,4) 1.193 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1021 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6517 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0914 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3845 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8269 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2236 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5784 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4365 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.553 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8842 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3252 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 56.428 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 175.5047 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -65.8587 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -78.0 -DE/DX = 0.0063 ! ! D5 D(1,2,3,8) 107.4538 -DE/DX = 0.0035 ! ! D6 D(2,3,4,8) -173.9411 -DE/DX = -0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409844 RMS(Int)= 0.00216965 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00216961 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216961 Iteration 1 RMS(Cart)= 0.00145688 RMS(Int)= 0.00077129 Iteration 2 RMS(Cart)= 0.00051791 RMS(Int)= 0.00085510 Iteration 3 RMS(Cart)= 0.00018413 RMS(Int)= 0.00091943 Iteration 4 RMS(Cart)= 0.00006546 RMS(Int)= 0.00094564 Iteration 5 RMS(Cart)= 0.00002327 RMS(Int)= 0.00095533 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095883 Iteration 7 RMS(Cart)= 0.00000294 RMS(Int)= 0.00096007 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096052 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061898 -0.063887 0.066602 2 8 0 1.320556 0.266891 0.680062 3 6 0 1.396351 0.110501 2.032488 4 8 0 0.928124 0.865772 2.828416 5 1 0 -0.748683 0.512466 0.516153 6 1 0 0.161041 0.196798 -0.983874 7 1 0 -0.138047 -1.134381 0.161060 8 1 0 2.020058 -0.754159 2.311593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438738 0.000000 3 C 2.382411 1.363546 0.000000 4 O 3.040104 2.264528 1.192969 0.000000 5 H 1.091477 2.090197 2.657446 2.878032 0.000000 6 H 1.086870 2.029303 3.260656 3.945821 1.782505 7 H 1.093095 2.088168 2.721461 3.500303 1.791946 8 H 3.057917 2.047863 1.102065 2.020793 3.534668 6 7 8 6 H 0.000000 7 H 1.781113 0.000000 8 H 3.901329 3.070306 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.1007480 5.5468400 4.9948126 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2725273567 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001508 -0.002814 -0.004154 Rot= 0.999999 -0.000549 0.000648 -0.000652 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123893041 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408444 0.004027614 0.000524733 2 8 -0.000022847 -0.007223714 -0.000696179 3 6 0.005404891 0.005500069 0.000137859 4 8 -0.004365996 -0.002604813 0.000050475 5 1 0.000001845 -0.000028872 -0.000003966 6 1 0.000007490 0.000006669 0.000000203 7 1 0.000055787 0.000025773 0.000021264 8 1 0.000327276 0.000297273 -0.000034388 ------------------------------------------------------------------- Cartesian Forces: Max 0.007223714 RMS 0.002555076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006384203 RMS 0.001663328 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 284 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00195 0.03391 0.09892 0.10487 0.15373 Eigenvalues --- 0.16001 0.16703 0.19313 0.24073 0.28132 Eigenvalues --- 0.33523 0.34706 0.34807 0.35022 0.36762 Eigenvalues --- 0.40072 0.919321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.01006818D-05 EMin= 1.94803269D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00403913 RMS(Int)= 0.00001571 Iteration 2 RMS(Cart)= 0.00001584 RMS(Int)= 0.00000682 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000682 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71882 0.00002 0.00000 0.00025 0.00025 2.71907 R2 2.06259 -0.00002 0.00000 -0.00009 -0.00009 2.06251 R3 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05388 R4 2.06565 -0.00003 0.00000 -0.00017 -0.00017 2.06548 R5 2.57673 -0.00014 0.00000 -0.00046 -0.00046 2.57627 R6 2.25438 0.00010 0.00000 0.00022 0.00022 2.25460 R7 2.08260 -0.00006 0.00000 -0.00016 -0.00016 2.08244 A1 1.93122 0.00004 0.00000 0.00028 0.00028 1.93151 A2 1.85164 -0.00000 0.00000 0.00012 0.00012 1.85176 A3 1.92659 -0.00010 0.00000 -0.00088 -0.00088 1.92571 A4 1.91683 0.00001 0.00000 0.00001 0.00001 1.91684 A5 1.92378 0.00001 0.00000 0.00024 0.00024 1.92402 A6 1.91250 0.00003 0.00000 0.00023 0.00023 1.91273 A7 2.03216 -0.00004 0.00000 0.00105 0.00105 2.03321 A8 2.17403 0.00016 0.00000 0.00056 0.00054 2.17457 A9 1.95265 -0.00015 0.00000 -0.00098 -0.00100 1.95165 A10 2.15302 0.00019 0.00000 -0.00047 -0.00049 2.15253 D1 0.98440 -0.00003 0.00000 -0.00724 -0.00724 0.97716 D2 3.06266 0.00000 0.00000 -0.00701 -0.00701 3.05565 D3 -1.14992 -0.00002 0.00000 -0.00714 -0.00714 -1.15706 D4 -1.34390 0.00638 0.00000 0.00000 0.00000 -1.34390 D5 1.88501 0.00390 0.00000 0.01115 0.01114 1.89616 D6 -3.04454 -0.00274 0.00000 0.01240 0.01240 -3.03214 Item Value Threshold Converged? Maximum Force 0.000420 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009426 0.001800 NO RMS Displacement 0.004039 0.001200 NO Predicted change in Energy=-5.046567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061198 -0.064337 0.065852 2 8 0 1.320475 0.261903 0.680778 3 6 0 1.394504 0.108888 2.033442 4 8 0 0.929382 0.868218 2.827501 5 1 0 -0.748608 0.511477 0.517376 6 1 0 0.160853 0.200038 -0.983651 7 1 0 -0.139793 -1.134862 0.156643 8 1 0 2.023284 -0.751325 2.314560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438869 0.000000 3 C 2.383091 1.363302 0.000000 4 O 3.041399 2.264728 1.193085 0.000000 5 H 1.091431 2.090476 2.655835 2.877428 0.000000 6 H 1.086868 2.029501 3.260836 3.944868 1.782469 7 H 1.093007 2.087595 2.724583 3.505560 1.791986 8 H 3.062421 2.046904 1.101979 2.020557 3.536654 6 7 8 6 H 0.000000 7 H 1.781184 0.000000 8 H 3.905373 3.079385 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 25.1215685 5.5440543 4.9911755 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2627178161 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.17D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000455 -0.001641 0.000099 Rot= 0.999999 0.000807 0.000198 0.001234 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.123898080 A.U. after 8 cycles NFock= 8 Conv=0.80D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001318739 0.004060680 0.000540705 2 8 -0.000469400 -0.007423657 -0.000810018 3 6 0.006634776 0.006265206 0.000306078 4 8 -0.004843856 -0.002907536 -0.000049544 5 1 0.000000455 0.000000269 0.000001294 6 1 0.000002006 0.000001181 0.000000214 7 1 -0.000001238 0.000002675 -0.000003947 8 1 -0.000004004 0.000001181 0.000015218 ------------------------------------------------------------------- Cartesian Forces: Max 0.007423657 RMS 0.002812131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006756957 RMS 0.001754968 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 284 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.04D-06 DEPred=-5.05D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 8.4853D-01 6.2536D-02 Trust test= 9.99D-01 RLast= 2.08D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03432 0.09894 0.10487 0.15361 Eigenvalues --- 0.16006 0.16705 0.19318 0.24077 0.28109 Eigenvalues --- 0.33523 0.34705 0.34807 0.35022 0.36760 Eigenvalues --- 0.40026 0.919271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.39325328D-08 EMin= 1.93157487D-03 Quartic linear search produced a step of -0.00152. Iteration 1 RMS(Cart)= 0.00062546 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71907 0.00000 -0.00000 0.00001 0.00001 2.71908 R2 2.06251 0.00000 0.00000 -0.00000 0.00000 2.06251 R3 2.05388 0.00000 0.00000 0.00001 0.00001 2.05389 R4 2.06548 -0.00000 0.00000 -0.00002 -0.00002 2.06546 R5 2.57627 -0.00001 0.00000 -0.00005 -0.00005 2.57622 R6 2.25460 0.00001 -0.00000 0.00001 0.00001 2.25461 R7 2.08244 0.00000 0.00000 -0.00000 -0.00000 2.08244 A1 1.93151 -0.00000 -0.00000 -0.00001 -0.00001 1.93150 A2 1.85176 -0.00001 -0.00000 -0.00005 -0.00006 1.85170 A3 1.92571 0.00001 0.00000 0.00006 0.00006 1.92577 A4 1.91684 0.00000 -0.00000 -0.00003 -0.00003 1.91681 A5 1.92402 0.00000 -0.00000 0.00004 0.00004 1.92406 A6 1.91273 -0.00000 -0.00000 -0.00001 -0.00001 1.91272 A7 2.03321 -0.00001 -0.00000 -0.00004 -0.00004 2.03317 A8 2.17457 0.00007 -0.00000 0.00002 0.00002 2.17459 A9 1.95165 -0.00008 0.00000 0.00010 0.00010 1.95174 A10 2.15253 0.00028 0.00000 -0.00011 -0.00011 2.15242 D1 0.97716 -0.00000 0.00001 -0.00113 -0.00111 0.97604 D2 3.05565 -0.00000 0.00001 -0.00120 -0.00119 3.05446 D3 -1.15706 -0.00000 0.00001 -0.00121 -0.00120 -1.15826 D4 -1.34390 0.00676 -0.00000 0.00000 -0.00000 -1.34390 D5 1.89616 0.00372 -0.00002 -0.00005 -0.00007 1.89609 D6 -3.03214 -0.00335 -0.00002 -0.00007 -0.00009 -3.03223 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001303 0.001800 YES RMS Displacement 0.000625 0.001200 YES Predicted change in Energy=-4.555751D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4389 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.093 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3633 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1931 -DE/DX = 0.0 ! ! R7 R(3,8) 1.102 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6671 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0978 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3349 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8268 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2381 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.5915 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4943 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.5938 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.8211 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3308 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 55.9871 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 175.0757 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -66.2946 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -77.0 -DE/DX = 0.0068 ! ! D5 D(1,2,3,8) 108.6418 -DE/DX = 0.0037 ! ! D6 D(2,3,4,8) -173.7289 -DE/DX = -0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409593 RMS(Int)= 0.00216991 Iteration 2 RMS(Cart)= 0.00001475 RMS(Int)= 0.00216986 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00216986 Iteration 1 RMS(Cart)= 0.00145632 RMS(Int)= 0.00077157 Iteration 2 RMS(Cart)= 0.00051784 RMS(Int)= 0.00085542 Iteration 3 RMS(Cart)= 0.00018415 RMS(Int)= 0.00091979 Iteration 4 RMS(Cart)= 0.00006549 RMS(Int)= 0.00094602 Iteration 5 RMS(Cart)= 0.00002329 RMS(Int)= 0.00095573 Iteration 6 RMS(Cart)= 0.00000828 RMS(Int)= 0.00095923 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00096048 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096092 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.061147 -0.063742 0.066426 2 8 0 1.322254 0.258653 0.679642 3 6 0 1.396565 0.108658 2.032604 4 8 0 0.920632 0.862939 2.825083 5 1 0 -0.746028 0.515812 0.517878 6 1 0 0.160808 0.198772 -0.983548 7 1 0 -0.143821 -1.133357 0.158908 8 1 0 2.029741 -0.747736 2.315507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.438876 0.000000 3 C 2.383048 1.363278 0.000000 4 O 3.034409 2.264813 1.193094 0.000000 5 H 1.091431 2.090476 2.655348 2.867307 0.000000 6 H 1.086872 2.029469 3.260734 3.940066 1.782455 7 H 1.092997 2.087638 2.725092 3.496677 1.792002 8 H 3.066199 2.046805 1.101979 2.020907 3.540186 6 7 8 6 H 0.000000 7 H 1.781171 0.000000 8 H 3.908011 3.086097 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.9776259 5.5648379 4.9969662 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2890810628 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001519 -0.002954 -0.004132 Rot= 1.000000 -0.000476 0.000644 -0.000586 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124081892 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001455442 0.004311883 0.000532149 2 8 -0.000100576 -0.007750260 -0.000710527 3 6 0.005821935 0.005973601 0.000143637 4 8 -0.004654292 -0.002834712 0.000047757 5 1 0.000003255 -0.000029669 -0.000003917 6 1 0.000005527 0.000005279 -0.000000008 7 1 0.000057697 0.000023379 0.000025062 8 1 0.000321896 0.000300500 -0.000034153 ------------------------------------------------------------------- Cartesian Forces: Max 0.007750260 RMS 0.002746783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006817309 RMS 0.001775613 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 285 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03431 0.09894 0.10488 0.15370 Eigenvalues --- 0.16007 0.16705 0.19318 0.24076 0.28108 Eigenvalues --- 0.33523 0.34705 0.34807 0.35022 0.36760 Eigenvalues --- 0.40026 0.919271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.95017144D-06 EMin= 1.93160593D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00406473 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001597 RMS(Int)= 0.00000667 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000667 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71908 0.00002 0.00000 0.00025 0.00025 2.71933 R2 2.06251 -0.00002 0.00000 -0.00009 -0.00009 2.06242 R3 2.05389 0.00000 0.00000 -0.00000 -0.00000 2.05389 R4 2.06546 -0.00003 0.00000 -0.00017 -0.00017 2.06529 R5 2.57622 -0.00014 0.00000 -0.00050 -0.00050 2.57572 R6 2.25462 0.00010 0.00000 0.00023 0.00023 2.25485 R7 2.08244 -0.00006 0.00000 -0.00016 -0.00016 2.08228 A1 1.93150 0.00004 0.00000 0.00027 0.00027 1.93177 A2 1.85170 0.00001 0.00000 0.00012 0.00012 1.85182 A3 1.92577 -0.00010 0.00000 -0.00087 -0.00087 1.92490 A4 1.91681 0.00001 0.00000 0.00001 0.00001 1.91682 A5 1.92406 0.00001 0.00000 0.00025 0.00025 1.92430 A6 1.91272 0.00003 0.00000 0.00023 0.00023 1.91295 A7 2.03317 -0.00005 0.00000 0.00099 0.00099 2.03417 A8 2.17474 0.00016 0.00000 0.00056 0.00054 2.17528 A9 1.95153 -0.00016 0.00000 -0.00101 -0.00103 1.95051 A10 2.15316 0.00022 0.00000 -0.00046 -0.00048 2.15267 D1 0.97604 -0.00004 0.00000 -0.00742 -0.00742 0.96862 D2 3.05446 0.00001 0.00000 -0.00720 -0.00720 3.04726 D3 -1.15826 -0.00001 0.00000 -0.00732 -0.00732 -1.16558 D4 -1.32645 0.00682 0.00000 0.00000 0.00000 -1.32645 D5 1.90572 0.00414 0.00000 0.01102 0.01102 1.91674 D6 -3.04088 -0.00296 0.00000 0.01227 0.01227 -3.02860 Item Value Threshold Converged? Maximum Force 0.000418 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009515 0.001800 NO RMS Displacement 0.004065 0.001200 NO Predicted change in Energy=-4.970708D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060470 -0.064214 0.065706 2 8 0 1.322189 0.253618 0.680355 3 6 0 1.394731 0.107064 2.033525 4 8 0 0.921929 0.865495 2.824095 5 1 0 -0.745922 0.514718 0.519232 6 1 0 0.160609 0.202099 -0.983265 7 1 0 -0.145506 -1.133864 0.154414 8 1 0 2.032796 -0.744916 2.318437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439009 0.000000 3 C 2.383674 1.363015 0.000000 4 O 3.035651 2.264999 1.193214 0.000000 5 H 1.091383 2.090746 2.653613 2.866559 0.000000 6 H 1.086872 2.029668 3.260845 3.938996 1.782422 7 H 1.092907 2.087067 2.728239 3.502006 1.792042 8 H 3.070541 2.045811 1.101894 2.020678 3.541905 6 7 8 6 H 0.000000 7 H 1.781240 0.000000 8 H 3.911924 3.095041 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.9975966 5.5622173 4.9934867 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2801244497 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000432 -0.001677 0.000085 Rot= 0.999999 0.000830 0.000197 0.001251 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124086858 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001361203 0.004345736 0.000541323 2 8 -0.000550482 -0.007948845 -0.000831392 3 6 0.007037280 0.006741167 0.000318330 4 8 -0.005123297 -0.003140062 -0.000051120 5 1 0.000001372 0.000000042 0.000001729 6 1 -0.000001615 -0.000000745 0.000000123 7 1 0.000001335 -0.000000671 0.000001068 8 1 -0.000003391 0.000003380 0.000019940 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948845 RMS 0.003002699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007184607 RMS 0.001866169 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 285 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.97D-06 DEPred=-4.97D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2678D-02 Trust test= 9.99D-01 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03439 0.09897 0.10488 0.15357 Eigenvalues --- 0.16009 0.16707 0.19314 0.24078 0.28084 Eigenvalues --- 0.33523 0.34705 0.34807 0.35022 0.36763 Eigenvalues --- 0.40009 0.919261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.93260105D-03 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.00008039 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71933 0.00000 -0.00000 0.00001 0.00001 2.71934 R2 2.06242 -0.00000 0.00000 -0.00000 -0.00000 2.06241 R3 2.05389 -0.00000 0.00000 -0.00000 -0.00000 2.05389 R4 2.06529 0.00000 0.00000 0.00000 0.00000 2.06530 R5 2.57572 -0.00000 0.00000 -0.00000 -0.00000 2.57572 R6 2.25485 0.00000 -0.00000 -0.00000 -0.00000 2.25485 R7 2.08228 0.00000 0.00000 -0.00000 -0.00000 2.08227 A1 1.93177 -0.00000 -0.00000 -0.00002 -0.00002 1.93175 A2 1.85182 0.00000 -0.00000 0.00002 0.00002 1.85184 A3 1.92490 -0.00000 0.00000 -0.00001 -0.00001 1.92489 A4 1.91682 0.00000 -0.00000 0.00000 0.00000 1.91682 A5 1.92430 0.00000 -0.00000 0.00000 0.00000 1.92430 A6 1.91295 0.00000 -0.00000 0.00001 0.00000 1.91295 A7 2.03417 -0.00001 -0.00000 -0.00004 -0.00004 2.03412 A8 2.17528 0.00008 -0.00000 0.00004 0.00004 2.17532 A9 1.95051 -0.00008 0.00000 0.00012 0.00012 1.95063 A10 2.15267 0.00030 0.00000 -0.00016 -0.00016 2.15251 D1 0.96862 -0.00000 0.00001 -0.00011 -0.00010 0.96852 D2 3.04726 0.00000 0.00001 -0.00010 -0.00009 3.04717 D3 -1.16558 0.00000 0.00001 -0.00009 -0.00008 -1.16567 D4 -1.32645 0.00718 -0.00000 0.00000 -0.00000 -1.32645 D5 1.91674 0.00396 -0.00001 -0.00001 -0.00002 1.91672 D6 -3.02860 -0.00356 -0.00001 -0.00002 -0.00004 -3.02864 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000212 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-2.173066D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.439 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0914 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0929 -DE/DX = 0.0 ! ! R5 R(2,3) 1.363 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1932 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1019 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6821 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1013 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2884 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8257 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2543 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6038 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5491 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6343 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.7558 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3392 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 55.4979 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 174.5954 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -66.7829 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -76.0 -DE/DX = 0.0072 ! ! D5 D(1,2,3,8) 109.8208 -DE/DX = 0.004 ! ! D6 D(2,3,4,8) -173.5262 -DE/DX = -0.0036 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409334 RMS(Int)= 0.00217015 Iteration 2 RMS(Cart)= 0.00001473 RMS(Int)= 0.00217011 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217011 Iteration 1 RMS(Cart)= 0.00145572 RMS(Int)= 0.00077183 Iteration 2 RMS(Cart)= 0.00051774 RMS(Int)= 0.00085572 Iteration 3 RMS(Cart)= 0.00018416 RMS(Int)= 0.00092014 Iteration 4 RMS(Cart)= 0.00006551 RMS(Int)= 0.00094640 Iteration 5 RMS(Cart)= 0.00002330 RMS(Int)= 0.00095612 Iteration 6 RMS(Cart)= 0.00000829 RMS(Int)= 0.00095962 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00096087 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096132 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096148 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.060404 -0.063494 0.066254 2 8 0 1.323827 0.250726 0.679269 3 6 0 1.396775 0.106758 2.032693 4 8 0 0.913005 0.859583 2.821990 5 1 0 -0.743380 0.519478 0.519236 6 1 0 0.160724 0.200274 -0.983341 7 1 0 -0.149623 -1.132157 0.157334 8 1 0 2.039566 -0.741167 2.319066 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439013 0.000000 3 C 2.383643 1.363013 0.000000 4 O 3.028709 2.265112 1.193217 0.000000 5 H 1.091383 2.090737 2.653517 2.856914 0.000000 6 H 1.086871 2.029686 3.260833 3.934611 1.782424 7 H 1.092908 2.087064 2.728228 3.492363 1.792043 8 H 3.074327 2.045745 1.101893 2.021007 3.545900 6 7 8 6 H 0.000000 7 H 1.781244 0.000000 8 H 3.914366 3.101372 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.8564548 5.5829370 4.9991617 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3059939920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001434 -0.002740 -0.004080 Rot= 0.999999 -0.000615 0.000634 -0.000703 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124282201 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001500943 0.004575531 0.000553582 2 8 -0.000174263 -0.008268384 -0.000716133 3 6 0.006227754 0.006450197 0.000138120 4 8 -0.004935936 -0.003060895 0.000046716 5 1 0.000003071 -0.000030178 -0.000004709 6 1 0.000009383 0.000006743 0.000000155 7 1 0.000055534 0.000025965 0.000021295 8 1 0.000315399 0.000301021 -0.000039025 ------------------------------------------------------------------- Cartesian Forces: Max 0.008268384 RMS 0.002935024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007239434 RMS 0.001885099 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 286 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03439 0.09897 0.10488 0.15366 Eigenvalues --- 0.16009 0.16707 0.19314 0.24077 0.28083 Eigenvalues --- 0.33523 0.34705 0.34807 0.35022 0.36763 Eigenvalues --- 0.40009 0.919261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.80866241D-06 EMin= 1.93263056D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00426142 RMS(Int)= 0.00001588 Iteration 2 RMS(Cart)= 0.00001702 RMS(Int)= 0.00000650 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000650 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71934 0.00002 0.00000 0.00026 0.00026 2.71960 R2 2.06242 -0.00002 0.00000 -0.00009 -0.00009 2.06232 R3 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R4 2.06530 -0.00003 0.00000 -0.00018 -0.00018 2.06511 R5 2.57572 -0.00016 0.00000 -0.00055 -0.00055 2.57517 R6 2.25485 0.00010 0.00000 0.00024 0.00024 2.25509 R7 2.08228 -0.00006 0.00000 -0.00016 -0.00016 2.08212 A1 1.93175 0.00004 0.00000 0.00027 0.00027 1.93202 A2 1.85184 -0.00000 0.00000 0.00007 0.00007 1.85191 A3 1.92489 -0.00009 0.00000 -0.00083 -0.00083 1.92405 A4 1.91682 0.00001 0.00000 -0.00000 -0.00000 1.91682 A5 1.92430 0.00001 0.00000 0.00027 0.00027 1.92457 A6 1.91295 0.00003 0.00000 0.00022 0.00022 1.91317 A7 2.03412 -0.00005 0.00000 0.00094 0.00094 2.03507 A8 2.17547 0.00016 0.00000 0.00055 0.00053 2.17600 A9 1.95041 -0.00017 0.00000 -0.00104 -0.00106 1.94935 A10 2.15328 0.00025 0.00000 -0.00044 -0.00046 2.15282 D1 0.96852 -0.00003 0.00000 -0.00805 -0.00805 0.96047 D2 3.04717 0.00000 0.00000 -0.00786 -0.00786 3.03930 D3 -1.16567 -0.00002 0.00000 -0.00801 -0.00801 -1.17367 D4 -1.30900 0.00724 0.00000 0.00000 0.00000 -1.30900 D5 1.92635 0.00437 0.00000 0.01088 0.01088 1.93723 D6 -3.03728 -0.00317 0.00000 0.01213 0.01213 -3.02516 Item Value Threshold Converged? Maximum Force 0.000415 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009918 0.001800 NO RMS Displacement 0.004262 0.001200 NO Predicted change in Energy=-4.898894D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059756 -0.064047 0.065576 2 8 0 1.323825 0.245477 0.679965 3 6 0 1.394955 0.105220 2.033580 4 8 0 0.914444 0.862499 2.820796 5 1 0 -0.743223 0.518091 0.520930 6 1 0 0.160458 0.203932 -0.982918 7 1 0 -0.151216 -1.132774 0.152475 8 1 0 2.042298 -0.738398 2.322096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439149 0.000000 3 C 2.384208 1.362720 0.000000 4 O 3.029887 2.265274 1.193345 0.000000 5 H 1.091333 2.091005 2.651486 2.855847 0.000000 6 H 1.086874 2.029860 3.260827 3.933249 1.782385 7 H 1.092811 2.086520 2.731635 3.498097 1.792091 8 H 3.078490 2.044702 1.101810 2.020799 3.547124 6 7 8 6 H 0.000000 7 H 1.781303 0.000000 8 H 3.918217 3.110352 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.8754794 5.5805251 4.9958721 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2981268469 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000388 -0.001810 0.000065 Rot= 0.999999 0.000911 0.000197 0.001319 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124287093 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001398792 0.004619457 0.000545186 2 8 -0.000633146 -0.008466811 -0.000845827 3 6 0.007427797 0.007218312 0.000324842 4 8 -0.005393432 -0.003371561 -0.000051631 5 1 0.000001854 -0.000000015 0.000002068 6 1 -0.000003195 -0.000001496 -0.000000180 7 1 0.000002337 -0.000002185 0.000003078 8 1 -0.000003423 0.000004300 0.000022465 ------------------------------------------------------------------- Cartesian Forces: Max 0.008466811 RMS 0.003190075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007601298 RMS 0.001974541 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 286 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.89D-06 DEPred=-4.90D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4344D-02 Trust test= 9.99D-01 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00194 0.03433 0.09900 0.10488 0.15354 Eigenvalues --- 0.16011 0.16709 0.19308 0.24079 0.28059 Eigenvalues --- 0.33523 0.34706 0.34806 0.35022 0.36770 Eigenvalues --- 0.40004 0.919271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.03177861D-08 EMin= 1.94136351D-03 Quartic linear search produced a step of -0.00149. Iteration 1 RMS(Cart)= 0.00015746 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71960 -0.00000 -0.00000 0.00001 0.00001 2.71960 R2 2.06232 -0.00000 0.00000 -0.00000 -0.00000 2.06232 R3 2.05389 -0.00000 -0.00000 -0.00000 -0.00000 2.05389 R4 2.06511 0.00000 0.00000 0.00001 0.00001 2.06512 R5 2.57517 0.00000 0.00000 0.00001 0.00001 2.57518 R6 2.25509 -0.00000 -0.00000 -0.00001 -0.00001 2.25509 R7 2.08212 0.00000 0.00000 -0.00001 -0.00001 2.08211 A1 1.93202 -0.00000 -0.00000 -0.00002 -0.00002 1.93199 A2 1.85191 0.00001 -0.00000 0.00005 0.00005 1.85196 A3 1.92405 -0.00001 0.00000 -0.00004 -0.00004 1.92401 A4 1.91682 0.00000 0.00000 0.00002 0.00002 1.91684 A5 1.92457 0.00000 -0.00000 -0.00001 -0.00001 1.92456 A6 1.91317 0.00000 -0.00000 0.00001 0.00001 1.91318 A7 2.03507 -0.00001 -0.00000 -0.00005 -0.00005 2.03502 A8 2.17600 0.00008 -0.00000 0.00005 0.00005 2.17605 A9 1.94935 -0.00009 0.00000 0.00014 0.00014 1.94949 A10 2.15282 0.00033 0.00000 -0.00019 -0.00019 2.15263 D1 0.96047 -0.00000 0.00001 0.00025 0.00026 0.96072 D2 3.03930 0.00000 0.00001 0.00028 0.00029 3.03960 D3 -1.17367 0.00000 0.00001 0.00030 0.00032 -1.17335 D4 -1.30900 0.00760 -0.00000 0.00000 -0.00000 -1.30900 D5 1.93723 0.00420 -0.00002 0.00002 0.00000 1.93723 D6 -3.02516 -0.00376 -0.00002 0.00000 -0.00002 -3.02517 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-3.586787D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4391 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3627 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1933 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1018 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6963 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1067 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2401 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8259 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2697 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6165 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6007 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.6758 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.6897 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3474 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 55.0307 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 174.1393 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -67.2464 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -75.0 -DE/DX = 0.0076 ! ! D5 D(1,2,3,8) 110.9949 -DE/DX = 0.0042 ! ! D6 D(2,3,4,8) -173.3287 -DE/DX = -0.0038 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00409074 RMS(Int)= 0.00217041 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00217037 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217037 Iteration 1 RMS(Cart)= 0.00145514 RMS(Int)= 0.00077212 Iteration 2 RMS(Cart)= 0.00051766 RMS(Int)= 0.00085605 Iteration 3 RMS(Cart)= 0.00018418 RMS(Int)= 0.00092051 Iteration 4 RMS(Cart)= 0.00006553 RMS(Int)= 0.00094680 Iteration 5 RMS(Cart)= 0.00002331 RMS(Int)= 0.00095653 Iteration 6 RMS(Cart)= 0.00000830 RMS(Int)= 0.00096004 Iteration 7 RMS(Cart)= 0.00000295 RMS(Int)= 0.00096129 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096174 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059688 -0.063282 0.066110 2 8 0 1.325395 0.242706 0.678905 3 6 0 1.396981 0.104893 2.032754 4 8 0 0.905497 0.856309 2.818814 5 1 0 -0.740678 0.523004 0.520742 6 1 0 0.160636 0.201898 -0.983070 7 1 0 -0.155363 -1.130984 0.155634 8 1 0 2.049141 -0.734543 2.322610 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439152 0.000000 3 C 2.384182 1.362727 0.000000 4 O 3.022982 2.265399 1.193345 0.000000 5 H 1.091333 2.090990 2.651525 2.846423 0.000000 6 H 1.086872 2.029899 3.260852 3.929045 1.782393 7 H 1.092816 2.086499 2.731436 3.488163 1.792086 8 H 3.082256 2.044649 1.101808 2.021125 3.551232 6 7 8 6 H 0.000000 7 H 1.781313 0.000000 8 H 3.920573 3.116535 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.7370244 5.6012249 5.0014715 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3238072101 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001389 -0.002663 -0.004041 Rot= 0.999999 -0.000672 0.000627 -0.000749 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124493673 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001537777 0.004839468 0.000565068 2 8 -0.000256052 -0.008779515 -0.000718039 3 6 0.006620139 0.006924221 0.000133064 4 8 -0.005204768 -0.003289228 0.000046264 5 1 0.000003406 -0.000030786 -0.000005253 6 1 0.000011177 0.000007039 0.000000372 7 1 0.000054745 0.000026654 0.000020397 8 1 0.000309130 0.000302146 -0.000041873 ------------------------------------------------------------------- Cartesian Forces: Max 0.008779515 RMS 0.003120223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007650341 RMS 0.001991730 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 287 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00194 0.03432 0.09901 0.10488 0.15363 Eigenvalues --- 0.16011 0.16710 0.19308 0.24077 0.28058 Eigenvalues --- 0.33523 0.34706 0.34806 0.35022 0.36770 Eigenvalues --- 0.40004 0.919271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.64534567D-06 EMin= 1.94138625D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00409316 RMS(Int)= 0.00001527 Iteration 2 RMS(Cart)= 0.00001609 RMS(Int)= 0.00000638 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000638 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71960 0.00001 0.00000 0.00026 0.00026 2.71986 R2 2.06232 -0.00002 0.00000 -0.00010 -0.00010 2.06222 R3 2.05389 0.00000 0.00000 0.00000 0.00000 2.05389 R4 2.06512 -0.00004 0.00000 -0.00017 -0.00017 2.06495 R5 2.57518 -0.00017 0.00000 -0.00057 -0.00057 2.57461 R6 2.25510 0.00010 0.00000 0.00024 0.00024 2.25534 R7 2.08211 -0.00006 0.00000 -0.00015 -0.00015 2.08196 A1 1.93199 0.00004 0.00000 0.00025 0.00025 1.93224 A2 1.85196 -0.00001 0.00000 0.00011 0.00011 1.85207 A3 1.92401 -0.00009 0.00000 -0.00086 -0.00086 1.92315 A4 1.91684 0.00001 0.00000 0.00002 0.00002 1.91686 A5 1.92456 0.00001 0.00000 0.00025 0.00025 1.92481 A6 1.91318 0.00003 0.00000 0.00022 0.00022 1.91340 A7 2.03502 -0.00006 0.00000 0.00089 0.00089 2.03590 A8 2.17620 0.00017 0.00000 0.00056 0.00054 2.17675 A9 1.94927 -0.00018 0.00000 -0.00106 -0.00107 1.94819 A10 2.15342 0.00028 0.00000 -0.00046 -0.00048 2.15294 D1 0.96072 -0.00003 0.00000 -0.00768 -0.00768 0.95304 D2 3.03960 0.00000 0.00000 -0.00746 -0.00746 3.03214 D3 -1.17335 -0.00002 0.00000 -0.00759 -0.00759 -1.18094 D4 -1.29154 0.00765 0.00000 0.00000 0.00000 -1.29154 D5 1.94687 0.00459 0.00000 0.01078 0.01078 1.95764 D6 -3.03381 -0.00338 0.00000 0.01202 0.01202 -3.02179 Item Value Threshold Converged? Maximum Force 0.000411 0.000450 YES RMS Force 0.000133 0.000300 YES Maximum Displacement 0.009625 0.001800 NO RMS Displacement 0.004093 0.001200 NO Predicted change in Energy=-4.817139D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059054 -0.063791 0.065452 2 8 0 1.325353 0.237612 0.679613 3 6 0 1.395176 0.103326 2.033607 4 8 0 0.906844 0.859035 2.817708 5 1 0 -0.740520 0.521745 0.522314 6 1 0 0.160434 0.205350 -0.982679 7 1 0 -0.156944 -1.131530 0.151046 8 1 0 2.051899 -0.731748 2.325438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439289 0.000000 3 C 2.384698 1.362427 0.000000 4 O 3.024115 2.265561 1.193473 0.000000 5 H 1.091281 2.091245 2.649580 2.845418 0.000000 6 H 1.086873 2.030097 3.260825 3.927770 1.782366 7 H 1.092724 2.085938 2.734589 3.493577 1.792126 8 H 3.086282 2.043592 1.101726 2.020909 3.552478 6 7 8 6 H 0.000000 7 H 1.781378 0.000000 8 H 3.924211 3.125187 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.7552350 5.5989471 4.9983126 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3165389786 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000395 -0.001732 0.000060 Rot= 0.999999 0.000864 0.000194 0.001276 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124498485 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001434773 0.004873697 0.000560892 2 8 -0.000712163 -0.008975196 -0.000851993 3 6 0.007805941 0.007696826 0.000320889 4 8 -0.005655835 -0.003599309 -0.000050458 5 1 0.000000866 0.000000167 0.000001450 6 1 0.000000442 0.000000173 0.000000243 7 1 -0.000000121 0.000000830 -0.000001421 8 1 -0.000004358 0.000002812 0.000020398 ------------------------------------------------------------------- Cartesian Forces: Max 0.008975196 RMS 0.003373528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008006242 RMS 0.002079865 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 287 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.81D-06 DEPred=-4.82D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 8.4853D-01 6.2688D-02 Trust test= 9.99D-01 RLast= 2.09D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03457 0.09903 0.10489 0.15350 Eigenvalues --- 0.16014 0.16712 0.19308 0.24081 0.28035 Eigenvalues --- 0.33523 0.34705 0.34806 0.35022 0.36771 Eigenvalues --- 0.39967 0.919251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02829983D-08 EMin= 1.93357008D-03 Quartic linear search produced a step of -0.00140. Iteration 1 RMS(Cart)= 0.00034592 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71986 0.00000 -0.00000 0.00001 0.00001 2.71987 R2 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06222 R3 2.05389 -0.00000 -0.00000 0.00000 0.00000 2.05390 R4 2.06495 -0.00000 0.00000 -0.00001 -0.00001 2.06494 R5 2.57461 -0.00000 0.00000 -0.00002 -0.00002 2.57459 R6 2.25534 0.00000 -0.00000 0.00000 0.00000 2.25534 R7 2.08196 0.00000 0.00000 -0.00000 -0.00000 2.08196 A1 1.93224 -0.00000 -0.00000 -0.00001 -0.00001 1.93223 A2 1.85207 -0.00000 -0.00000 -0.00002 -0.00002 1.85205 A3 1.92315 0.00000 0.00000 0.00003 0.00003 1.92318 A4 1.91686 0.00000 -0.00000 -0.00001 -0.00001 1.91685 A5 1.92481 0.00000 -0.00000 0.00002 0.00002 1.92483 A6 1.91340 -0.00000 -0.00000 -0.00000 -0.00000 1.91340 A7 2.03590 -0.00001 -0.00000 -0.00004 -0.00004 2.03586 A8 2.17675 0.00009 -0.00000 0.00003 0.00003 2.17678 A9 1.94819 -0.00010 0.00000 0.00013 0.00013 1.94832 A10 2.15294 0.00036 0.00000 -0.00016 -0.00016 2.15279 D1 0.95304 -0.00000 0.00001 -0.00062 -0.00061 0.95244 D2 3.03214 -0.00000 0.00001 -0.00065 -0.00064 3.03150 D3 -1.18094 -0.00000 0.00001 -0.00065 -0.00064 -1.18158 D4 -1.29154 0.00801 -0.00000 0.00000 -0.00000 -1.29154 D5 1.95764 0.00442 -0.00002 -0.00003 -0.00005 1.95760 D6 -3.02179 -0.00396 -0.00002 -0.00005 -0.00007 -3.02186 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000694 0.001800 YES RMS Displacement 0.000346 0.001200 YES Predicted change in Energy=-2.374850D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4393 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0913 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0927 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3624 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1935 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1017 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7093 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1158 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1885 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8282 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2835 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6299 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6487 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7184 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.6233 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3546 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 54.6053 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 173.729 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -67.6629 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -74.0 -DE/DX = 0.008 ! ! D5 D(1,2,3,8) 112.1646 -DE/DX = 0.0044 ! ! D6 D(2,3,4,8) -173.1359 -DE/DX = -0.004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408817 RMS(Int)= 0.00217070 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00217065 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217065 Iteration 1 RMS(Cart)= 0.00145460 RMS(Int)= 0.00077243 Iteration 2 RMS(Cart)= 0.00051761 RMS(Int)= 0.00085640 Iteration 3 RMS(Cart)= 0.00018420 RMS(Int)= 0.00092091 Iteration 4 RMS(Cart)= 0.00006556 RMS(Int)= 0.00094723 Iteration 5 RMS(Cart)= 0.00002333 RMS(Int)= 0.00095698 Iteration 6 RMS(Cart)= 0.00000830 RMS(Int)= 0.00096049 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00096175 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096219 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.059002 -0.063136 0.066005 2 8 0 1.326980 0.234513 0.678546 3 6 0 1.397187 0.103086 2.032787 4 8 0 0.898161 0.853250 2.815487 5 1 0 -0.737918 0.526291 0.522500 6 1 0 0.160523 0.203767 -0.982687 7 1 0 -0.161024 -1.129879 0.153662 8 1 0 2.058386 -0.727891 2.326200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439294 0.000000 3 C 2.384660 1.362414 0.000000 4 O 3.017218 2.265666 1.193479 0.000000 5 H 1.091281 2.091241 2.649291 2.835745 0.000000 6 H 1.086875 2.030088 3.260760 3.923272 1.782360 7 H 1.092720 2.085959 2.734838 3.484250 1.792135 8 H 3.089970 2.043511 1.101725 2.021270 3.556068 6 7 8 6 H 0.000000 7 H 1.781374 0.000000 8 H 3.926652 3.131661 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6192162 5.6197294 5.0039206 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3426722809 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001407 -0.002845 -0.004018 Rot= 0.999999 -0.000571 0.000623 -0.000659 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124715979 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001563702 0.005108786 0.000559925 2 8 -0.000348892 -0.009283162 -0.000717107 3 6 0.006996701 0.007392742 0.000131723 4 8 -0.005458109 -0.003520538 0.000046189 5 1 0.000005111 -0.000031636 -0.000004889 6 1 0.000008358 0.000005224 -0.000000037 7 1 0.000056897 0.000023475 0.000025075 8 1 0.000303637 0.000305108 -0.000040879 ------------------------------------------------------------------- Cartesian Forces: Max 0.009283162 RMS 0.003301988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008048953 RMS 0.002095218 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 288 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03456 0.09903 0.10489 0.15360 Eigenvalues --- 0.16015 0.16712 0.19308 0.24079 0.28034 Eigenvalues --- 0.33523 0.34705 0.34806 0.35022 0.36771 Eigenvalues --- 0.39968 0.919251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.48101580D-06 EMin= 1.93359999D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00386137 RMS(Int)= 0.00001456 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00000626 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000626 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71987 0.00001 0.00000 0.00026 0.00026 2.72013 R2 2.06222 -0.00002 0.00000 -0.00010 -0.00010 2.06212 R3 2.05390 0.00000 0.00000 -0.00000 -0.00000 2.05389 R4 2.06494 -0.00003 0.00000 -0.00016 -0.00016 2.06478 R5 2.57459 -0.00017 0.00000 -0.00057 -0.00057 2.57402 R6 2.25535 0.00010 0.00000 0.00024 0.00024 2.25559 R7 2.08196 -0.00006 0.00000 -0.00015 -0.00015 2.08180 A1 1.93223 0.00004 0.00000 0.00023 0.00023 1.93246 A2 1.85205 0.00000 0.00000 0.00016 0.00016 1.85221 A3 1.92318 -0.00010 0.00000 -0.00091 -0.00091 1.92227 A4 1.91685 0.00002 0.00000 0.00005 0.00005 1.91690 A5 1.92483 0.00001 0.00000 0.00023 0.00023 1.92506 A6 1.91340 0.00003 0.00000 0.00023 0.00023 1.91363 A7 2.03586 -0.00006 0.00000 0.00083 0.00083 2.03669 A8 2.17694 0.00017 0.00000 0.00057 0.00056 2.17749 A9 1.94809 -0.00019 0.00000 -0.00106 -0.00108 1.94701 A10 2.15360 0.00031 0.00000 -0.00049 -0.00050 2.15310 D1 0.95244 -0.00003 0.00000 -0.00712 -0.00712 0.94531 D2 3.03150 0.00001 0.00000 -0.00684 -0.00684 3.02466 D3 -1.18158 -0.00001 0.00000 -0.00695 -0.00695 -1.18853 D4 -1.27409 0.00805 0.00000 0.00000 0.00000 -1.27409 D5 1.96724 0.00482 0.00000 0.01068 0.01068 1.97792 D6 -3.03050 -0.00357 0.00000 0.01192 0.01192 -3.01857 Item Value Threshold Converged? Maximum Force 0.000409 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009196 0.001800 NO RMS Displacement 0.003861 0.001200 NO Predicted change in Energy=-4.735175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058381 -0.063576 0.065358 2 8 0 1.326882 0.229646 0.679269 3 6 0 1.395395 0.101475 2.033607 4 8 0 0.899368 0.855678 2.814524 5 1 0 -0.737762 0.525240 0.523864 6 1 0 0.160405 0.206910 -0.982364 7 1 0 -0.162606 -1.130319 0.149466 8 1 0 2.061233 -0.725055 2.328776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439430 0.000000 3 C 2.385130 1.362113 0.000000 4 O 3.018311 2.265832 1.193606 0.000000 5 H 1.091227 2.091478 2.647500 2.834874 0.000000 6 H 1.086874 2.030323 3.260736 3.922159 1.782347 7 H 1.092634 2.085370 2.737639 3.489199 1.792164 8 H 3.093869 2.042449 1.101644 2.021039 3.557431 6 7 8 6 H 0.000000 7 H 1.781449 0.000000 8 H 3.930058 3.139919 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.6366484 5.6175695 5.0008795 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3358900164 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000409 -0.001613 0.000054 Rot= 0.999999 0.000793 0.000191 0.001211 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124720708 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001461791 0.005128834 0.000565178 2 8 -0.000799141 -0.009475274 -0.000854314 3 6 0.008168464 0.008170165 0.000317644 4 8 -0.005903968 -0.003828588 -0.000048517 5 1 0.000000550 0.000000202 0.000001207 6 1 0.000001334 0.000000517 0.000000406 7 1 -0.000000713 0.000001463 -0.000002367 8 1 -0.000004736 0.000002680 0.000020763 ------------------------------------------------------------------- Cartesian Forces: Max 0.009475274 RMS 0.003553194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008398744 RMS 0.002181985 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 288 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.73D-06 DEPred=-4.74D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0451D-02 Trust test= 9.99D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.03487 0.09906 0.10489 0.15347 Eigenvalues --- 0.16019 0.16713 0.19311 0.24083 0.28011 Eigenvalues --- 0.33522 0.34705 0.34807 0.35023 0.36771 Eigenvalues --- 0.39924 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.21424593D-08 EMin= 1.92341304D-03 Quartic linear search produced a step of -0.00174. Iteration 1 RMS(Cart)= 0.00043362 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72013 0.00000 -0.00000 0.00001 0.00001 2.72014 R2 2.06212 -0.00000 0.00000 -0.00000 -0.00000 2.06212 R3 2.05389 -0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.06478 -0.00000 0.00000 -0.00001 -0.00001 2.06477 R5 2.57402 -0.00001 0.00000 -0.00003 -0.00003 2.57399 R6 2.25559 0.00000 -0.00000 0.00001 0.00001 2.25559 R7 2.08180 0.00000 0.00000 -0.00000 -0.00000 2.08180 A1 1.93246 -0.00000 -0.00000 -0.00001 -0.00001 1.93245 A2 1.85221 -0.00000 -0.00000 -0.00003 -0.00003 1.85218 A3 1.92227 0.00000 0.00000 0.00004 0.00004 1.92231 A4 1.91690 0.00000 -0.00000 -0.00002 -0.00002 1.91689 A5 1.92506 0.00000 -0.00000 0.00003 0.00003 1.92509 A6 1.91363 -0.00000 -0.00000 -0.00001 -0.00001 1.91362 A7 2.03669 -0.00001 -0.00000 -0.00004 -0.00004 2.03664 A8 2.17749 0.00009 -0.00000 0.00003 0.00003 2.17752 A9 1.94701 -0.00010 0.00000 0.00013 0.00013 1.94715 A10 2.15310 0.00039 0.00000 -0.00016 -0.00016 2.15294 D1 0.94531 -0.00000 0.00001 -0.00078 -0.00076 0.94455 D2 3.02466 -0.00000 0.00001 -0.00082 -0.00081 3.02385 D3 -1.18853 -0.00000 0.00001 -0.00083 -0.00082 -1.18935 D4 -1.27409 0.00840 -0.00000 0.00000 -0.00000 -1.27409 D5 1.97792 0.00464 -0.00002 -0.00003 -0.00005 1.97787 D6 -3.01857 -0.00416 -0.00002 -0.00006 -0.00008 -3.01865 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000434 0.001200 YES Predicted change in Energy=-3.163714D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4394 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0926 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3621 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1936 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1016 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7216 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1238 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1381 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8305 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2979 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.643 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6936 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.7611 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.5557 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3635 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 54.1624 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 173.3004 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -68.0979 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -73.0 -DE/DX = 0.0084 ! ! D5 D(1,2,3,8) 113.3264 -DE/DX = 0.0046 ! ! D6 D(2,3,4,8) -172.9516 -DE/DX = -0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408556 RMS(Int)= 0.00217098 Iteration 2 RMS(Cart)= 0.00001469 RMS(Int)= 0.00217094 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217094 Iteration 1 RMS(Cart)= 0.00145404 RMS(Int)= 0.00077273 Iteration 2 RMS(Cart)= 0.00051755 RMS(Int)= 0.00085675 Iteration 3 RMS(Cart)= 0.00018423 RMS(Int)= 0.00092132 Iteration 4 RMS(Cart)= 0.00006558 RMS(Int)= 0.00094766 Iteration 5 RMS(Cart)= 0.00002335 RMS(Int)= 0.00095742 Iteration 6 RMS(Cart)= 0.00000831 RMS(Int)= 0.00096094 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00096220 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096265 Iteration 9 RMS(Cart)= 0.00000037 RMS(Int)= 0.00096281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.058334 -0.062942 0.065912 2 8 0 1.328490 0.226476 0.678216 3 6 0 1.397389 0.101259 2.032794 4 8 0 0.890787 0.849908 2.812276 5 1 0 -0.735139 0.529718 0.524095 6 1 0 0.160499 0.205398 -0.982351 7 1 0 -0.166679 -1.128680 0.151988 8 1 0 2.067616 -0.721137 2.329570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439436 0.000000 3 C 2.385090 1.362096 0.000000 4 O 3.011442 2.265935 1.193613 0.000000 5 H 1.091227 2.091477 2.647155 2.825231 0.000000 6 H 1.086877 2.030304 3.260650 3.917641 1.782339 7 H 1.092628 2.085400 2.737972 3.479968 1.792175 8 H 3.097512 2.042363 1.101642 2.021413 3.560873 6 7 8 6 H 0.000000 7 H 1.781441 0.000000 8 H 3.932478 3.146431 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.5031823 5.6383669 5.0064457 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3620994412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001387 -0.002877 -0.003982 Rot= 0.999999 -0.000560 0.000616 -0.000646 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124948782 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001585414 0.005364470 0.000559212 2 8 -0.000441954 -0.009775925 -0.000709922 3 6 0.007359769 0.007859595 0.000123891 4 8 -0.005701248 -0.003749435 0.000047414 5 1 0.000006053 -0.000032348 -0.000004930 6 1 0.000008179 0.000004638 -0.000000172 7 1 0.000057163 0.000022445 0.000026472 8 1 0.000297452 0.000306560 -0.000041965 ------------------------------------------------------------------- Cartesian Forces: Max 0.009775925 RMS 0.003479591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008434874 RMS 0.002195448 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 289 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.03486 0.09906 0.10490 0.15356 Eigenvalues --- 0.16019 0.16714 0.19311 0.24082 0.28011 Eigenvalues --- 0.33522 0.34705 0.34807 0.35023 0.36771 Eigenvalues --- 0.39924 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.30511896D-06 EMin= 1.92345195D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00390488 RMS(Int)= 0.00001444 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00000610 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000610 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72014 0.00001 0.00000 0.00026 0.00026 2.72040 R2 2.06212 -0.00002 0.00000 -0.00011 -0.00011 2.06201 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.06477 -0.00003 0.00000 -0.00017 -0.00017 2.06460 R5 2.57399 -0.00018 0.00000 -0.00061 -0.00061 2.57338 R6 2.25560 0.00010 0.00000 0.00025 0.00025 2.25585 R7 2.08180 -0.00006 0.00000 -0.00015 -0.00015 2.08165 A1 1.93245 0.00004 0.00000 0.00022 0.00022 1.93267 A2 1.85217 0.00000 0.00000 0.00015 0.00015 1.85232 A3 1.92231 -0.00010 0.00000 -0.00089 -0.00089 1.92143 A4 1.91689 0.00002 0.00000 0.00006 0.00006 1.91694 A5 1.92509 0.00001 0.00000 0.00024 0.00024 1.92532 A6 1.91362 0.00003 0.00000 0.00023 0.00023 1.91385 A7 2.03664 -0.00006 0.00000 0.00077 0.00077 2.03742 A8 2.17768 0.00018 0.00000 0.00057 0.00055 2.17823 A9 1.94691 -0.00019 0.00000 -0.00108 -0.00110 1.94581 A10 2.15378 0.00034 0.00000 -0.00048 -0.00049 2.15328 D1 0.94455 -0.00004 0.00000 -0.00734 -0.00734 0.93721 D2 3.02385 0.00001 0.00000 -0.00706 -0.00706 3.01679 D3 -1.18935 -0.00001 0.00000 -0.00718 -0.00718 -1.19653 D4 -1.25664 0.00843 0.00000 0.00000 0.00000 -1.25664 D5 1.98751 0.00503 0.00000 0.01054 0.01054 1.99805 D6 -3.02728 -0.00377 0.00000 0.01177 0.01177 -3.01551 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009302 0.001800 NO RMS Displacement 0.003905 0.001200 NO Predicted change in Energy=-4.646674D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057736 -0.063412 0.065301 2 8 0 1.328413 0.221554 0.678933 3 6 0 1.395614 0.099676 2.033578 4 8 0 0.892038 0.852472 2.811224 5 1 0 -0.734955 0.528545 0.525608 6 1 0 0.160370 0.208651 -0.981957 7 1 0 -0.168202 -1.129155 0.147689 8 1 0 2.070282 -0.718331 2.332124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439574 0.000000 3 C 2.385505 1.361776 0.000000 4 O 3.012474 2.266086 1.193744 0.000000 5 H 1.091171 2.091708 2.645227 2.824194 0.000000 6 H 1.086877 2.030529 3.260546 3.916385 1.782328 7 H 1.092540 2.084824 2.740826 3.485021 1.792206 8 H 3.101250 2.041272 1.101563 2.021192 3.561959 6 7 8 6 H 0.000000 7 H 1.781512 0.000000 8 H 3.935759 3.154575 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.5196777 5.6363973 5.0035783 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3562123707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000385 -0.001659 0.000038 Rot= 0.999999 0.000821 0.000190 0.001232 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124953422 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001478804 0.005386361 0.000555378 2 8 -0.000895542 -0.009966338 -0.000853018 3 6 0.008514919 0.008636885 0.000316352 4 8 -0.006136966 -0.004059305 -0.000045782 5 1 0.000001476 0.000000068 0.000001776 6 1 -0.000001646 -0.000000833 -0.000000007 7 1 0.000001146 -0.000001014 0.000001146 8 1 -0.000004584 0.000004175 0.000024155 ------------------------------------------------------------------- Cartesian Forces: Max 0.009966338 RMS 0.003728876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008778217 RMS 0.002280747 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 289 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.64D-06 DEPred=-4.65D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.02D-02 DXNew= 8.4853D-01 6.0656D-02 Trust test= 9.99D-01 RLast= 2.02D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03494 0.09909 0.10490 0.15343 Eigenvalues --- 0.16021 0.16716 0.19306 0.24085 0.27988 Eigenvalues --- 0.33522 0.34705 0.34806 0.35023 0.36776 Eigenvalues --- 0.39908 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.05189145D-08 EMin= 1.92512740D-03 Quartic linear search produced a step of -0.00172. Iteration 1 RMS(Cart)= 0.00009329 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72040 0.00000 -0.00000 0.00001 0.00001 2.72041 R2 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 R3 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R4 2.06460 0.00000 0.00000 0.00000 0.00000 2.06460 R5 2.57338 0.00000 0.00000 -0.00000 -0.00000 2.57338 R6 2.25585 -0.00000 -0.00000 -0.00000 -0.00000 2.25585 R7 2.08165 0.00000 0.00000 -0.00001 -0.00001 2.08165 A1 1.93267 -0.00000 -0.00000 -0.00002 -0.00002 1.93265 A2 1.85232 0.00000 -0.00000 0.00002 0.00002 1.85234 A3 1.92143 -0.00000 0.00000 -0.00001 -0.00001 1.92142 A4 1.91694 0.00000 -0.00000 0.00000 0.00000 1.91695 A5 1.92532 0.00000 -0.00000 0.00000 0.00000 1.92532 A6 1.91385 0.00000 -0.00000 0.00001 0.00001 1.91386 A7 2.03742 -0.00001 -0.00000 -0.00005 -0.00005 2.03737 A8 2.17823 0.00010 -0.00000 0.00004 0.00004 2.17827 A9 1.94581 -0.00011 0.00000 0.00015 0.00015 1.94597 A10 2.15328 0.00042 0.00000 -0.00019 -0.00019 2.15309 D1 0.93721 -0.00000 0.00001 -0.00013 -0.00011 0.93710 D2 3.01679 0.00000 0.00001 -0.00012 -0.00011 3.01668 D3 -1.19653 0.00000 0.00001 -0.00011 -0.00009 -1.19662 D4 -1.25664 0.00878 -0.00000 0.00000 -0.00000 -1.25664 D5 1.99805 0.00485 -0.00002 -0.00000 -0.00002 1.99803 D6 -3.01551 -0.00434 -0.00002 -0.00002 -0.00004 -3.01556 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000258 0.001800 YES RMS Displacement 0.000093 0.001200 YES Predicted change in Energy=-3.028062D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4396 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0912 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3618 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1937 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1016 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7336 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1301 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0896 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8327 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3129 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6556 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7353 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8036 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4868 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3741 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 53.6984 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 172.8492 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -68.5562 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -72.0 -DE/DX = 0.0088 ! ! D5 D(1,2,3,8) 114.4799 -DE/DX = 0.0049 ! ! D6 D(2,3,4,8) -172.7761 -DE/DX = -0.0043 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408291 RMS(Int)= 0.00217127 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00217122 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217122 Iteration 1 RMS(Cart)= 0.00145348 RMS(Int)= 0.00077304 Iteration 2 RMS(Cart)= 0.00051748 RMS(Int)= 0.00085710 Iteration 3 RMS(Cart)= 0.00018426 RMS(Int)= 0.00092172 Iteration 4 RMS(Cart)= 0.00006561 RMS(Int)= 0.00094810 Iteration 5 RMS(Cart)= 0.00002336 RMS(Int)= 0.00095787 Iteration 6 RMS(Cart)= 0.00000832 RMS(Int)= 0.00096139 Iteration 7 RMS(Cart)= 0.00000296 RMS(Int)= 0.00096266 Iteration 8 RMS(Cart)= 0.00000105 RMS(Int)= 0.00096311 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057685 -0.062696 0.065831 2 8 0 1.329929 0.218614 0.677913 3 6 0 1.397590 0.099412 2.032773 4 8 0 0.883366 0.846259 2.809190 5 1 0 -0.732338 0.533300 0.525513 6 1 0 0.160558 0.206772 -0.982074 7 1 0 -0.172324 -1.127379 0.150636 8 1 0 2.076832 -0.714282 2.332717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439578 0.000000 3 C 2.385474 1.361775 0.000000 4 O 3.005655 2.266208 1.193746 0.000000 5 H 1.091171 2.091697 2.645125 2.814893 0.000000 6 H 1.086877 2.030548 3.260533 3.912170 1.782330 7 H 1.092542 2.084822 2.740819 3.475290 1.792207 8 H 3.104882 2.041210 1.101561 2.021554 3.565654 6 7 8 6 H 0.000000 7 H 1.781516 0.000000 8 H 3.938056 3.160828 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.3889046 5.6571293 5.0090458 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3820532334 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001330 -0.002734 -0.003937 Rot= 0.999999 -0.000655 0.000609 -0.000725 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125191718 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001603831 0.005604777 0.000564630 2 8 -0.000533447 -0.010256231 -0.000696461 3 6 0.007707749 0.008323238 0.000108607 4 8 -0.005933834 -0.003974915 0.000050092 5 1 0.000005882 -0.000032898 -0.000005667 6 1 0.000011387 0.000005449 0.000000234 7 1 0.000055223 0.000024020 0.000024124 8 1 0.000290872 0.000306561 -0.000045559 ------------------------------------------------------------------- Cartesian Forces: Max 0.010256231 RMS 0.003652402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008807287 RMS 0.002292214 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 290 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03493 0.09909 0.10490 0.15353 Eigenvalues --- 0.16022 0.16716 0.19306 0.24083 0.27987 Eigenvalues --- 0.33522 0.34705 0.34806 0.35023 0.36776 Eigenvalues --- 0.39908 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.13049373D-06 EMin= 1.92516442D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00395163 RMS(Int)= 0.00001436 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72041 0.00001 0.00000 0.00026 0.00026 2.72067 R2 2.06201 -0.00002 0.00000 -0.00011 -0.00011 2.06191 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.06460 -0.00003 0.00000 -0.00017 -0.00017 2.06443 R5 2.57338 -0.00019 0.00000 -0.00064 -0.00064 2.57274 R6 2.25585 0.00010 0.00000 0.00025 0.00025 2.25611 R7 2.08165 -0.00006 0.00000 -0.00015 -0.00015 2.08150 A1 1.93265 0.00004 0.00000 0.00021 0.00021 1.93286 A2 1.85234 -0.00000 0.00000 0.00013 0.00013 1.85247 A3 1.92142 -0.00010 0.00000 -0.00087 -0.00087 1.92055 A4 1.91695 0.00002 0.00000 0.00006 0.00006 1.91701 A5 1.92532 0.00001 0.00000 0.00024 0.00024 1.92557 A6 1.91386 0.00003 0.00000 0.00022 0.00022 1.91408 A7 2.03737 -0.00007 0.00000 0.00072 0.00072 2.03809 A8 2.17844 0.00018 0.00000 0.00057 0.00055 2.17899 A9 1.94572 -0.00020 0.00000 -0.00110 -0.00112 1.94461 A10 2.15395 0.00037 0.00000 -0.00047 -0.00048 2.15346 D1 0.93710 -0.00003 0.00000 -0.00754 -0.00754 0.92956 D2 3.01668 0.00001 0.00000 -0.00728 -0.00728 3.00940 D3 -1.19662 -0.00001 0.00000 -0.00740 -0.00740 -1.20402 D4 -1.23918 0.00881 0.00000 0.00000 0.00000 -1.23918 D5 2.00768 0.00523 0.00000 0.01040 0.01040 2.01808 D6 -3.02419 -0.00395 0.00000 0.01162 0.01162 -3.01256 Item Value Threshold Converged? Maximum Force 0.000402 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009403 0.001800 NO RMS Displacement 0.003952 0.001200 NO Predicted change in Energy=-4.558812D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057107 -0.063195 0.065256 2 8 0 1.329871 0.213638 0.678624 3 6 0 1.395834 0.097856 2.033522 4 8 0 0.884658 0.848959 2.808051 5 1 0 -0.732129 0.532008 0.527172 6 1 0 0.160422 0.210131 -0.981608 7 1 0 -0.173793 -1.127891 0.146237 8 1 0 2.079326 -0.711506 2.335246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439717 0.000000 3 C 2.385834 1.361436 0.000000 4 O 3.006625 2.266343 1.193881 0.000000 5 H 1.091113 2.091923 2.643067 2.813692 0.000000 6 H 1.086878 2.030761 3.260347 3.910772 1.782321 7 H 1.092452 2.084261 2.743726 3.480447 1.792238 8 H 3.108461 2.040091 1.101483 2.021343 3.566474 6 7 8 6 H 0.000000 7 H 1.781582 0.000000 8 H 3.941209 3.168862 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.4044593 5.6553541 5.0063533 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3770628393 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000363 -0.001705 0.000023 Rot= 0.999999 0.000849 0.000188 0.001252 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125196271 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001492461 0.005628819 0.000551060 2 8 -0.000990491 -0.010445026 -0.000845239 3 6 0.008846000 0.009100217 0.000307929 4 8 -0.006359162 -0.004286565 -0.000041619 5 1 0.000001524 0.000000090 0.000001797 6 1 -0.000001614 -0.000000834 -0.000000035 7 1 0.000001049 -0.000001047 0.000001127 8 1 -0.000004845 0.000004345 0.000024981 ------------------------------------------------------------------- Cartesian Forces: Max 0.010445026 RMS 0.003899708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009144066 RMS 0.002375982 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 290 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.55D-06 DEPred=-4.56D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 8.4853D-01 6.0860D-02 Trust test= 9.99D-01 RLast= 2.03D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.03501 0.09913 0.10490 0.15340 Eigenvalues --- 0.16024 0.16719 0.19302 0.24086 0.27965 Eigenvalues --- 0.33521 0.34705 0.34806 0.35023 0.36781 Eigenvalues --- 0.39891 0.919241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11397033D-08 EMin= 1.92695396D-03 Quartic linear search produced a step of -0.00180. Iteration 1 RMS(Cart)= 0.00010219 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72067 0.00000 -0.00000 0.00001 0.00001 2.72068 R2 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06190 R3 2.05390 -0.00000 -0.00000 -0.00000 -0.00000 2.05390 R4 2.06443 0.00000 0.00000 0.00000 0.00000 2.06444 R5 2.57274 0.00000 0.00000 -0.00000 -0.00000 2.57274 R6 2.25611 -0.00000 -0.00000 -0.00000 -0.00000 2.25611 R7 2.08150 0.00000 0.00000 -0.00001 -0.00001 2.08149 A1 1.93286 -0.00000 -0.00000 -0.00002 -0.00002 1.93284 A2 1.85247 0.00000 -0.00000 0.00002 0.00002 1.85249 A3 1.92055 -0.00000 0.00000 -0.00001 -0.00001 1.92054 A4 1.91701 0.00000 -0.00000 0.00000 0.00000 1.91701 A5 1.92557 0.00000 -0.00000 0.00000 0.00000 1.92557 A6 1.91408 0.00000 -0.00000 0.00001 0.00001 1.91408 A7 2.03809 -0.00001 -0.00000 -0.00004 -0.00005 2.03804 A8 2.17899 0.00010 -0.00000 0.00004 0.00004 2.17903 A9 1.94461 -0.00012 0.00000 0.00016 0.00016 1.94477 A10 2.15346 0.00045 0.00000 -0.00020 -0.00020 2.15327 D1 0.92956 -0.00000 0.00001 -0.00014 -0.00013 0.92943 D2 3.00940 0.00000 0.00001 -0.00014 -0.00013 3.00928 D3 -1.20402 0.00000 0.00001 -0.00013 -0.00011 -1.20414 D4 -1.23918 0.00914 -0.00000 0.00000 -0.00000 -1.23918 D5 2.01808 0.00506 -0.00002 0.00000 -0.00002 2.01806 D6 -3.01256 -0.00452 -0.00002 -0.00002 -0.00005 -3.01261 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000276 0.001800 YES RMS Displacement 0.000102 0.001200 YES Predicted change in Energy=-3.098490D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4397 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3614 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1939 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1015 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7445 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1385 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0395 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8363 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3269 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7737 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8468 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.4177 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3844 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 53.2601 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 172.4262 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -68.9855 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -71.0 -DE/DX = 0.0091 ! ! D5 D(1,2,3,8) 115.6273 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -172.6072 -DE/DX = -0.0045 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00408027 RMS(Int)= 0.00217156 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00217152 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217152 Iteration 1 RMS(Cart)= 0.00145293 RMS(Int)= 0.00077337 Iteration 2 RMS(Cart)= 0.00051743 RMS(Int)= 0.00085747 Iteration 3 RMS(Cart)= 0.00018429 RMS(Int)= 0.00092215 Iteration 4 RMS(Cart)= 0.00006564 RMS(Int)= 0.00094855 Iteration 5 RMS(Cart)= 0.00002338 RMS(Int)= 0.00095834 Iteration 6 RMS(Cart)= 0.00000833 RMS(Int)= 0.00096187 Iteration 7 RMS(Cart)= 0.00000297 RMS(Int)= 0.00096313 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096359 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.057060 -0.062482 0.065782 2 8 0 1.331357 0.210681 0.677621 3 6 0 1.397792 0.097604 2.032725 4 8 0 0.876054 0.842682 2.806034 5 1 0 -0.729493 0.536755 0.527059 6 1 0 0.160626 0.208246 -0.981731 7 1 0 -0.177915 -1.126101 0.149179 8 1 0 2.085816 -0.707385 2.335832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439721 0.000000 3 C 2.385803 1.361435 0.000000 4 O 2.999842 2.266466 1.193883 0.000000 5 H 1.091113 2.091912 2.642958 2.804478 0.000000 6 H 1.086878 2.030780 3.260333 3.906598 1.782324 7 H 1.092453 2.084259 2.743729 3.470710 1.792239 8 H 3.112054 2.040029 1.101480 2.021712 3.570086 6 7 8 6 H 0.000000 7 H 1.781587 0.000000 8 H 3.943471 3.175098 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.2762348 5.6760746 5.0117669 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4028834359 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001305 -0.002734 -0.003900 Rot= 0.999999 -0.000663 0.000603 -0.000728 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125444422 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613457 0.005843639 0.000559520 2 8 -0.000632174 -0.010725238 -0.000679439 3 6 0.008039370 0.008779816 0.000094115 4 8 -0.006151603 -0.004200505 0.000053580 5 1 0.000006530 -0.000033569 -0.000005831 6 1 0.000011933 0.000005066 0.000000240 7 1 0.000054866 0.000023440 0.000024811 8 1 0.000284536 0.000307351 -0.000046997 ------------------------------------------------------------------- Cartesian Forces: Max 0.010725238 RMS 0.003820746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009165845 RMS 0.002385412 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 291 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00193 0.03500 0.09913 0.10490 0.15350 Eigenvalues --- 0.16024 0.16719 0.19302 0.24085 0.27964 Eigenvalues --- 0.33521 0.34705 0.34806 0.35023 0.36781 Eigenvalues --- 0.39892 0.919241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.94546097D-06 EMin= 1.92698975D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00378578 RMS(Int)= 0.00001376 Iteration 2 RMS(Cart)= 0.00001433 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72068 0.00001 0.00000 0.00026 0.00026 2.72094 R2 2.06190 -0.00003 0.00000 -0.00011 -0.00011 2.06179 R3 2.05390 0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.06444 -0.00003 0.00000 -0.00016 -0.00016 2.06428 R5 2.57274 -0.00020 0.00000 -0.00065 -0.00065 2.57209 R6 2.25611 0.00010 0.00000 0.00025 0.00025 2.25637 R7 2.08150 -0.00006 0.00000 -0.00015 -0.00015 2.08135 A1 1.93284 0.00004 0.00000 0.00019 0.00019 1.93303 A2 1.85249 -0.00000 0.00000 0.00016 0.00016 1.85264 A3 1.92054 -0.00010 0.00000 -0.00089 -0.00089 1.91965 A4 1.91701 0.00002 0.00000 0.00008 0.00008 1.91709 A5 1.92557 0.00001 0.00000 0.00023 0.00023 1.92580 A6 1.91408 0.00003 0.00000 0.00022 0.00022 1.91431 A7 2.03804 -0.00007 0.00000 0.00066 0.00066 2.03870 A8 2.17919 0.00019 0.00000 0.00057 0.00056 2.17975 A9 1.94452 -0.00021 0.00000 -0.00110 -0.00112 1.94340 A10 2.15414 0.00040 0.00000 -0.00048 -0.00050 2.15365 D1 0.92943 -0.00003 0.00000 -0.00716 -0.00716 0.92227 D2 3.00928 0.00001 0.00000 -0.00687 -0.00687 3.00241 D3 -1.20414 -0.00001 0.00000 -0.00698 -0.00698 -1.21112 D4 -1.22173 0.00917 0.00000 0.00000 0.00000 -1.22173 D5 2.02771 0.00543 0.00000 0.01028 0.01028 2.03799 D6 -3.02124 -0.00413 0.00000 0.01150 0.01150 -3.00974 Item Value Threshold Converged? Maximum Force 0.000399 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.009096 0.001800 NO RMS Displacement 0.003786 0.001200 NO Predicted change in Energy=-4.466472D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056500 -0.062937 0.065224 2 8 0 1.331267 0.205867 0.678336 3 6 0 1.396054 0.096024 2.033441 4 8 0 0.877249 0.845190 2.804978 5 1 0 -0.729276 0.535590 0.528601 6 1 0 0.160546 0.211402 -0.981302 7 1 0 -0.179370 -1.126545 0.145047 8 1 0 2.088326 -0.704592 2.338175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439859 0.000000 3 C 2.386116 1.361092 0.000000 4 O 3.000763 2.266599 1.194018 0.000000 5 H 1.091053 2.092122 2.640982 2.803331 0.000000 6 H 1.086878 2.031014 3.260133 3.905287 1.782327 7 H 1.092368 2.083685 2.746392 3.475546 1.792262 8 H 3.115501 2.038906 1.101403 2.021494 3.570923 6 7 8 6 H 0.000000 7 H 1.781658 0.000000 8 H 3.946430 3.182814 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.2909677 5.6744420 5.0092099 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3984725871 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000365 -0.001628 0.000013 Rot= 0.999999 0.000802 0.000186 0.001206 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125448882 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001502474 0.005857544 0.000550505 2 8 -0.001084370 -0.010910502 -0.000831635 3 6 0.009160975 0.009558713 0.000293239 4 8 -0.006569784 -0.004510466 -0.000036089 5 1 0.000000707 0.000000231 0.000001229 6 1 0.000000884 0.000000170 0.000000392 7 1 -0.000000562 0.000000819 -0.000001524 8 1 -0.000005375 0.000003492 0.000023884 ------------------------------------------------------------------- Cartesian Forces: Max 0.010910502 RMS 0.004065426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009495836 RMS 0.002467572 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 291 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.46D-06 DEPred=-4.47D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 8.4853D-01 5.9158D-02 Trust test= 9.99D-01 RLast= 1.97D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.03525 0.09916 0.10491 0.15337 Eigenvalues --- 0.16028 0.16721 0.19303 0.24088 0.27943 Eigenvalues --- 0.33520 0.34704 0.34806 0.35023 0.36782 Eigenvalues --- 0.39851 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25180528D-08 EMin= 1.91994135D-03 Quartic linear search produced a step of -0.00194. Iteration 1 RMS(Cart)= 0.00034397 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72094 0.00000 -0.00000 0.00001 0.00001 2.72095 R2 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06179 R3 2.05390 -0.00000 -0.00000 0.00000 0.00000 2.05390 R4 2.06428 -0.00000 0.00000 -0.00001 -0.00001 2.06427 R5 2.57209 -0.00000 0.00000 -0.00002 -0.00002 2.57207 R6 2.25637 0.00000 -0.00000 0.00000 0.00000 2.25637 R7 2.08135 0.00000 0.00000 -0.00001 -0.00001 2.08135 A1 1.93303 -0.00000 -0.00000 -0.00001 -0.00001 1.93302 A2 1.85264 -0.00000 -0.00000 -0.00002 -0.00002 1.85262 A3 1.91965 0.00000 0.00000 0.00003 0.00003 1.91968 A4 1.91709 0.00000 -0.00000 -0.00001 -0.00001 1.91708 A5 1.92580 0.00000 -0.00000 0.00002 0.00002 1.92582 A6 1.91431 -0.00000 -0.00000 -0.00000 -0.00000 1.91430 A7 2.03870 -0.00001 -0.00000 -0.00004 -0.00004 2.03866 A8 2.17975 0.00011 -0.00000 0.00003 0.00003 2.17978 A9 1.94340 -0.00013 0.00000 0.00015 0.00015 1.94355 A10 2.15365 0.00048 0.00000 -0.00018 -0.00018 2.15347 D1 0.92227 -0.00000 0.00001 -0.00061 -0.00060 0.92167 D2 3.00241 -0.00000 0.00001 -0.00065 -0.00063 3.00178 D3 -1.21112 -0.00000 0.00001 -0.00065 -0.00063 -1.21175 D4 -1.22173 0.00950 -0.00000 0.00000 -0.00000 -1.22173 D5 2.03799 0.00525 -0.00002 -0.00002 -0.00004 2.03795 D6 -3.00974 -0.00469 -0.00002 -0.00005 -0.00007 -3.00981 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000690 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-3.076013D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4399 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0911 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0924 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3611 -DE/DX = 0.0 ! ! R6 R(3,4) 1.194 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1014 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7544 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1486 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9881 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8413 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3401 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6817 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8089 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.8905 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.3486 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.3948 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 52.8421 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 172.0255 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -69.3919 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -70.0 -DE/DX = 0.0095 ! ! D5 D(1,2,3,8) 116.7681 -DE/DX = 0.0053 ! ! D6 D(2,3,4,8) -172.4454 -DE/DX = -0.0047 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407763 RMS(Int)= 0.00217188 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00217184 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217184 Iteration 1 RMS(Cart)= 0.00145240 RMS(Int)= 0.00077370 Iteration 2 RMS(Cart)= 0.00051739 RMS(Int)= 0.00085786 Iteration 3 RMS(Cart)= 0.00018433 RMS(Int)= 0.00092259 Iteration 4 RMS(Cart)= 0.00006568 RMS(Int)= 0.00094903 Iteration 5 RMS(Cart)= 0.00002340 RMS(Int)= 0.00095883 Iteration 6 RMS(Cart)= 0.00000834 RMS(Int)= 0.00096237 Iteration 7 RMS(Cart)= 0.00000297 RMS(Int)= 0.00096363 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096408 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.056459 -0.062286 0.065761 2 8 0 1.332761 0.202725 0.677343 3 6 0 1.397996 0.095827 2.032649 4 8 0 0.868823 0.839107 2.802845 5 1 0 -0.726612 0.540136 0.528672 6 1 0 0.160723 0.209753 -0.981345 7 1 0 -0.183464 -1.124822 0.147697 8 1 0 2.094609 -0.700440 2.338877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439865 0.000000 3 C 2.386078 1.361080 0.000000 4 O 2.994006 2.266711 1.194023 0.000000 5 H 1.091054 2.092120 2.640704 2.794040 0.000000 6 H 1.086880 2.031002 3.260059 3.900972 1.782321 7 H 1.092363 2.083709 2.746642 3.466141 1.792271 8 H 3.119031 2.038827 1.101402 2.021886 3.574235 6 7 8 6 H 0.000000 7 H 1.781654 0.000000 8 H 3.948701 3.189198 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1651674 5.6951903 5.0146022 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4245230484 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001297 -0.002831 -0.003864 Rot= 0.999999 -0.000611 0.000597 -0.000679 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125706505 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001615143 0.006078568 0.000546186 2 8 -0.000736522 -0.011181723 -0.000658608 3 6 0.008354043 0.009228728 0.000079382 4 8 -0.006354689 -0.004425115 0.000058024 5 1 0.000007852 -0.000034348 -0.000005480 6 1 0.000010498 0.000003887 -0.000000136 7 1 0.000055612 0.000021340 0.000027552 8 1 0.000278350 0.000308663 -0.000046920 ------------------------------------------------------------------- Cartesian Forces: Max 0.011181723 RMS 0.003984222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009509952 RMS 0.002474885 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 292 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.03524 0.09916 0.10491 0.15347 Eigenvalues --- 0.16028 0.16721 0.19303 0.24087 0.27942 Eigenvalues --- 0.33520 0.34704 0.34806 0.35023 0.36782 Eigenvalues --- 0.39851 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.75673578D-06 EMin= 1.91998371D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00365967 RMS(Int)= 0.00001327 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000565 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000565 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72095 0.00001 0.00000 0.00026 0.00026 2.72121 R2 2.06179 -0.00003 0.00000 -0.00012 -0.00012 2.06168 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05390 R4 2.06427 -0.00003 0.00000 -0.00015 -0.00015 2.06411 R5 2.57207 -0.00020 0.00000 -0.00066 -0.00066 2.57141 R6 2.25638 0.00010 0.00000 0.00025 0.00025 2.25663 R7 2.08135 -0.00006 0.00000 -0.00014 -0.00014 2.08120 A1 1.93302 0.00004 0.00000 0.00018 0.00018 1.93319 A2 1.85262 -0.00000 0.00000 0.00018 0.00018 1.85279 A3 1.91968 -0.00010 0.00000 -0.00090 -0.00090 1.91879 A4 1.91708 0.00002 0.00000 0.00010 0.00010 1.91718 A5 1.92582 0.00001 0.00000 0.00022 0.00022 1.92603 A6 1.91430 0.00003 0.00000 0.00023 0.00023 1.91453 A7 2.03866 -0.00007 0.00000 0.00060 0.00060 2.03926 A8 2.17995 0.00019 0.00000 0.00057 0.00056 2.18051 A9 1.94330 -0.00022 0.00000 -0.00110 -0.00112 1.94218 A10 2.15436 0.00042 0.00000 -0.00049 -0.00051 2.15385 D1 0.92167 -0.00003 0.00000 -0.00689 -0.00689 0.91478 D2 3.00178 0.00001 0.00000 -0.00657 -0.00657 2.99521 D3 -1.21175 -0.00001 0.00000 -0.00667 -0.00667 -1.21842 D4 -1.20428 0.00951 0.00000 0.00000 0.00000 -1.20428 D5 2.04760 0.00562 0.00000 0.01015 0.01015 2.05775 D6 -3.01843 -0.00430 0.00000 0.01136 0.01136 -3.00708 Item Value Threshold Converged? Maximum Force 0.000396 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.008858 0.001800 NO RMS Displacement 0.003660 0.001200 NO Predicted change in Energy=-4.372251D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055916 -0.062710 0.065224 2 8 0 1.332651 0.198038 0.678060 3 6 0 1.396277 0.094233 2.033332 4 8 0 0.869944 0.841481 2.801842 5 1 0 -0.726382 0.539054 0.530145 6 1 0 0.160686 0.212762 -0.980934 7 1 0 -0.184897 -1.125217 0.143764 8 1 0 2.097101 -0.697640 2.341067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440003 0.000000 3 C 2.386346 1.360730 0.000000 4 O 2.994876 2.266841 1.194158 0.000000 5 H 1.090992 2.092317 2.638773 2.792907 0.000000 6 H 1.086879 2.031251 3.259836 3.899708 1.782334 7 H 1.092282 2.083129 2.749115 3.470730 1.792287 8 H 3.122344 2.037698 1.101326 2.021663 3.575040 6 7 8 6 H 0.000000 7 H 1.781729 0.000000 8 H 3.951484 3.196635 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.1790710 5.6937091 5.0121869 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4207329744 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000361 -0.001572 0.000001 Rot= 0.999999 0.000768 0.000184 0.001172 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125710871 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001504028 0.006084383 0.000539426 2 8 -0.001184614 -0.011363586 -0.000814262 3 6 0.009458258 0.010008223 0.000278929 4 8 -0.006765011 -0.004733575 -0.000029503 5 1 0.000000795 0.000000225 0.000001259 6 1 0.000000544 -0.000000002 0.000000351 7 1 -0.000000411 0.000000504 -0.000001082 8 1 -0.000005532 0.000003828 0.000024882 ------------------------------------------------------------------- Cartesian Forces: Max 0.011363586 RMS 0.004226133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009832971 RMS 0.002555385 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 292 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.37D-06 DEPred=-4.37D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 8.4853D-01 5.7788D-02 Trust test= 9.98D-01 RLast= 1.93D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.03547 0.09919 0.10491 0.15334 Eigenvalues --- 0.16031 0.16723 0.19303 0.24091 0.27921 Eigenvalues --- 0.33519 0.34704 0.34806 0.35023 0.36783 Eigenvalues --- 0.39815 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.24853538D-08 EMin= 1.91476335D-03 Quartic linear search produced a step of -0.00204. Iteration 1 RMS(Cart)= 0.00029448 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72121 0.00000 -0.00000 0.00001 0.00001 2.72122 R2 2.06168 -0.00000 0.00000 -0.00000 -0.00000 2.06167 R3 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06411 -0.00000 0.00000 -0.00001 -0.00001 2.06411 R5 2.57141 -0.00000 0.00000 -0.00002 -0.00002 2.57139 R6 2.25663 0.00000 -0.00000 0.00000 0.00000 2.25663 R7 2.08120 0.00000 0.00000 -0.00001 -0.00001 2.08120 A1 1.93319 -0.00000 -0.00000 -0.00001 -0.00001 1.93318 A2 1.85279 -0.00000 -0.00000 -0.00002 -0.00002 1.85278 A3 1.91879 0.00000 0.00000 0.00002 0.00002 1.91881 A4 1.91718 0.00000 -0.00000 -0.00001 -0.00001 1.91717 A5 1.92603 0.00000 -0.00000 0.00002 0.00002 1.92605 A6 1.91453 -0.00000 -0.00000 -0.00000 -0.00000 1.91453 A7 2.03926 -0.00001 -0.00000 -0.00004 -0.00004 2.03922 A8 2.18051 0.00011 -0.00000 0.00003 0.00003 2.18054 A9 1.94218 -0.00013 0.00000 0.00016 0.00016 1.94234 A10 2.15385 0.00050 0.00000 -0.00019 -0.00019 2.15366 D1 0.91478 -0.00000 0.00001 -0.00052 -0.00051 0.91427 D2 2.99521 -0.00000 0.00001 -0.00055 -0.00053 2.99468 D3 -1.21842 -0.00000 0.00001 -0.00055 -0.00053 -1.21896 D4 -1.20428 0.00983 -0.00000 0.00000 -0.00000 -1.20428 D5 2.05775 0.00544 -0.00002 -0.00002 -0.00004 2.05772 D6 -3.00708 -0.00486 -0.00002 -0.00004 -0.00007 -3.00714 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000582 0.001800 YES RMS Displacement 0.000295 0.001200 YES Predicted change in Energy=-3.248253D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.44 -DE/DX = 0.0 ! ! R2 R(1,5) 1.091 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3607 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1942 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1013 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7639 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1573 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9383 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8465 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3535 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.6945 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.841 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9339 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.2788 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.4066 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 52.4129 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 171.6129 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -69.8105 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -69.0 -DE/DX = 0.0098 ! ! D5 D(1,2,3,8) 117.9005 -DE/DX = 0.0054 ! ! D6 D(2,3,4,8) -172.2927 -DE/DX = -0.0049 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407498 RMS(Int)= 0.00217220 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00217215 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217215 Iteration 1 RMS(Cart)= 0.00145186 RMS(Int)= 0.00077404 Iteration 2 RMS(Cart)= 0.00051735 RMS(Int)= 0.00085825 Iteration 3 RMS(Cart)= 0.00018437 RMS(Int)= 0.00092303 Iteration 4 RMS(Cart)= 0.00006571 RMS(Int)= 0.00094950 Iteration 5 RMS(Cart)= 0.00002342 RMS(Int)= 0.00095932 Iteration 6 RMS(Cart)= 0.00000835 RMS(Int)= 0.00096286 Iteration 7 RMS(Cart)= 0.00000297 RMS(Int)= 0.00096413 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096459 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055878 -0.062049 0.065754 2 8 0 1.334104 0.194918 0.677088 3 6 0 1.398201 0.094038 2.032549 4 8 0 0.861564 0.835274 2.799760 5 1 0 -0.723705 0.543637 0.530145 6 1 0 0.160893 0.211048 -0.981003 7 1 0 -0.188999 -1.123459 0.146480 8 1 0 2.103361 -0.693408 2.341727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440008 0.000000 3 C 2.386310 1.360720 0.000000 4 O 2.988161 2.266956 1.194162 0.000000 5 H 1.090992 2.092314 2.638530 2.783753 0.000000 6 H 1.086881 2.031243 3.259772 3.895480 1.782329 7 H 1.092278 2.083148 2.749320 3.461244 1.792294 8 H 3.125837 2.037622 1.101323 2.022059 3.578325 6 7 8 6 H 0.000000 7 H 1.781726 0.000000 8 H 3.953701 3.202962 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.0557965 5.7144245 5.0175163 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4466926740 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001267 -0.002806 -0.003822 Rot= 0.999999 -0.000633 0.000591 -0.000694 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125977570 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001613278 0.006299002 0.000536752 2 8 -0.000839423 -0.011623156 -0.000632626 3 6 0.008652019 0.009671212 0.000058640 4 8 -0.006545784 -0.004645669 0.000063826 5 1 0.000008312 -0.000035008 -0.000005655 6 1 0.000011552 0.000003693 -0.000000059 7 1 0.000054734 0.000021096 0.000027661 8 1 0.000271868 0.000308830 -0.000048537 ------------------------------------------------------------------- Cartesian Forces: Max 0.011623156 RMS 0.004142136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009839215 RMS 0.002560535 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 293 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.03546 0.09919 0.10491 0.15344 Eigenvalues --- 0.16032 0.16723 0.19303 0.24089 0.27921 Eigenvalues --- 0.33519 0.34704 0.34806 0.35023 0.36783 Eigenvalues --- 0.39816 0.919231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.56505383D-06 EMin= 1.91481024D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00366440 RMS(Int)= 0.00001306 Iteration 2 RMS(Cart)= 0.00001360 RMS(Int)= 0.00000549 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000549 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72122 0.00001 0.00000 0.00026 0.00026 2.72148 R2 2.06168 -0.00003 0.00000 -0.00012 -0.00012 2.06156 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06411 -0.00003 0.00000 -0.00016 -0.00016 2.06395 R5 2.57139 -0.00021 0.00000 -0.00069 -0.00069 2.57070 R6 2.25664 0.00010 0.00000 0.00026 0.00026 2.25690 R7 2.08120 -0.00006 0.00000 -0.00014 -0.00014 2.08106 A1 1.93318 0.00004 0.00000 0.00017 0.00017 1.93335 A2 1.85278 -0.00000 0.00000 0.00016 0.00016 1.85294 A3 1.91881 -0.00010 0.00000 -0.00088 -0.00088 1.91793 A4 1.91717 0.00002 0.00000 0.00011 0.00011 1.91728 A5 1.92605 0.00001 0.00000 0.00022 0.00022 1.92626 A6 1.91453 0.00003 0.00000 0.00022 0.00022 1.91475 A7 2.03922 -0.00008 0.00000 0.00055 0.00055 2.03977 A8 2.18071 0.00019 0.00000 0.00057 0.00055 2.18127 A9 1.94209 -0.00023 0.00000 -0.00111 -0.00113 1.94096 A10 2.15458 0.00045 0.00000 -0.00049 -0.00050 2.15408 D1 0.91427 -0.00003 0.00000 -0.00698 -0.00698 0.90730 D2 2.99468 0.00001 0.00000 -0.00666 -0.00666 2.98802 D3 -1.21896 -0.00001 0.00000 -0.00677 -0.00677 -1.22572 D4 -1.18682 0.00984 0.00000 0.00000 0.00000 -1.18682 D5 2.06738 0.00580 0.00000 0.01000 0.01000 2.07738 D6 -3.01576 -0.00447 0.00000 0.01120 0.01120 -3.00456 Item Value Threshold Converged? Maximum Force 0.000392 0.000450 YES RMS Force 0.000131 0.000300 YES Maximum Displacement 0.008871 0.001800 NO RMS Displacement 0.003665 0.001200 NO Predicted change in Energy=-4.276143D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055354 -0.062489 0.065250 2 8 0 1.334004 0.190224 0.677799 3 6 0 1.396504 0.092465 2.033198 4 8 0 0.862698 0.837720 2.798703 5 1 0 -0.723457 0.542484 0.531711 6 1 0 0.160864 0.214102 -0.980539 7 1 0 -0.190390 -1.123871 0.142515 8 1 0 2.105720 -0.690635 2.343865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440147 0.000000 3 C 2.386527 1.360356 0.000000 4 O 2.988971 2.267072 1.194299 0.000000 5 H 1.090929 2.092504 2.636516 2.782500 0.000000 6 H 1.086881 2.031480 3.259481 3.894116 1.782346 7 H 1.092196 2.082582 2.751797 3.465858 1.792309 8 H 3.129003 2.036476 1.101249 2.021844 3.578929 6 7 8 6 H 0.000000 7 H 1.781798 0.000000 8 H 3.956347 3.210258 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 24.0688042 5.7131310 5.0152681 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4437185732 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000344 -0.001594 -0.000013 Rot= 0.999999 0.000781 0.000182 0.001178 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.125981840 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001498829 0.006304936 0.000522498 2 8 -0.001288477 -0.011802879 -0.000792698 3 6 0.009737967 0.010449053 0.000263043 4 8 -0.006945823 -0.004954493 -0.000021750 5 1 0.000001347 0.000000162 0.000001620 6 1 -0.000001024 -0.000000637 0.000000047 7 1 0.000000450 -0.000000713 0.000000573 8 1 -0.000005610 0.000004572 0.000026667 ------------------------------------------------------------------- Cartesian Forces: Max 0.011802879 RMS 0.004381499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010155149 RMS 0.002639332 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 293 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.27D-06 DEPred=-4.28D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7555D-02 Trust test= 9.98D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.03557 0.09922 0.10492 0.15331 Eigenvalues --- 0.16034 0.16726 0.19300 0.24092 0.27901 Eigenvalues --- 0.33518 0.34704 0.34806 0.35023 0.36788 Eigenvalues --- 0.39797 0.919241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.24749800D-08 EMin= 1.91511939D-03 Quartic linear search produced a step of -0.00213. Iteration 1 RMS(Cart)= 0.00014464 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72148 0.00000 -0.00000 0.00001 0.00001 2.72149 R2 2.06156 -0.00000 0.00000 -0.00000 -0.00000 2.06156 R3 2.05391 -0.00000 -0.00000 -0.00000 -0.00000 2.05391 R4 2.06395 0.00000 0.00000 -0.00000 -0.00000 2.06395 R5 2.57070 0.00000 0.00000 -0.00001 -0.00000 2.57070 R6 2.25690 -0.00000 -0.00000 -0.00000 -0.00000 2.25690 R7 2.08106 0.00000 0.00000 -0.00001 -0.00001 2.08105 A1 1.93335 -0.00000 -0.00000 -0.00002 -0.00002 1.93333 A2 1.85294 0.00000 -0.00000 0.00001 0.00001 1.85295 A3 1.91793 -0.00000 0.00000 -0.00000 -0.00000 1.91793 A4 1.91728 0.00000 -0.00000 0.00000 0.00000 1.91728 A5 1.92626 0.00000 -0.00000 0.00000 0.00000 1.92627 A6 1.91475 -0.00000 -0.00000 0.00000 0.00000 1.91475 A7 2.03977 -0.00001 -0.00000 -0.00004 -0.00004 2.03972 A8 2.18127 0.00012 -0.00000 0.00004 0.00004 2.18130 A9 1.94096 -0.00014 0.00000 0.00017 0.00017 1.94113 A10 2.15408 0.00053 0.00000 -0.00021 -0.00021 2.15387 D1 0.90730 -0.00000 0.00001 -0.00023 -0.00022 0.90708 D2 2.98802 0.00000 0.00001 -0.00023 -0.00022 2.98780 D3 -1.22572 0.00000 0.00001 -0.00022 -0.00021 -1.22593 D4 -1.18682 0.01016 -0.00000 0.00000 -0.00000 -1.18682 D5 2.07738 0.00562 -0.00002 -0.00000 -0.00002 2.07736 D6 -3.00456 -0.00502 -0.00002 -0.00003 -0.00005 -3.00461 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-3.612618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4401 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0922 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3604 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1943 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7729 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1654 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8894 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8522 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3667 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7071 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8701 -DE/DX = 0.0 ! ! A8 A(2,3,4) 124.9773 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.2087 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.4194 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 51.9843 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 171.2009 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -70.2288 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -68.0 -DE/DX = 0.0102 ! ! D5 D(1,2,3,8) 119.025 -DE/DX = 0.0056 ! ! D6 D(2,3,4,8) -172.1486 -DE/DX = -0.005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00407231 RMS(Int)= 0.00217251 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00217247 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217247 Iteration 1 RMS(Cart)= 0.00145133 RMS(Int)= 0.00077439 Iteration 2 RMS(Cart)= 0.00051732 RMS(Int)= 0.00085864 Iteration 3 RMS(Cart)= 0.00018442 RMS(Int)= 0.00092348 Iteration 4 RMS(Cart)= 0.00006574 RMS(Int)= 0.00094999 Iteration 5 RMS(Cart)= 0.00002344 RMS(Int)= 0.00095982 Iteration 6 RMS(Cart)= 0.00000836 RMS(Int)= 0.00096337 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00096464 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096509 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055318 -0.061791 0.065765 2 8 0 1.335401 0.187202 0.676850 3 6 0 1.398408 0.092256 2.032423 4 8 0 0.854314 0.831274 2.796733 5 1 0 -0.720768 0.547190 0.531552 6 1 0 0.161117 0.212216 -0.980675 7 1 0 -0.194510 -1.122042 0.145422 8 1 0 2.112017 -0.686306 2.344429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440152 0.000000 3 C 2.386497 1.360354 0.000000 4 O 2.982305 2.267196 1.194302 0.000000 5 H 1.090929 2.092495 2.636378 2.773559 0.000000 6 H 1.086881 2.031492 3.259454 3.890060 1.782347 7 H 1.092196 2.082586 2.751850 3.456143 1.792312 8 H 3.132466 2.036411 1.101246 2.022238 3.582277 6 7 8 6 H 0.000000 7 H 1.781800 0.000000 8 H 3.958494 3.216453 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.9480831 5.7337857 5.0205187 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4694614051 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001230 -0.002738 -0.003780 Rot= 0.999999 -0.000681 0.000585 -0.000731 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126257210 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001606710 0.006508123 0.000527220 2 8 -0.000942578 -0.012049177 -0.000602247 3 6 0.008932443 0.010105414 0.000033902 4 8 -0.006723643 -0.004862601 0.000070868 5 1 0.000008374 -0.000035614 -0.000006056 6 1 0.000013603 0.000003830 0.000000228 7 1 0.000053182 0.000021540 0.000026826 8 1 0.000265329 0.000308484 -0.000050741 ------------------------------------------------------------------- Cartesian Forces: Max 0.012049177 RMS 0.004294323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010153231 RMS 0.002642255 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 294 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00192 0.03556 0.09922 0.10492 0.15342 Eigenvalues --- 0.16034 0.16726 0.19300 0.24091 0.27900 Eigenvalues --- 0.33518 0.34704 0.34806 0.35023 0.36788 Eigenvalues --- 0.39797 0.919241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.37103168D-06 EMin= 1.91516584D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00361095 RMS(Int)= 0.00001272 Iteration 2 RMS(Cart)= 0.00001326 RMS(Int)= 0.00000534 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000534 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72149 0.00001 0.00000 0.00026 0.00026 2.72175 R2 2.06156 -0.00003 0.00000 -0.00012 -0.00012 2.06143 R3 2.05391 0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06395 -0.00003 0.00000 -0.00015 -0.00015 2.06380 R5 2.57070 -0.00022 0.00000 -0.00071 -0.00071 2.56999 R6 2.25690 0.00010 0.00000 0.00026 0.00026 2.25716 R7 2.08105 -0.00006 0.00000 -0.00014 -0.00014 2.08092 A1 1.93333 0.00004 0.00000 0.00016 0.00016 1.93349 A2 1.85295 -0.00001 0.00000 0.00015 0.00015 1.85310 A3 1.91793 -0.00010 0.00000 -0.00087 -0.00087 1.91706 A4 1.91728 0.00002 0.00000 0.00012 0.00012 1.91741 A5 1.92627 0.00001 0.00000 0.00021 0.00021 1.92648 A6 1.91475 0.00003 0.00000 0.00022 0.00022 1.91497 A7 2.03972 -0.00008 0.00000 0.00050 0.00050 2.04022 A8 2.18148 0.00020 0.00000 0.00056 0.00055 2.18203 A9 1.94087 -0.00023 0.00000 -0.00111 -0.00113 1.93974 A10 2.15480 0.00048 0.00000 -0.00049 -0.00050 2.15430 D1 0.90708 -0.00003 0.00000 -0.00690 -0.00690 0.90018 D2 2.98780 0.00001 0.00000 -0.00657 -0.00657 2.98123 D3 -1.22593 -0.00001 0.00000 -0.00668 -0.00668 -1.23261 D4 -1.16937 0.01015 0.00000 0.00000 0.00000 -1.16937 D5 2.08702 0.00597 0.00000 0.00986 0.00986 2.09688 D6 -3.01323 -0.00463 0.00000 0.01105 0.01105 -3.00218 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.008768 0.001800 NO RMS Displacement 0.003611 0.001200 NO Predicted change in Energy=-4.179102D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054812 -0.062227 0.065289 2 8 0 1.335297 0.182562 0.677558 3 6 0 1.396733 0.090689 2.033039 4 8 0 0.855422 0.833700 2.795669 5 1 0 -0.720507 0.546036 0.533136 6 1 0 0.161113 0.215230 -0.980191 7 1 0 -0.195872 -1.122443 0.141528 8 1 0 2.114298 -0.683548 2.346473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440290 0.000000 3 C 2.386667 1.359980 0.000000 4 O 2.983059 2.267302 1.194440 0.000000 5 H 1.090864 2.092677 2.634342 2.772248 0.000000 6 H 1.086881 2.031725 3.259115 3.888662 1.782370 7 H 1.092114 2.082029 2.754250 3.460662 1.792323 8 H 3.135494 2.035256 1.101173 2.022025 3.582762 6 7 8 6 H 0.000000 7 H 1.781871 0.000000 8 H 3.960988 3.223553 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.9602425 5.7326648 5.0184254 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4672062679 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000334 -0.001582 -0.000025 Rot= 0.999999 0.000773 0.000179 0.001165 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126261383 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001490583 0.006510926 0.000509315 2 8 -0.001389977 -0.012226226 -0.000766081 3 6 0.009999801 0.010881996 0.000241302 4 8 -0.007114146 -0.005170817 -0.000012667 5 1 0.000001092 0.000000210 0.000001430 6 1 -0.000000239 -0.000000354 0.000000200 7 1 -0.000000095 -0.000000177 -0.000000157 8 1 -0.000005852 0.000004442 0.000026658 ------------------------------------------------------------------- Cartesian Forces: Max 0.012226226 RMS 0.004530886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010461967 RMS 0.002719299 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 294 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.17D-06 DEPred=-4.18D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 8.4853D-01 5.6788D-02 Trust test= 9.98D-01 RLast= 1.89D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.03571 0.09925 0.10492 0.15329 Eigenvalues --- 0.16037 0.16728 0.19298 0.24094 0.27881 Eigenvalues --- 0.33517 0.34704 0.34806 0.35024 0.36791 Eigenvalues --- 0.39771 0.919251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28275910D-08 EMin= 1.91329254D-03 Quartic linear search produced a step of -0.00219. Iteration 1 RMS(Cart)= 0.00020674 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72175 0.00000 -0.00000 0.00001 0.00001 2.72176 R2 2.06143 -0.00000 0.00000 -0.00000 -0.00000 2.06143 R3 2.05391 -0.00000 -0.00000 0.00000 0.00000 2.05391 R4 2.06380 0.00000 0.00000 -0.00000 -0.00000 2.06379 R5 2.56999 -0.00000 0.00000 -0.00001 -0.00001 2.56998 R6 2.25716 -0.00000 -0.00000 -0.00000 -0.00000 2.25716 R7 2.08092 0.00000 0.00000 -0.00001 -0.00001 2.08091 A1 1.93349 -0.00000 -0.00000 -0.00001 -0.00002 1.93348 A2 1.85310 0.00000 -0.00000 -0.00000 -0.00000 1.85310 A3 1.91706 -0.00000 0.00000 0.00001 0.00001 1.91708 A4 1.91741 0.00000 -0.00000 -0.00000 -0.00000 1.91740 A5 1.92648 0.00000 -0.00000 0.00001 0.00001 1.92649 A6 1.91497 -0.00000 -0.00000 0.00000 0.00000 1.91497 A7 2.04022 -0.00001 -0.00000 -0.00004 -0.00004 2.04018 A8 2.18203 0.00012 -0.00000 0.00004 0.00003 2.18206 A9 1.93974 -0.00014 0.00000 0.00017 0.00017 1.93991 A10 2.15430 0.00056 0.00000 -0.00020 -0.00020 2.15410 D1 0.90018 -0.00000 0.00002 -0.00035 -0.00034 0.89984 D2 2.98123 -0.00000 0.00001 -0.00037 -0.00035 2.98088 D3 -1.23261 -0.00000 0.00001 -0.00036 -0.00035 -1.23296 D4 -1.16937 0.01046 -0.00000 0.00000 -0.00000 -1.16937 D5 2.09688 0.00579 -0.00002 -0.00001 -0.00003 2.09685 D6 -3.00218 -0.00517 -0.00002 -0.00003 -0.00006 -3.00224 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000407 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-3.536565D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4403 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0909 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0921 -DE/DX = 0.0 ! ! R5 R(2,3) 1.36 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1944 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1012 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7809 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1749 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8397 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8593 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.379 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7199 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8962 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0209 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.1389 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 123.4323 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 51.5767 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 170.8118 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -70.6236 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -67.0 -DE/DX = 0.0105 ! ! D5 D(1,2,3,8) 120.1423 -DE/DX = 0.0058 ! ! D6 D(2,3,4,8) -172.0123 -DE/DX = -0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406965 RMS(Int)= 0.00217285 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00217280 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217280 Iteration 1 RMS(Cart)= 0.00145082 RMS(Int)= 0.00077474 Iteration 2 RMS(Cart)= 0.00051729 RMS(Int)= 0.00085904 Iteration 3 RMS(Cart)= 0.00018446 RMS(Int)= 0.00092395 Iteration 4 RMS(Cart)= 0.00006578 RMS(Int)= 0.00095049 Iteration 5 RMS(Cart)= 0.00002346 RMS(Int)= 0.00096033 Iteration 6 RMS(Cart)= 0.00000837 RMS(Int)= 0.00096389 Iteration 7 RMS(Cart)= 0.00000298 RMS(Int)= 0.00096517 Iteration 8 RMS(Cart)= 0.00000106 RMS(Int)= 0.00096562 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054779 -0.061546 0.065804 2 8 0 1.336672 0.179485 0.676626 3 6 0 1.398620 0.090503 2.032272 4 8 0 0.847136 0.827254 2.793690 5 1 0 -0.717799 0.550688 0.533004 6 1 0 0.161375 0.213393 -0.980312 7 1 0 -0.199987 -1.120619 0.144364 8 1 0 2.120501 -0.679158 2.347052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440295 0.000000 3 C 2.386635 1.359974 0.000000 4 O 2.976433 2.267423 1.194443 0.000000 5 H 1.090864 2.092671 2.634162 2.763370 0.000000 6 H 1.086882 2.031728 3.259070 3.884608 1.782369 7 H 1.092113 2.082041 2.754371 3.451029 1.792327 8 H 3.138909 2.035185 1.101170 2.022430 3.585979 6 7 8 6 H 0.000000 7 H 1.781871 0.000000 8 H 3.963102 3.229766 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.8419573 5.7532953 5.0236272 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4929645433 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001209 -0.002757 -0.003739 Rot= 0.999999 -0.000674 0.000579 -0.000721 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126545008 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001592991 0.006711773 0.000510292 2 8 -0.001049772 -0.012460098 -0.000568651 3 6 0.009194683 0.010529368 0.000008921 4 8 -0.006886323 -0.005077119 0.000078940 5 1 0.000009072 -0.000036318 -0.000005952 6 1 0.000013765 0.000003229 0.000000116 7 1 0.000052653 0.000020573 0.000027868 8 1 0.000258913 0.000308592 -0.000051534 ------------------------------------------------------------------- Cartesian Forces: Max 0.012460098 RMS 0.004440864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010451679 RMS 0.002719952 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 295 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.03570 0.09925 0.10492 0.15339 Eigenvalues --- 0.16037 0.16728 0.19298 0.24093 0.27880 Eigenvalues --- 0.33517 0.34704 0.34806 0.35024 0.36791 Eigenvalues --- 0.39771 0.919251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.17291334D-06 EMin= 1.91334089D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00347800 RMS(Int)= 0.00001222 Iteration 2 RMS(Cart)= 0.00001256 RMS(Int)= 0.00000519 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000519 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72176 0.00000 0.00000 0.00026 0.00026 2.72202 R2 2.06143 -0.00003 0.00000 -0.00013 -0.00013 2.06131 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.06379 -0.00003 0.00000 -0.00015 -0.00015 2.06365 R5 2.56998 -0.00022 0.00000 -0.00071 -0.00071 2.56926 R6 2.25717 0.00010 0.00000 0.00026 0.00026 2.25743 R7 2.08091 -0.00006 0.00000 -0.00014 -0.00014 2.08077 A1 1.93348 0.00004 0.00000 0.00014 0.00014 1.93362 A2 1.85310 -0.00000 0.00000 0.00017 0.00017 1.85327 A3 1.91708 -0.00010 0.00000 -0.00087 -0.00087 1.91620 A4 1.91740 0.00002 0.00000 0.00014 0.00014 1.91754 A5 1.92649 0.00001 0.00000 0.00020 0.00020 1.92668 A6 1.91497 0.00003 0.00000 0.00022 0.00022 1.91519 A7 2.04018 -0.00008 0.00000 0.00045 0.00045 2.04063 A8 2.18224 0.00020 0.00000 0.00056 0.00055 2.18279 A9 1.93965 -0.00024 0.00000 -0.00111 -0.00112 1.93852 A10 2.15504 0.00050 0.00000 -0.00049 -0.00051 2.15454 D1 0.89984 -0.00003 0.00000 -0.00659 -0.00659 0.89325 D2 2.98087 0.00001 0.00000 -0.00625 -0.00625 2.97463 D3 -1.23296 -0.00001 0.00000 -0.00635 -0.00635 -1.23931 D4 -1.15192 0.01045 0.00000 0.00000 0.00000 -1.15192 D5 2.10652 0.00614 0.00000 0.00972 0.00972 2.11624 D6 -3.01086 -0.00478 0.00000 0.01091 0.01091 -2.99995 Item Value Threshold Converged? Maximum Force 0.000385 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.008506 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-4.080363D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054291 -0.061949 0.065347 2 8 0 1.336548 0.174984 0.677333 3 6 0 1.396967 0.088923 2.032857 4 8 0 0.848163 0.829531 2.792685 5 1 0 -0.717527 0.549627 0.534506 6 1 0 0.161414 0.216249 -0.979852 7 1 0 -0.201332 -1.120969 0.140679 8 1 0 2.122771 -0.676396 2.348946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440433 0.000000 3 C 2.386763 1.359596 0.000000 4 O 2.977137 2.267524 1.194581 0.000000 5 H 1.090797 2.092840 2.632183 2.762083 0.000000 6 H 1.086882 2.031971 3.258714 3.883269 1.782403 7 H 1.092035 2.081481 2.756581 3.455290 1.792331 8 H 3.141811 2.034031 1.101098 2.022213 3.586449 6 7 8 6 H 0.000000 7 H 1.781945 0.000000 8 H 3.965430 3.236594 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.8533402 5.7523226 5.0216705 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4912867766 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000330 -0.001522 -0.000036 Rot= 0.999999 0.000736 0.000177 0.001127 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126549082 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001477608 0.006706617 0.000494692 2 8 -0.001491606 -0.012633607 -0.000735357 3 6 0.010243158 0.011305186 0.000216237 4 8 -0.007268581 -0.005383270 -0.000002345 5 1 0.000000668 0.000000272 0.000001133 6 1 0.000000867 0.000000040 0.000000435 7 1 -0.000000823 0.000000580 -0.000001167 8 1 -0.000006076 0.000004182 0.000026373 ------------------------------------------------------------------- Cartesian Forces: Max 0.012633607 RMS 0.004674262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010753116 RMS 0.002795211 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 295 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.07D-06 DEPred=-4.08D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.84D-02 DXNew= 8.4853D-01 5.5306D-02 Trust test= 9.98D-01 RLast= 1.84D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.03593 0.09929 0.10493 0.15326 Eigenvalues --- 0.16040 0.16730 0.19299 0.24096 0.27862 Eigenvalues --- 0.33515 0.34703 0.34806 0.35024 0.36792 Eigenvalues --- 0.39733 0.919251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35084765D-08 EMin= 1.90855240D-03 Quartic linear search produced a step of -0.00233. Iteration 1 RMS(Cart)= 0.00029008 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72202 0.00000 -0.00000 0.00001 0.00001 2.72203 R2 2.06131 -0.00000 0.00000 -0.00000 -0.00000 2.06131 R3 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06365 -0.00000 0.00000 -0.00001 -0.00001 2.06364 R5 2.56926 -0.00000 0.00000 -0.00002 -0.00002 2.56925 R6 2.25743 0.00000 -0.00000 0.00000 0.00000 2.25743 R7 2.08077 0.00000 0.00000 -0.00001 -0.00001 2.08077 A1 1.93362 -0.00000 -0.00000 -0.00001 -0.00001 1.93361 A2 1.85327 -0.00000 -0.00000 -0.00002 -0.00002 1.85325 A3 1.91620 0.00000 0.00000 0.00002 0.00003 1.91623 A4 1.91754 0.00000 -0.00000 -0.00001 -0.00001 1.91753 A5 1.92668 0.00000 -0.00000 0.00001 0.00001 1.92670 A6 1.91519 -0.00000 -0.00000 -0.00000 -0.00000 1.91519 A7 2.04063 -0.00001 -0.00000 -0.00004 -0.00004 2.04059 A8 2.18279 0.00012 -0.00000 0.00003 0.00003 2.18282 A9 1.93852 -0.00015 0.00000 0.00017 0.00017 1.93870 A10 2.15454 0.00058 0.00000 -0.00020 -0.00020 2.15434 D1 0.89325 -0.00000 0.00002 -0.00051 -0.00049 0.89276 D2 2.97463 -0.00000 0.00001 -0.00054 -0.00052 2.97411 D3 -1.23931 -0.00000 0.00001 -0.00054 -0.00052 -1.23983 D4 -1.15192 0.01075 -0.00000 0.00000 -0.00000 -1.15192 D5 2.11624 0.00596 -0.00002 -0.00001 -0.00003 2.11621 D6 -2.99995 -0.00531 -0.00003 -0.00004 -0.00007 -3.00002 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000575 0.001800 YES RMS Displacement 0.000290 0.001200 YES Predicted change in Energy=-3.700699D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4404 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0908 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3596 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1946 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1011 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7881 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1844 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7904 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8672 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3908 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7326 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9194 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.0645 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 111.0692 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4458 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 51.1795 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 170.4337 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -71.0071 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -66.0 -DE/DX = 0.0108 ! ! D5 D(1,2,3,8) 121.2518 -DE/DX = 0.006 ! ! D6 D(2,3,4,8) -171.8846 -DE/DX = -0.0053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406700 RMS(Int)= 0.00217319 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00217314 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217314 Iteration 1 RMS(Cart)= 0.00145032 RMS(Int)= 0.00077511 Iteration 2 RMS(Cart)= 0.00051727 RMS(Int)= 0.00085946 Iteration 3 RMS(Cart)= 0.00018452 RMS(Int)= 0.00092443 Iteration 4 RMS(Cart)= 0.00006582 RMS(Int)= 0.00095100 Iteration 5 RMS(Cart)= 0.00002348 RMS(Int)= 0.00096086 Iteration 6 RMS(Cart)= 0.00000838 RMS(Int)= 0.00096442 Iteration 7 RMS(Cart)= 0.00000299 RMS(Int)= 0.00096570 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096616 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054260 -0.061291 0.065864 2 8 0 1.337902 0.171837 0.676420 3 6 0 1.398837 0.088764 2.032097 4 8 0 0.839985 0.823106 2.790687 5 1 0 -0.714803 0.554210 0.534414 6 1 0 0.161685 0.214479 -0.979949 7 1 0 -0.205441 -1.119154 0.143421 8 1 0 2.128872 -0.671950 2.349547 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440438 0.000000 3 C 2.386729 1.359586 0.000000 4 O 2.970552 2.267642 1.194585 0.000000 5 H 1.090798 2.092838 2.631951 2.753259 0.000000 6 H 1.086883 2.031960 3.258646 3.879203 1.782398 7 H 1.092032 2.081502 2.756786 3.445767 1.792338 8 H 3.145175 2.033953 1.101096 2.022629 3.589521 6 7 8 6 H 0.000000 7 H 1.781942 0.000000 8 H 3.967509 3.242838 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.7374530 5.7729280 5.0268264 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5170786217 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001188 -0.002784 -0.003697 Rot= 0.999999 -0.000663 0.000573 -0.000706 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126840538 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001574045 0.006905801 0.000490681 2 8 -0.001157909 -0.012854556 -0.000531599 3 6 0.009438504 0.010943046 -0.000018338 4 8 -0.007034737 -0.005287851 0.000088127 5 1 0.000009817 -0.000037042 -0.000005757 6 1 0.000013757 0.000002564 -0.000000034 7 1 0.000052122 0.000019484 0.000029036 8 1 0.000252490 0.000308556 -0.000052115 ------------------------------------------------------------------- Cartesian Forces: Max 0.012854556 RMS 0.004581354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010734257 RMS 0.002793547 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 296 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.03592 0.09928 0.10493 0.15337 Eigenvalues --- 0.16040 0.16731 0.19299 0.24095 0.27861 Eigenvalues --- 0.33515 0.34703 0.34806 0.35024 0.36792 Eigenvalues --- 0.39734 0.919251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.97259854D-06 EMin= 1.90860528D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00339347 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001209 RMS(Int)= 0.00000503 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000503 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72203 0.00000 0.00000 0.00026 0.00026 2.72229 R2 2.06131 -0.00003 0.00000 -0.00013 -0.00013 2.06118 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.06364 -0.00003 0.00000 -0.00014 -0.00014 2.06350 R5 2.56925 -0.00023 0.00000 -0.00073 -0.00073 2.56852 R6 2.25744 0.00010 0.00000 0.00026 0.00026 2.25770 R7 2.08077 -0.00006 0.00000 -0.00013 -0.00013 2.08063 A1 1.93361 0.00004 0.00000 0.00013 0.00013 1.93374 A2 1.85325 -0.00000 0.00000 0.00017 0.00017 1.85341 A3 1.91623 -0.00010 0.00000 -0.00086 -0.00086 1.91537 A4 1.91753 0.00002 0.00000 0.00016 0.00016 1.91769 A5 1.92670 0.00001 0.00000 0.00019 0.00019 1.92688 A6 1.91519 0.00003 0.00000 0.00022 0.00022 1.91541 A7 2.04059 -0.00009 0.00000 0.00040 0.00040 2.04099 A8 2.18300 0.00020 0.00000 0.00056 0.00055 2.18354 A9 1.93842 -0.00025 0.00000 -0.00110 -0.00112 1.93731 A10 2.15530 0.00053 0.00000 -0.00050 -0.00051 2.15479 D1 0.89276 -0.00003 0.00000 -0.00642 -0.00642 0.88634 D2 2.97411 0.00001 0.00000 -0.00606 -0.00606 2.96805 D3 -1.23983 -0.00001 0.00000 -0.00616 -0.00616 -1.24599 D4 -1.13446 0.01073 0.00000 0.00000 0.00000 -1.13446 D5 2.12588 0.00629 0.00000 0.00958 0.00958 2.13546 D6 -3.00863 -0.00492 0.00000 0.01075 0.01075 -2.99788 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000129 0.000300 YES Maximum Displacement 0.008335 0.001800 NO RMS Displacement 0.003394 0.001200 NO Predicted change in Energy=-3.980400D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053790 -0.061679 0.065431 2 8 0 1.337769 0.167426 0.677123 3 6 0 1.397207 0.087185 2.032651 4 8 0 0.840963 0.825310 2.789703 5 1 0 -0.714518 0.553186 0.535894 6 1 0 0.161757 0.217247 -0.979488 7 1 0 -0.206763 -1.119479 0.139860 8 1 0 2.131092 -0.669197 2.351327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440575 0.000000 3 C 2.386815 1.359201 0.000000 4 O 2.971202 2.267735 1.194723 0.000000 5 H 1.090730 2.092998 2.629986 2.751950 0.000000 6 H 1.086882 2.032202 3.258256 3.877868 1.782440 7 H 1.091956 2.080950 2.758879 3.449869 1.792335 8 H 3.147949 2.032797 1.101025 2.022414 3.589919 6 7 8 6 H 0.000000 7 H 1.782016 0.000000 8 H 3.969685 3.249447 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.7480486 5.7721160 5.0250142 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5160412603 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000322 -0.001490 -0.000048 Rot= 0.999999 0.000716 0.000175 0.001103 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126844512 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001458315 0.006895888 0.000473662 2 8 -0.001595863 -0.013025031 -0.000701338 3 6 0.010467540 0.011716897 0.000190424 4 8 -0.007407767 -0.005592488 0.000009085 5 1 0.000000849 0.000000240 0.000001262 6 1 0.000000302 -0.000000175 0.000000304 7 1 -0.000000565 0.000000130 -0.000000563 8 1 -0.000006180 0.000004538 0.000027164 ------------------------------------------------------------------- Cartesian Forces: Max 0.013025031 RMS 0.004811607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011028292 RMS 0.002866992 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 296 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.97D-06 DEPred=-3.98D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 8.4853D-01 5.4231D-02 Trust test= 9.98D-01 RLast= 1.81D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.03609 0.09932 0.10493 0.15324 Eigenvalues --- 0.16043 0.16733 0.19299 0.24098 0.27844 Eigenvalues --- 0.33513 0.34703 0.34806 0.35024 0.36794 Eigenvalues --- 0.39703 0.919261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33932680D-08 EMin= 1.90598694D-03 Quartic linear search produced a step of -0.00240. Iteration 1 RMS(Cart)= 0.00022909 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72229 0.00000 -0.00000 0.00001 0.00001 2.72230 R2 2.06118 -0.00000 0.00000 -0.00000 -0.00000 2.06118 R3 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06350 0.00000 0.00000 -0.00001 -0.00000 2.06349 R5 2.56852 -0.00000 0.00000 -0.00002 -0.00001 2.56851 R6 2.25770 -0.00000 -0.00000 -0.00000 -0.00000 2.25770 R7 2.08063 0.00000 0.00000 -0.00001 -0.00001 2.08063 A1 1.93374 -0.00000 -0.00000 -0.00001 -0.00001 1.93373 A2 1.85341 -0.00000 -0.00000 -0.00001 -0.00001 1.85340 A3 1.91537 0.00000 0.00000 0.00002 0.00002 1.91539 A4 1.91769 0.00000 -0.00000 -0.00001 -0.00001 1.91769 A5 1.92688 0.00000 -0.00000 0.00001 0.00001 1.92689 A6 1.91541 -0.00000 -0.00000 0.00000 0.00000 1.91541 A7 2.04099 -0.00001 -0.00000 -0.00004 -0.00004 2.04095 A8 2.18354 0.00013 -0.00000 0.00003 0.00003 2.18358 A9 1.93731 -0.00016 0.00000 0.00018 0.00018 1.93748 A10 2.15479 0.00061 0.00000 -0.00021 -0.00021 2.15458 D1 0.88634 -0.00000 0.00002 -0.00039 -0.00038 0.88596 D2 2.96805 -0.00000 0.00001 -0.00041 -0.00040 2.96765 D3 -1.24599 -0.00000 0.00001 -0.00041 -0.00040 -1.24639 D4 -1.13446 0.01103 -0.00000 0.00000 -0.00000 -1.13446 D5 2.13546 0.00611 -0.00002 -0.00000 -0.00003 2.13543 D6 -2.99788 -0.00544 -0.00003 -0.00003 -0.00006 -2.99794 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-3.914775D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4406 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3592 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1947 -DE/DX = 0.0 ! ! R7 R(3,8) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7951 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1928 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7425 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8757 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4023 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.745 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.94 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1078 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.9994 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4603 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 50.7833 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 170.0565 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -71.3901 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -65.0 -DE/DX = 0.011 ! ! D5 D(1,2,3,8) 122.353 -DE/DX = 0.0061 ! ! D6 D(2,3,4,8) -171.7659 -DE/DX = -0.0054 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406435 RMS(Int)= 0.00217353 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00217349 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217349 Iteration 1 RMS(Cart)= 0.00144981 RMS(Int)= 0.00077548 Iteration 2 RMS(Cart)= 0.00051726 RMS(Int)= 0.00085988 Iteration 3 RMS(Cart)= 0.00018457 RMS(Int)= 0.00092491 Iteration 4 RMS(Cart)= 0.00006586 RMS(Int)= 0.00095151 Iteration 5 RMS(Cart)= 0.00002350 RMS(Int)= 0.00096139 Iteration 6 RMS(Cart)= 0.00000839 RMS(Int)= 0.00096496 Iteration 7 RMS(Cart)= 0.00000299 RMS(Int)= 0.00096624 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096670 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053762 -0.061007 0.065939 2 8 0 1.339082 0.164313 0.676230 3 6 0 1.399058 0.087027 2.031900 4 8 0 0.832826 0.818748 2.787768 5 1 0 -0.711780 0.557817 0.535720 6 1 0 0.162055 0.215398 -0.979617 7 1 0 -0.210879 -1.117624 0.142681 8 1 0 2.137172 -0.664671 2.351878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440580 0.000000 3 C 2.386783 1.359195 0.000000 4 O 2.964669 2.267856 1.194727 0.000000 5 H 1.090730 2.092993 2.629797 2.743285 0.000000 6 H 1.086883 2.032198 3.258203 3.873906 1.782438 7 H 1.091954 2.080966 2.759027 3.440253 1.792340 8 H 3.151273 2.032722 1.101022 2.022833 3.592970 6 7 8 6 H 0.000000 7 H 1.782016 0.000000 8 H 3.971708 3.255620 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6346072 5.7926592 5.0301019 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5416926870 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001158 -0.002751 -0.003654 Rot= 0.999999 -0.000688 0.000567 -0.000723 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127143368 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001551608 0.007086735 0.000472481 2 8 -0.001264134 -0.013231269 -0.000490936 3 6 0.009663584 0.011346143 -0.000049716 4 8 -0.007169713 -0.005493541 0.000098509 5 1 0.000010016 -0.000037697 -0.000005891 6 1 0.000015122 0.000002365 0.000000143 7 1 0.000050702 0.000019374 0.000028912 8 1 0.000246031 0.000307890 -0.000053502 ------------------------------------------------------------------- Cartesian Forces: Max 0.013231269 RMS 0.004715390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011000711 RMS 0.002862979 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 297 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00191 0.03608 0.09932 0.10493 0.15334 Eigenvalues --- 0.16043 0.16733 0.19299 0.24097 0.27843 Eigenvalues --- 0.33513 0.34703 0.34806 0.35024 0.36794 Eigenvalues --- 0.39704 0.919261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.77180269D-06 EMin= 1.90604214D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00333942 RMS(Int)= 0.00001148 Iteration 2 RMS(Cart)= 0.00001175 RMS(Int)= 0.00000488 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000488 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72230 0.00000 0.00000 0.00026 0.00026 2.72256 R2 2.06118 -0.00003 0.00000 -0.00013 -0.00013 2.06105 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.06349 -0.00003 0.00000 -0.00014 -0.00014 2.06335 R5 2.56851 -0.00023 0.00000 -0.00074 -0.00074 2.56776 R6 2.25771 0.00010 0.00000 0.00026 0.00026 2.25797 R7 2.08063 -0.00006 0.00000 -0.00013 -0.00013 2.08050 A1 1.93373 0.00004 0.00000 0.00012 0.00012 1.93385 A2 1.85340 -0.00001 0.00000 0.00015 0.00015 1.85356 A3 1.91539 -0.00009 0.00000 -0.00084 -0.00084 1.91454 A4 1.91769 0.00002 0.00000 0.00017 0.00017 1.91786 A5 1.92689 0.00001 0.00000 0.00018 0.00018 1.92707 A6 1.91541 0.00003 0.00000 0.00021 0.00021 1.91563 A7 2.04095 -0.00009 0.00000 0.00035 0.00035 2.04130 A8 2.18376 0.00020 0.00000 0.00055 0.00054 2.18430 A9 1.93721 -0.00025 0.00000 -0.00110 -0.00112 1.93609 A10 2.15556 0.00055 0.00000 -0.00049 -0.00051 2.15505 D1 0.88596 -0.00003 0.00000 -0.00633 -0.00633 0.87963 D2 2.96765 0.00001 0.00000 -0.00596 -0.00596 2.96168 D3 -1.24639 -0.00001 0.00000 -0.00607 -0.00607 -1.25245 D4 -1.11701 0.01100 0.00000 0.00000 0.00000 -1.11701 D5 2.14511 0.00644 0.00000 0.00943 0.00943 2.15454 D6 -3.00655 -0.00505 0.00000 0.01059 0.01059 -2.99596 Item Value Threshold Converged? Maximum Force 0.000377 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.008220 0.001800 NO RMS Displacement 0.003340 0.001200 NO Predicted change in Energy=-3.880100D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053309 -0.061391 0.065535 2 8 0 1.338946 0.159963 0.676928 3 6 0 1.397454 0.085457 2.032423 4 8 0 0.833776 0.820927 2.786779 5 1 0 -0.711484 0.556795 0.537212 6 1 0 0.162155 0.218123 -0.979136 7 1 0 -0.212177 -1.117938 0.139190 8 1 0 2.139319 -0.661936 2.353570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440716 0.000000 3 C 2.386826 1.358801 0.000000 4 O 2.965264 2.267938 1.194865 0.000000 5 H 1.090661 2.093146 2.627819 2.741924 0.000000 6 H 1.086882 2.032429 3.257768 3.872540 1.782486 7 H 1.091878 2.080427 2.761051 3.444263 1.792334 8 H 3.153918 2.031561 1.100952 2.022621 3.593263 6 7 8 6 H 0.000000 7 H 1.782088 0.000000 8 H 3.973740 3.262047 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.6444136 5.7920168 5.0284391 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5413371352 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000312 -0.001477 -0.000058 Rot= 0.999999 0.000706 0.000172 0.001088 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127147241 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001434748 0.007074455 0.000451291 2 8 -0.001699411 -0.013399177 -0.000663852 3 6 0.010672752 0.012117309 0.000161736 4 8 -0.007532772 -0.005797107 0.000021680 5 1 0.000000962 0.000000216 0.000001358 6 1 -0.000000068 -0.000000307 0.000000199 7 1 -0.000000441 -0.000000180 -0.000000167 8 1 -0.000006274 0.000004791 0.000027754 ------------------------------------------------------------------- Cartesian Forces: Max 0.013399177 RMS 0.004942545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011287297 RMS 0.002934586 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 297 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.87D-06 DEPred=-3.88D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3407D-02 Trust test= 9.98D-01 RLast= 1.78D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03623 0.09935 0.10494 0.15322 Eigenvalues --- 0.16046 0.16735 0.19298 0.24099 0.27827 Eigenvalues --- 0.33512 0.34703 0.34806 0.35024 0.36797 Eigenvalues --- 0.39680 0.919271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35042417D-08 EMin= 1.90490334D-03 Quartic linear search produced a step of -0.00248. Iteration 1 RMS(Cart)= 0.00019023 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72256 0.00000 -0.00000 0.00001 0.00001 2.72257 R2 2.06105 -0.00000 0.00000 -0.00000 -0.00000 2.06105 R3 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06335 0.00000 0.00000 -0.00000 -0.00000 2.06335 R5 2.56776 -0.00000 0.00000 -0.00001 -0.00001 2.56775 R6 2.25797 -0.00000 -0.00000 -0.00000 -0.00000 2.25797 R7 2.08050 0.00000 0.00000 -0.00001 -0.00001 2.08049 A1 1.93385 -0.00000 -0.00000 -0.00001 -0.00001 1.93384 A2 1.85356 0.00000 -0.00000 -0.00000 -0.00000 1.85355 A3 1.91454 0.00000 0.00000 0.00001 0.00001 1.91456 A4 1.91786 0.00000 -0.00000 -0.00000 -0.00000 1.91785 A5 1.92707 0.00000 -0.00000 0.00001 0.00001 1.92708 A6 1.91563 -0.00000 -0.00000 0.00000 0.00000 1.91563 A7 2.04130 -0.00001 -0.00000 -0.00004 -0.00004 2.04126 A8 2.18430 0.00013 -0.00000 0.00003 0.00003 2.18433 A9 1.93609 -0.00016 0.00000 0.00018 0.00018 1.93628 A10 2.15505 0.00063 0.00000 -0.00021 -0.00021 2.15484 D1 0.87963 -0.00000 0.00002 -0.00032 -0.00030 0.87933 D2 2.96168 0.00000 0.00001 -0.00033 -0.00032 2.96137 D3 -1.25245 0.00000 0.00002 -0.00033 -0.00031 -1.25276 D4 -1.11701 0.01129 -0.00000 0.00000 -0.00000 -1.11701 D5 2.15454 0.00626 -0.00002 -0.00000 -0.00002 2.15452 D6 -2.99596 -0.00557 -0.00003 -0.00003 -0.00006 -2.99602 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000396 0.001800 YES RMS Displacement 0.000190 0.001200 YES Predicted change in Energy=-4.132720D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4407 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0907 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0919 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1949 -DE/DX = 0.0 ! ! R7 R(3,8) 1.101 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8014 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.201 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6952 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.885 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4131 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7573 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9578 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1509 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.93 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4755 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 50.3991 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 169.692 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -71.7602 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -64.0 -DE/DX = 0.0113 ! ! D5 D(1,2,3,8) 123.4462 -DE/DX = 0.0063 ! ! D6 D(2,3,4,8) -171.6561 -DE/DX = -0.0056 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00406170 RMS(Int)= 0.00217388 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217384 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217384 Iteration 1 RMS(Cart)= 0.00144933 RMS(Int)= 0.00077585 Iteration 2 RMS(Cart)= 0.00051725 RMS(Int)= 0.00086031 Iteration 3 RMS(Cart)= 0.00018463 RMS(Int)= 0.00092540 Iteration 4 RMS(Cart)= 0.00006590 RMS(Int)= 0.00095204 Iteration 5 RMS(Cart)= 0.00002352 RMS(Int)= 0.00096193 Iteration 6 RMS(Cart)= 0.00000840 RMS(Int)= 0.00096551 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00096680 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096726 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053284 -0.060711 0.066035 2 8 0 1.340222 0.156870 0.676056 3 6 0 1.399285 0.085304 2.031680 4 8 0 0.825691 0.814251 2.784897 5 1 0 -0.708730 0.561456 0.536976 6 1 0 0.162478 0.216215 -0.979290 7 1 0 -0.216298 -1.116051 0.142065 8 1 0 2.145365 -0.657334 2.354081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440721 0.000000 3 C 2.386797 1.358796 0.000000 4 O 2.958781 2.268062 1.194868 0.000000 5 H 1.090662 2.093140 2.627658 2.733406 0.000000 6 H 1.086883 2.032430 3.257724 3.868669 1.782485 7 H 1.091878 2.080439 2.761161 3.434584 1.792337 8 H 3.157201 2.031490 1.100949 2.023043 3.596273 6 7 8 6 H 0.000000 7 H 1.782088 0.000000 8 H 3.975712 3.268163 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5333851 5.8124951 5.0334608 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5668616477 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001131 -0.002725 -0.003610 Rot= 0.999999 -0.000708 0.000561 -0.000735 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127453059 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001524579 0.007257533 0.000451972 2 8 -0.001370203 -0.013590223 -0.000447398 3 6 0.009869582 0.011737353 -0.000083106 4 8 -0.007290259 -0.005694654 0.000109928 5 1 0.000010233 -0.000038359 -0.000005965 6 1 0.000016341 0.000002079 0.000000305 7 1 0.000049288 0.000019156 0.000028950 8 1 0.000239598 0.000307115 -0.000054686 ------------------------------------------------------------------- Cartesian Forces: Max 0.013590223 RMS 0.004842961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011250849 RMS 0.002928191 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 298 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03622 0.09935 0.10494 0.15332 Eigenvalues --- 0.16046 0.16736 0.19298 0.24098 0.27826 Eigenvalues --- 0.33512 0.34703 0.34806 0.35024 0.36797 Eigenvalues --- 0.39680 0.919271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.56947297D-06 EMin= 1.90495962D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00324102 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000473 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000473 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72257 -0.00000 0.00000 0.00026 0.00026 2.72282 R2 2.06105 -0.00003 0.00000 -0.00013 -0.00013 2.06092 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.06335 -0.00003 0.00000 -0.00014 -0.00014 2.06321 R5 2.56775 -0.00024 0.00000 -0.00075 -0.00075 2.56700 R6 2.25797 0.00010 0.00000 0.00026 0.00026 2.25824 R7 2.08049 -0.00006 0.00000 -0.00013 -0.00013 2.08036 A1 1.93384 0.00004 0.00000 0.00011 0.00011 1.93395 A2 1.85355 -0.00001 0.00000 0.00015 0.00015 1.85370 A3 1.91456 -0.00009 0.00000 -0.00083 -0.00083 1.91373 A4 1.91785 0.00002 0.00000 0.00018 0.00018 1.91804 A5 1.92708 0.00001 0.00000 0.00017 0.00017 1.92725 A6 1.91563 0.00003 0.00000 0.00021 0.00021 1.91584 A7 2.04126 -0.00009 0.00000 0.00031 0.00031 2.04157 A8 2.18451 0.00020 0.00000 0.00055 0.00054 2.18505 A9 1.93600 -0.00026 0.00000 -0.00109 -0.00111 1.93489 A10 2.15583 0.00057 0.00000 -0.00049 -0.00051 2.15533 D1 0.87933 -0.00003 0.00000 -0.00610 -0.00610 0.87322 D2 2.96137 0.00001 0.00000 -0.00573 -0.00573 2.95564 D3 -1.25276 -0.00001 0.00000 -0.00583 -0.00583 -1.25859 D4 -1.09956 0.01125 0.00000 0.00000 0.00000 -1.09956 D5 2.16420 0.00658 0.00000 0.00928 0.00928 2.17348 D6 -3.00463 -0.00518 0.00000 0.01043 0.01043 -2.99420 Item Value Threshold Converged? Maximum Force 0.000372 0.000450 YES RMS Force 0.000128 0.000300 YES Maximum Displacement 0.008014 0.001800 NO RMS Displacement 0.003241 0.001200 NO Predicted change in Energy=-3.779243D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052847 -0.061075 0.065653 2 8 0 1.340075 0.152629 0.676750 3 6 0 1.397706 0.083732 2.032174 4 8 0 0.826581 0.816330 2.783943 5 1 0 -0.708424 0.560491 0.538423 6 1 0 0.162615 0.218830 -0.978817 7 1 0 -0.217580 -1.116332 0.138722 8 1 0 2.147477 -0.654606 2.355653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440856 0.000000 3 C 2.386801 1.358397 0.000000 4 O 2.959325 2.268135 1.195007 0.000000 5 H 1.090591 2.093284 2.625715 2.732042 0.000000 6 H 1.086882 2.032657 3.257263 3.867327 1.782542 7 H 1.091804 2.079910 2.763053 3.438408 1.792324 8 H 3.159724 2.030330 1.100880 2.022832 3.596520 6 7 8 6 H 0.000000 7 H 1.782161 0.000000 8 H 3.977594 3.274365 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.5424554 5.8120070 5.0319357 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5671000586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000306 -0.001436 -0.000068 Rot= 0.999999 0.000680 0.000169 0.001059 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127456832 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001408085 0.007240380 0.000429884 2 8 -0.001800391 -0.013755142 -0.000623015 3 6 0.010858476 0.012506015 0.000129371 4 8 -0.007644009 -0.005996356 0.000035368 5 1 0.000000681 0.000000238 0.000001164 6 1 0.000000614 -0.000000084 0.000000378 7 1 -0.000000915 0.000000269 -0.000000723 8 1 -0.000006370 0.000004680 0.000027572 ------------------------------------------------------------------- Cartesian Forces: Max 0.013755142 RMS 0.005066791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011529951 RMS 0.002997942 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 298 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-06 DEPred=-3.78D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.74D-02 DXNew= 8.4853D-01 5.2179D-02 Trust test= 9.98D-01 RLast= 1.74D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03640 0.09938 0.10494 0.15320 Eigenvalues --- 0.16048 0.16737 0.19298 0.24101 0.27812 Eigenvalues --- 0.33510 0.34703 0.34806 0.35025 0.36799 Eigenvalues --- 0.39648 0.919281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36814641D-08 EMin= 1.90247717D-03 Quartic linear search produced a step of -0.00255. Iteration 1 RMS(Cart)= 0.00022793 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72282 0.00000 -0.00000 0.00001 0.00001 2.72283 R2 2.06092 -0.00000 0.00000 -0.00000 -0.00000 2.06092 R3 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06321 0.00000 0.00000 -0.00001 -0.00001 2.06321 R5 2.56700 -0.00000 0.00000 -0.00002 -0.00001 2.56698 R6 2.25824 -0.00000 -0.00000 -0.00000 -0.00000 2.25823 R7 2.08036 0.00000 0.00000 -0.00001 -0.00001 2.08035 A1 1.93395 -0.00000 -0.00000 -0.00001 -0.00001 1.93394 A2 1.85370 -0.00000 -0.00000 -0.00001 -0.00001 1.85369 A3 1.91373 0.00000 0.00000 0.00002 0.00002 1.91375 A4 1.91804 0.00000 -0.00000 -0.00001 -0.00001 1.91803 A5 1.92725 0.00000 -0.00000 0.00001 0.00001 1.92726 A6 1.91584 -0.00000 -0.00000 0.00000 -0.00000 1.91584 A7 2.04157 -0.00001 -0.00000 -0.00004 -0.00004 2.04153 A8 2.18505 0.00013 -0.00000 0.00003 0.00003 2.18508 A9 1.93489 -0.00017 0.00000 0.00018 0.00018 1.93507 A10 2.15533 0.00065 0.00000 -0.00021 -0.00021 2.15512 D1 0.87322 -0.00000 0.00002 -0.00039 -0.00038 0.87285 D2 2.95564 -0.00000 0.00001 -0.00041 -0.00040 2.95524 D3 -1.25859 -0.00000 0.00001 -0.00041 -0.00039 -1.25899 D4 -1.09956 0.01153 -0.00000 0.00000 -0.00000 -1.09956 D5 2.17348 0.00640 -0.00002 -0.00000 -0.00003 2.17346 D6 -2.99420 -0.00569 -0.00003 -0.00003 -0.00006 -2.99426 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000440 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-4.186760D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4409 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0906 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3584 -DE/DX = 0.0 ! ! R6 R(3,4) 1.195 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1009 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8071 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2094 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6484 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8954 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4231 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7696 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9731 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.1939 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.8612 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.4911 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 50.032 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 169.3454 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -72.1121 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -63.0 -DE/DX = 0.0115 ! ! D5 D(1,2,3,8) 124.5314 -DE/DX = 0.0064 ! ! D6 D(2,3,4,8) -171.5549 -DE/DX = -0.0057 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405906 RMS(Int)= 0.00217424 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217419 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217419 Iteration 1 RMS(Cart)= 0.00144885 RMS(Int)= 0.00077623 Iteration 2 RMS(Cart)= 0.00051725 RMS(Int)= 0.00086074 Iteration 3 RMS(Cart)= 0.00018469 RMS(Int)= 0.00092590 Iteration 4 RMS(Cart)= 0.00006595 RMS(Int)= 0.00095257 Iteration 5 RMS(Cart)= 0.00002355 RMS(Int)= 0.00096249 Iteration 6 RMS(Cart)= 0.00000841 RMS(Int)= 0.00096607 Iteration 7 RMS(Cart)= 0.00000300 RMS(Int)= 0.00096736 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096782 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052825 -0.060407 0.066152 2 8 0 1.341324 0.149499 0.675897 3 6 0 1.399519 0.083599 2.031439 4 8 0 0.818586 0.809628 2.782070 5 1 0 -0.705655 0.565118 0.538187 6 1 0 0.162952 0.216943 -0.978962 7 1 0 -0.221699 -1.114439 0.141556 8 1 0 2.153445 -0.649942 2.356160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440861 0.000000 3 C 2.386771 1.358390 0.000000 4 O 2.952891 2.268257 1.195010 0.000000 5 H 1.090592 2.093281 2.625532 2.723620 0.000000 6 H 1.086883 2.032650 3.257206 3.863482 1.782539 7 H 1.091802 2.079927 2.763204 3.428781 1.792328 8 H 3.162957 2.030254 1.100877 2.023263 3.599424 6 7 8 6 H 0.000000 7 H 1.782160 0.000000 8 H 3.979522 3.280479 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4337722 5.8324325 5.0369035 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5925882587 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001108 -0.002732 -0.003566 Rot= 0.999999 -0.000707 0.000555 -0.000730 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127769170 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001492758 0.007419115 0.000427938 2 8 -0.001476405 -0.013931123 -0.000401522 3 6 0.010056208 0.012115852 -0.000117530 4 8 -0.007395959 -0.005891158 0.000122279 5 1 0.000010697 -0.000039057 -0.000005802 6 1 0.000016825 0.000001530 0.000000267 7 1 0.000048203 0.000018416 0.000029653 8 1 0.000233190 0.000306424 -0.000055283 ------------------------------------------------------------------- Cartesian Forces: Max 0.013931123 RMS 0.004963973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011484503 RMS 0.002989135 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 299 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03639 0.09938 0.10494 0.15331 Eigenvalues --- 0.16049 0.16738 0.19298 0.24100 0.27811 Eigenvalues --- 0.33510 0.34703 0.34806 0.35025 0.36799 Eigenvalues --- 0.39649 0.919281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.36611489D-06 EMin= 1.90253597D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00312790 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00001065 RMS(Int)= 0.00000458 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000458 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72283 -0.00000 0.00000 0.00025 0.00025 2.72309 R2 2.06092 -0.00003 0.00000 -0.00013 -0.00013 2.06078 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.06321 -0.00003 0.00000 -0.00013 -0.00013 2.06307 R5 2.56698 -0.00024 0.00000 -0.00076 -0.00076 2.56622 R6 2.25824 0.00009 0.00000 0.00026 0.00026 2.25850 R7 2.08036 -0.00006 0.00000 -0.00013 -0.00013 2.08023 A1 1.93394 0.00004 0.00000 0.00010 0.00010 1.93404 A2 1.85369 -0.00001 0.00000 0.00015 0.00015 1.85384 A3 1.91375 -0.00009 0.00000 -0.00082 -0.00082 1.91293 A4 1.91803 0.00002 0.00000 0.00020 0.00020 1.91823 A5 1.92726 0.00001 0.00000 0.00015 0.00015 1.92741 A6 1.91584 0.00003 0.00000 0.00021 0.00021 1.91605 A7 2.04153 -0.00009 0.00000 0.00026 0.00026 2.04179 A8 2.18526 0.00021 0.00000 0.00054 0.00053 2.18579 A9 1.93479 -0.00026 0.00000 -0.00108 -0.00110 1.93370 A10 2.15612 0.00060 0.00000 -0.00050 -0.00051 2.15561 D1 0.87285 -0.00003 0.00000 -0.00583 -0.00583 0.86701 D2 2.95524 0.00001 0.00000 -0.00545 -0.00545 2.94979 D3 -1.25899 -0.00000 0.00000 -0.00554 -0.00554 -1.26453 D4 -1.08210 0.01148 0.00000 0.00000 0.00000 -1.08210 D5 2.18315 0.00671 0.00000 0.00914 0.00914 2.19228 D6 -3.00287 -0.00530 0.00000 0.01027 0.01027 -2.99259 Item Value Threshold Converged? Maximum Force 0.000368 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.007772 0.001800 NO RMS Displacement 0.003128 0.001200 NO Predicted change in Energy=-3.677970D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052404 -0.060744 0.065791 2 8 0 1.341165 0.145386 0.676586 3 6 0 1.397966 0.082021 2.031904 4 8 0 0.819404 0.811579 2.781163 5 1 0 -0.705340 0.564231 0.539568 6 1 0 0.163130 0.219423 -0.978506 7 1 0 -0.222968 -1.114679 0.138389 8 1 0 2.155536 -0.647217 2.357605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440995 0.000000 3 C 2.386739 1.357987 0.000000 4 O 2.953386 2.268324 1.195148 0.000000 5 H 1.090520 2.093415 2.623640 2.722274 0.000000 6 H 1.086881 2.032874 3.256727 3.862183 1.782606 7 H 1.091732 2.079406 2.764945 3.432385 1.792307 8 H 3.165364 2.029100 1.100810 2.023051 3.599650 6 7 8 6 H 0.000000 7 H 1.782233 0.000000 8 H 3.981255 3.286446 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.4421422 5.8320913 5.0355098 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5933778688 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000301 -0.001386 -0.000077 Rot= 0.999999 0.000647 0.000167 0.001023 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.127772841 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001377314 0.007396418 0.000406053 2 8 -0.001900381 -0.014092965 -0.000579566 3 6 0.011024439 0.012881790 0.000095297 4 8 -0.007740590 -0.006190638 0.000050017 5 1 0.000000532 0.000000237 0.000001067 6 1 0.000000913 0.000000006 0.000000464 7 1 -0.000001163 0.000000445 -0.000000912 8 1 -0.000006436 0.000004707 0.000027580 ------------------------------------------------------------------- Cartesian Forces: Max 0.014092965 RMS 0.005184351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011756099 RMS 0.003057022 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 299 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.67D-06 DEPred=-3.68D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 8.4853D-01 5.0805D-02 Trust test= 9.98D-01 RLast= 1.69D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03658 0.09941 0.10495 0.15318 Eigenvalues --- 0.16051 0.16740 0.19299 0.24103 0.27797 Eigenvalues --- 0.33508 0.34702 0.34805 0.35025 0.36800 Eigenvalues --- 0.39614 0.919281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.37268991D-08 EMin= 1.89990229D-03 Quartic linear search produced a step of -0.00263. Iteration 1 RMS(Cart)= 0.00023143 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72309 0.00000 -0.00000 0.00001 0.00001 2.72309 R2 2.06078 -0.00000 0.00000 -0.00000 -0.00000 2.06078 R3 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06307 -0.00000 0.00000 -0.00001 -0.00001 2.06307 R5 2.56622 -0.00000 0.00000 -0.00002 -0.00001 2.56621 R6 2.25850 -0.00000 -0.00000 0.00000 -0.00000 2.25850 R7 2.08023 0.00000 0.00000 -0.00001 -0.00001 2.08022 A1 1.93404 -0.00000 -0.00000 -0.00001 -0.00001 1.93403 A2 1.85384 -0.00000 -0.00000 -0.00002 -0.00002 1.85382 A3 1.91293 0.00000 0.00000 0.00002 0.00002 1.91295 A4 1.91823 0.00000 -0.00000 -0.00001 -0.00001 1.91823 A5 1.92741 -0.00000 -0.00000 0.00001 0.00001 1.92742 A6 1.91605 -0.00000 -0.00000 0.00000 -0.00000 1.91605 A7 2.04179 -0.00001 -0.00000 -0.00004 -0.00004 2.04175 A8 2.18579 0.00014 -0.00000 0.00003 0.00003 2.18582 A9 1.93370 -0.00017 0.00000 0.00018 0.00018 1.93388 A10 2.15561 0.00067 0.00000 -0.00021 -0.00021 2.15540 D1 0.86701 -0.00000 0.00002 -0.00040 -0.00038 0.86663 D2 2.94979 -0.00000 0.00001 -0.00042 -0.00041 2.94939 D3 -1.26453 -0.00000 0.00001 -0.00042 -0.00040 -1.26493 D4 -1.08210 0.01176 -0.00000 0.00000 -0.00000 -1.08210 D5 2.19228 0.00653 -0.00002 -0.00000 -0.00003 2.19226 D6 -2.99259 -0.00580 -0.00003 -0.00003 -0.00006 -2.99265 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000451 0.001800 YES RMS Displacement 0.000231 0.001200 YES Predicted change in Energy=-4.346806D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.441 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.358 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1951 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1008 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8123 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2171 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6026 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9066 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4325 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7817 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9859 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.2366 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.7928 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5075 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 49.6763 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 169.0106 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -72.4523 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -62.0 -DE/DX = 0.0118 ! ! D5 D(1,2,3,8) 125.6085 -DE/DX = 0.0065 ! ! D6 D(2,3,4,8) -171.4629 -DE/DX = -0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405644 RMS(Int)= 0.00217460 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217455 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217455 Iteration 1 RMS(Cart)= 0.00144838 RMS(Int)= 0.00077662 Iteration 2 RMS(Cart)= 0.00051725 RMS(Int)= 0.00086118 Iteration 3 RMS(Cart)= 0.00018475 RMS(Int)= 0.00092640 Iteration 4 RMS(Cart)= 0.00006599 RMS(Int)= 0.00095312 Iteration 5 RMS(Cart)= 0.00002357 RMS(Int)= 0.00096305 Iteration 6 RMS(Cart)= 0.00000842 RMS(Int)= 0.00096664 Iteration 7 RMS(Cart)= 0.00000301 RMS(Int)= 0.00096793 Iteration 8 RMS(Cart)= 0.00000107 RMS(Int)= 0.00096839 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.052384 -0.060080 0.066286 2 8 0 1.342381 0.142244 0.675754 3 6 0 1.399759 0.081902 2.031178 4 8 0 0.811485 0.804813 2.779320 5 1 0 -0.702556 0.568852 0.539305 6 1 0 0.163486 0.217521 -0.978658 7 1 0 -0.227089 -1.112768 0.141224 8 1 0 2.161446 -0.642485 2.358091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.440999 0.000000 3 C 2.386709 1.357979 0.000000 4 O 2.947004 2.268445 1.195151 0.000000 5 H 1.090521 2.093413 2.623458 2.713976 0.000000 6 H 1.086882 2.032864 3.256666 3.858395 1.782603 7 H 1.091729 2.079426 2.765103 3.422763 1.792312 8 H 3.168550 2.029022 1.100807 2.023488 3.602475 6 7 8 6 H 0.000000 7 H 1.782232 0.000000 8 H 3.983133 3.292532 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3357966 5.8524498 5.0404180 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6187815480 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001083 -0.002723 -0.003521 Rot= 0.999999 -0.000716 0.000549 -0.000732 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128091253 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001457537 0.007569048 0.000403382 2 8 -0.001580491 -0.014253063 -0.000353393 3 6 0.010223217 0.012481366 -0.000154156 4 8 -0.007487459 -0.006082129 0.000135539 5 1 0.000010981 -0.000039730 -0.000005707 6 1 0.000017679 0.000001095 0.000000311 7 1 0.000046817 0.000017943 0.000030028 8 1 0.000226794 0.000305471 -0.000056005 ------------------------------------------------------------------- Cartesian Forces: Max 0.014253063 RMS 0.005078134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011701551 RMS 0.003045782 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 300 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03657 0.09941 0.10495 0.15329 Eigenvalues --- 0.16051 0.16740 0.19299 0.24102 0.27796 Eigenvalues --- 0.33507 0.34702 0.34805 0.35025 0.36800 Eigenvalues --- 0.39615 0.919281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-7.16298522D-06 EMin= 1.89996373D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00303438 RMS(Int)= 0.00001024 Iteration 2 RMS(Cart)= 0.00001016 RMS(Int)= 0.00000443 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000443 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72309 -0.00000 0.00000 0.00025 0.00025 2.72334 R2 2.06079 -0.00003 0.00000 -0.00014 -0.00014 2.06065 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05391 R4 2.06307 -0.00003 0.00000 -0.00013 -0.00013 2.06294 R5 2.56621 -0.00025 0.00000 -0.00077 -0.00077 2.56544 R6 2.25851 0.00009 0.00000 0.00026 0.00026 2.25877 R7 2.08022 -0.00006 0.00000 -0.00013 -0.00013 2.08010 A1 1.93403 0.00004 0.00000 0.00010 0.00010 1.93413 A2 1.85382 -0.00001 0.00000 0.00014 0.00014 1.85395 A3 1.91295 -0.00009 0.00000 -0.00080 -0.00080 1.91215 A4 1.91823 0.00002 0.00000 0.00022 0.00022 1.91844 A5 1.92742 0.00001 0.00000 0.00014 0.00014 1.92756 A6 1.91605 0.00003 0.00000 0.00021 0.00021 1.91626 A7 2.04175 -0.00010 0.00000 0.00022 0.00022 2.04197 A8 2.18600 0.00021 0.00000 0.00054 0.00052 2.18653 A9 1.93360 -0.00027 0.00000 -0.00107 -0.00108 1.93251 A10 2.15642 0.00062 0.00000 -0.00049 -0.00051 2.15591 D1 0.86663 -0.00003 0.00000 -0.00561 -0.00561 0.86102 D2 2.94939 0.00001 0.00000 -0.00522 -0.00522 2.94417 D3 -1.26493 -0.00000 0.00000 -0.00531 -0.00531 -1.27025 D4 -1.06465 0.01170 0.00000 0.00000 0.00000 -1.06465 D5 2.20195 0.00683 0.00000 0.00899 0.00899 2.21094 D6 -3.00126 -0.00541 0.00000 0.01011 0.01011 -2.99114 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000126 0.000300 YES Maximum Displacement 0.007565 0.001800 NO RMS Displacement 0.003035 0.001200 NO Predicted change in Energy=-3.576745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051979 -0.060399 0.065948 2 8 0 1.342213 0.138241 0.676437 3 6 0 1.398234 0.080324 2.031615 4 8 0 0.812244 0.806666 2.778446 5 1 0 -0.702233 0.568020 0.540641 6 1 0 0.163703 0.219895 -0.978208 7 1 0 -0.228345 -1.112977 0.138197 8 1 0 2.163502 -0.639769 2.359424 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441131 0.000000 3 C 2.386640 1.357572 0.000000 4 O 2.947448 2.268502 1.195288 0.000000 5 H 1.090449 2.093540 2.621605 2.712630 0.000000 6 H 1.086880 2.033078 3.256161 3.857118 1.782677 7 H 1.091660 2.078919 2.766723 3.426189 1.792284 8 H 3.170841 2.027871 1.100740 2.023278 3.602661 6 7 8 6 H 0.000000 7 H 1.782304 0.000000 8 H 3.984722 3.298289 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.3434719 5.8522609 5.0391582 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6201458077 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000295 -0.001347 -0.000086 Rot= 0.999999 0.000621 0.000164 0.000993 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128094823 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001342657 0.007542630 0.000379730 2 8 -0.001999011 -0.014412256 -0.000533946 3 6 0.011170410 0.013244037 0.000059925 4 8 -0.007822424 -0.006379705 0.000065540 5 1 0.000000586 0.000000205 0.000001117 6 1 0.000000698 -0.000000072 0.000000412 7 1 -0.000001123 0.000000259 -0.000000644 8 1 -0.000006479 0.000004902 0.000027867 ------------------------------------------------------------------- Cartesian Forces: Max 0.014412256 RMS 0.005295103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011965640 RMS 0.003111800 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 300 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.57D-06 DEPred=-3.58D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.65D-02 DXNew= 8.4853D-01 4.9588D-02 Trust test= 9.98D-01 RLast= 1.65D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03673 0.09944 0.10495 0.15317 Eigenvalues --- 0.16053 0.16742 0.19300 0.24104 0.27783 Eigenvalues --- 0.33505 0.34702 0.34805 0.35025 0.36801 Eigenvalues --- 0.39585 0.919301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.36055124D-08 EMin= 1.89850826D-03 Quartic linear search produced a step of -0.00268. Iteration 1 RMS(Cart)= 0.00019661 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72334 0.00000 -0.00000 0.00001 0.00001 2.72335 R2 2.06065 -0.00000 0.00000 -0.00000 -0.00000 2.06065 R3 2.05391 -0.00000 0.00000 0.00000 0.00000 2.05391 R4 2.06294 0.00000 0.00000 -0.00000 -0.00000 2.06293 R5 2.56544 -0.00000 0.00000 -0.00001 -0.00001 2.56543 R6 2.25877 -0.00000 -0.00000 -0.00000 -0.00000 2.25877 R7 2.08010 0.00000 0.00000 -0.00001 -0.00001 2.08009 A1 1.93413 -0.00000 -0.00000 -0.00001 -0.00001 1.93412 A2 1.85395 -0.00000 -0.00000 -0.00001 -0.00001 1.85394 A3 1.91215 0.00000 0.00000 0.00002 0.00002 1.91217 A4 1.91844 0.00000 -0.00000 -0.00000 -0.00000 1.91844 A5 1.92756 -0.00000 -0.00000 0.00001 0.00001 1.92757 A6 1.91626 -0.00000 -0.00000 0.00000 0.00000 1.91626 A7 2.04197 -0.00001 -0.00000 -0.00004 -0.00004 2.04194 A8 2.18653 0.00014 -0.00000 0.00003 0.00003 2.18656 A9 1.93251 -0.00018 0.00000 0.00018 0.00018 1.93270 A10 2.15591 0.00069 0.00000 -0.00021 -0.00021 2.15570 D1 0.86102 -0.00000 0.00002 -0.00033 -0.00031 0.86071 D2 2.94417 -0.00000 0.00001 -0.00035 -0.00033 2.94384 D3 -1.27025 -0.00000 0.00001 -0.00034 -0.00033 -1.27058 D4 -1.06465 0.01197 -0.00000 0.00000 -0.00000 -1.06465 D5 2.21094 0.00665 -0.00002 0.00000 -0.00002 2.21091 D6 -2.99114 -0.00590 -0.00003 -0.00003 -0.00006 -2.99120 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-4.537329D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4411 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0917 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3576 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1953 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8173 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2238 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5583 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9186 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4411 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.7936 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9964 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.2788 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.7249 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5246 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 49.333 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 168.6885 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -72.7798 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -61.0 -DE/DX = 0.012 ! ! D5 D(1,2,3,8) 126.6773 -DE/DX = 0.0066 ! ! D6 D(2,3,4,8) -171.3799 -DE/DX = -0.0059 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405382 RMS(Int)= 0.00217496 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217492 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217492 Iteration 1 RMS(Cart)= 0.00144792 RMS(Int)= 0.00077701 Iteration 2 RMS(Cart)= 0.00051726 RMS(Int)= 0.00086163 Iteration 3 RMS(Cart)= 0.00018482 RMS(Int)= 0.00092692 Iteration 4 RMS(Cart)= 0.00006604 RMS(Int)= 0.00095367 Iteration 5 RMS(Cart)= 0.00002360 RMS(Int)= 0.00096361 Iteration 6 RMS(Cart)= 0.00000843 RMS(Int)= 0.00096722 Iteration 7 RMS(Cart)= 0.00000301 RMS(Int)= 0.00096851 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00096897 Iteration 9 RMS(Cart)= 0.00000038 RMS(Int)= 0.00096914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051962 -0.059727 0.066436 2 8 0 1.343394 0.135117 0.675625 3 6 0 1.400007 0.080212 2.030898 4 8 0 0.804381 0.799791 2.776656 5 1 0 -0.699432 0.572667 0.540317 6 1 0 0.164080 0.217937 -0.978381 7 1 0 -0.232469 -1.111034 0.141079 8 1 0 2.169373 -0.634963 2.359871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441136 0.000000 3 C 2.386612 1.357565 0.000000 4 O 2.941123 2.268625 1.195291 0.000000 5 H 1.090449 2.093537 2.621448 2.704488 0.000000 6 H 1.086881 2.033070 3.256108 3.853420 1.782675 7 H 1.091659 2.078936 2.766850 3.416515 1.792287 8 H 3.173983 2.027794 1.100737 2.023718 3.605439 6 7 8 6 H 0.000000 7 H 1.782304 0.000000 8 H 3.986548 3.304320 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2394619 5.8725359 5.0439998 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6454064869 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.39D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001057 -0.002696 -0.003475 Rot= 0.999999 -0.000734 0.000543 -0.000743 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128418860 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001419326 0.007707099 0.000378663 2 8 -0.001681791 -0.014555613 -0.000303366 3 6 0.010370390 0.012833281 -0.000192831 4 8 -0.007564818 -0.006267214 0.000149620 5 1 0.000011049 -0.000040365 -0.000005709 6 1 0.000018965 0.000000780 0.000000466 7 1 0.000045102 0.000017780 0.000030045 8 1 0.000220430 0.000304252 -0.000056886 ------------------------------------------------------------------- Cartesian Forces: Max 0.014555613 RMS 0.005185298 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011901918 RMS 0.003098111 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 301 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03672 0.09944 0.10496 0.15327 Eigenvalues --- 0.16054 0.16742 0.19300 0.24103 0.27782 Eigenvalues --- 0.33505 0.34702 0.34805 0.35025 0.36801 Eigenvalues --- 0.39586 0.919301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.96068312D-06 EMin= 1.89857120D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00293453 RMS(Int)= 0.00000984 Iteration 2 RMS(Cart)= 0.00000966 RMS(Int)= 0.00000428 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000428 Iteration 1 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72335 -0.00001 0.00000 0.00025 0.00025 2.72360 R2 2.06065 -0.00003 0.00000 -0.00014 -0.00014 2.06051 R3 2.05391 0.00000 0.00000 -0.00000 -0.00000 2.05390 R4 2.06294 -0.00003 0.00000 -0.00013 -0.00013 2.06281 R5 2.56543 -0.00025 0.00000 -0.00078 -0.00078 2.56465 R6 2.25877 0.00009 0.00000 0.00026 0.00026 2.25903 R7 2.08009 -0.00006 0.00000 -0.00012 -0.00012 2.07997 A1 1.93412 0.00004 0.00000 0.00009 0.00009 1.93421 A2 1.85394 -0.00001 0.00000 0.00012 0.00012 1.85406 A3 1.91217 -0.00009 0.00000 -0.00078 -0.00078 1.91140 A4 1.91844 0.00002 0.00000 0.00023 0.00023 1.91867 A5 1.92757 0.00001 0.00000 0.00013 0.00013 1.92769 A6 1.91626 0.00003 0.00000 0.00021 0.00021 1.91647 A7 2.04194 -0.00010 0.00000 0.00018 0.00018 2.04212 A8 2.18674 0.00021 0.00000 0.00053 0.00052 2.18726 A9 1.93241 -0.00027 0.00000 -0.00106 -0.00107 1.93134 A10 2.15672 0.00063 0.00000 -0.00049 -0.00050 2.15622 D1 0.86071 -0.00003 0.00000 -0.00536 -0.00536 0.85535 D2 2.94384 0.00001 0.00000 -0.00496 -0.00496 2.93887 D3 -1.27058 -0.00000 0.00000 -0.00506 -0.00506 -1.27563 D4 -1.04720 0.01190 0.00000 0.00000 0.00000 -1.04720 D5 2.22061 0.00694 0.00000 0.00884 0.00884 2.22945 D6 -2.99980 -0.00551 0.00000 0.00995 0.00995 -2.98985 Item Value Threshold Converged? Maximum Force 0.000360 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.007339 0.001800 NO RMS Displacement 0.002935 0.001200 NO Predicted change in Energy=-3.475969D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051572 -0.060026 0.066121 2 8 0 1.343218 0.131234 0.676302 3 6 0 1.398510 0.078632 2.031308 4 8 0 0.805075 0.801530 2.775822 5 1 0 -0.699102 0.571901 0.541596 6 1 0 0.164338 0.220192 -0.977942 7 1 0 -0.233717 -1.111209 0.138207 8 1 0 2.171403 -0.632254 2.361088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441266 0.000000 3 C 2.386509 1.357153 0.000000 4 O 2.941518 2.268674 1.195428 0.000000 5 H 1.090376 2.093658 2.619643 2.703155 0.000000 6 H 1.086879 2.033272 3.255580 3.852174 1.782757 7 H 1.091592 2.078445 2.768342 3.419748 1.792251 8 H 3.176162 2.026649 1.100672 2.023510 3.605599 6 7 8 6 H 0.000000 7 H 1.782376 0.000000 8 H 3.987994 3.309864 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.2464677 5.8724959 5.0428702 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6473230435 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000289 -0.001304 -0.000093 Rot= 0.999999 0.000592 0.000162 0.000960 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128422329 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001305355 0.007677072 0.000353411 2 8 -0.002094320 -0.014712280 -0.000486349 3 6 0.011296187 0.013592545 0.000022468 4 8 -0.007890062 -0.006562830 0.000081821 5 1 0.000000490 0.000000195 0.000001057 6 1 0.000000883 -0.000000022 0.000000459 7 1 -0.000001313 0.000000352 -0.000000710 8 1 -0.000006510 0.000004966 0.000027844 ------------------------------------------------------------------- Cartesian Forces: Max 0.014712280 RMS 0.005398816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012158529 RMS 0.003162260 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 301 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.47D-06 DEPred=-3.48D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8301D-02 Trust test= 9.98D-01 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03688 0.09947 0.10496 0.15315 Eigenvalues --- 0.16055 0.16744 0.19301 0.24106 0.27771 Eigenvalues --- 0.33503 0.34702 0.34805 0.35026 0.36802 Eigenvalues --- 0.39555 0.919311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.35033628D-08 EMin= 1.89739311D-03 Quartic linear search produced a step of -0.00274. Iteration 1 RMS(Cart)= 0.00018706 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72360 0.00000 -0.00000 0.00001 0.00001 2.72361 R2 2.06051 -0.00000 0.00000 -0.00000 -0.00000 2.06051 R3 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.06281 0.00000 0.00000 -0.00000 -0.00000 2.06280 R5 2.56465 -0.00000 0.00000 -0.00001 -0.00001 2.56464 R6 2.25903 -0.00000 -0.00000 -0.00000 -0.00000 2.25903 R7 2.07997 0.00000 0.00000 -0.00001 -0.00001 2.07996 A1 1.93421 -0.00000 -0.00000 -0.00001 -0.00001 1.93420 A2 1.85406 -0.00000 -0.00000 -0.00002 -0.00002 1.85405 A3 1.91140 0.00000 0.00000 0.00002 0.00002 1.91142 A4 1.91867 0.00000 -0.00000 -0.00000 -0.00000 1.91866 A5 1.92769 -0.00000 -0.00000 0.00001 0.00001 1.92770 A6 1.91647 -0.00000 -0.00000 0.00000 0.00000 1.91647 A7 2.04212 -0.00001 -0.00000 -0.00003 -0.00003 2.04208 A8 2.18726 0.00014 -0.00000 0.00003 0.00003 2.18729 A9 1.93134 -0.00018 0.00000 0.00018 0.00018 1.93153 A10 2.15622 0.00071 0.00000 -0.00021 -0.00021 2.15601 D1 0.85535 0.00000 0.00001 -0.00031 -0.00029 0.85506 D2 2.93887 -0.00000 0.00001 -0.00033 -0.00031 2.93856 D3 -1.27563 -0.00000 0.00001 -0.00033 -0.00031 -1.27595 D4 -1.04720 0.01216 -0.00000 0.00000 -0.00000 -1.04720 D5 2.22945 0.00676 -0.00002 0.00000 -0.00002 2.22943 D6 -2.98985 -0.00599 -0.00003 -0.00003 -0.00005 -2.98991 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000388 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.659952D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4413 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0904 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3572 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1954 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8218 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2299 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5149 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9315 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4488 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8054 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0047 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.3208 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.6577 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5423 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 49.0079 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 168.3851 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -73.0884 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -60.0 -DE/DX = 0.0122 ! ! D5 D(1,2,3,8) 127.738 -DE/DX = 0.0068 ! ! D6 D(2,3,4,8) -171.306 -DE/DX = -0.006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00405121 RMS(Int)= 0.00217534 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217529 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217529 Iteration 1 RMS(Cart)= 0.00144748 RMS(Int)= 0.00077741 Iteration 2 RMS(Cart)= 0.00051728 RMS(Int)= 0.00086208 Iteration 3 RMS(Cart)= 0.00018488 RMS(Int)= 0.00092744 Iteration 4 RMS(Cart)= 0.00006608 RMS(Int)= 0.00095423 Iteration 5 RMS(Cart)= 0.00002362 RMS(Int)= 0.00096419 Iteration 6 RMS(Cart)= 0.00000844 RMS(Int)= 0.00096780 Iteration 7 RMS(Cart)= 0.00000302 RMS(Int)= 0.00096910 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00096956 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00096973 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051558 -0.059354 0.066603 2 8 0 1.344366 0.128108 0.675510 3 6 0 1.400263 0.078531 2.030599 4 8 0 0.797284 0.794576 2.774071 5 1 0 -0.696287 0.576552 0.541232 6 1 0 0.164735 0.218206 -0.978126 7 1 0 -0.237843 -1.109242 0.141105 8 1 0 2.177221 -0.627378 2.361506 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441270 0.000000 3 C 2.386482 1.357147 0.000000 4 O 2.935249 2.268796 1.195431 0.000000 5 H 1.090377 2.093656 2.619496 2.695155 0.000000 6 H 1.086879 2.033263 3.255528 3.848545 1.782756 7 H 1.091590 2.078463 2.768462 3.410062 1.792254 8 H 3.179256 2.026571 1.100669 2.023954 3.608309 6 7 8 6 H 0.000000 7 H 1.782376 0.000000 8 H 3.989768 3.315857 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1447515 5.8926876 5.0476491 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6724673637 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001033 -0.002680 -0.003429 Rot= 0.999999 -0.000746 0.000537 -0.000748 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128751541 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001377889 0.007834457 0.000352400 2 8 -0.001780706 -0.014838716 -0.000252057 3 6 0.010497558 0.013170916 -0.000232426 4 8 -0.007627676 -0.006446480 0.000164376 5 1 0.000011166 -0.000040999 -0.000005620 6 1 0.000020017 0.000000373 0.000000553 7 1 0.000043427 0.000017472 0.000030273 8 1 0.000214103 0.000302978 -0.000057499 ------------------------------------------------------------------- Cartesian Forces: Max 0.014838716 RMS 0.005285440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012085573 RMS 0.003146110 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 302 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03687 0.09947 0.10496 0.15326 Eigenvalues --- 0.16056 0.16744 0.19301 0.24105 0.27770 Eigenvalues --- 0.33503 0.34702 0.34805 0.35026 0.36802 Eigenvalues --- 0.39556 0.919311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.75932310D-06 EMin= 1.89745739D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00281693 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00000911 RMS(Int)= 0.00000414 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000414 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72361 -0.00001 0.00000 0.00024 0.00024 2.72385 R2 2.06051 -0.00003 0.00000 -0.00014 -0.00014 2.06037 R3 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05390 R4 2.06281 -0.00003 0.00000 -0.00012 -0.00012 2.06268 R5 2.56464 -0.00025 0.00000 -0.00078 -0.00078 2.56385 R6 2.25904 0.00009 0.00000 0.00026 0.00026 2.25929 R7 2.07996 -0.00006 0.00000 -0.00012 -0.00012 2.07984 A1 1.93420 0.00004 0.00000 0.00008 0.00008 1.93428 A2 1.85404 -0.00001 0.00000 0.00011 0.00011 1.85416 A3 1.91142 -0.00008 0.00000 -0.00076 -0.00076 1.91066 A4 1.91866 0.00003 0.00000 0.00025 0.00025 1.91891 A5 1.92770 0.00000 0.00000 0.00011 0.00011 1.92781 A6 1.91647 0.00003 0.00000 0.00020 0.00020 1.91667 A7 2.04208 -0.00010 0.00000 0.00014 0.00014 2.04222 A8 2.18748 0.00021 0.00000 0.00052 0.00051 2.18798 A9 1.93124 -0.00027 0.00000 -0.00104 -0.00106 1.93018 A10 2.15704 0.00065 0.00000 -0.00049 -0.00050 2.15654 D1 0.85506 -0.00003 0.00000 -0.00505 -0.00505 0.85001 D2 2.93856 0.00001 0.00000 -0.00464 -0.00464 2.93392 D3 -1.27595 -0.00000 0.00000 -0.00473 -0.00473 -1.28068 D4 -1.02974 0.01209 0.00000 0.00000 0.00000 -1.02974 D5 2.23913 0.00704 0.00000 0.00869 0.00869 2.24782 D6 -2.99851 -0.00560 0.00000 0.00979 0.00979 -2.98872 Item Value Threshold Converged? Maximum Force 0.000355 0.000450 YES RMS Force 0.000124 0.000300 YES Maximum Displacement 0.007065 0.001800 NO RMS Displacement 0.002817 0.001200 NO Predicted change in Energy=-3.375758D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051184 -0.059624 0.066308 2 8 0 1.344178 0.124370 0.676180 3 6 0 1.398794 0.076944 2.030983 4 8 0 0.797897 0.796162 2.773296 5 1 0 -0.695949 0.575880 0.542425 6 1 0 0.165037 0.220309 -0.977711 7 1 0 -0.239087 -1.109371 0.138423 8 1 0 2.179242 -0.624671 2.362595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441399 0.000000 3 C 2.386347 1.356732 0.000000 4 O 2.935598 2.268837 1.195567 0.000000 5 H 1.090303 2.093770 2.617764 2.693861 0.000000 6 H 1.086876 2.033453 3.254988 3.847359 1.782847 7 H 1.091525 2.077986 2.769798 3.413055 1.792209 8 H 3.181327 2.025435 1.100604 2.023748 3.608472 6 7 8 6 H 0.000000 7 H 1.782448 0.000000 8 H 3.991072 3.321173 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.1511239 5.8927881 5.0466430 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6748876699 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000285 -0.001247 -0.000100 Rot= 0.999999 0.000554 0.000159 0.000918 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.128754909 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001265630 0.007800030 0.000326912 2 8 -0.002185955 -0.014992812 -0.000437271 3 6 0.011401585 0.013926774 -0.000016541 4 8 -0.007943443 -0.006739844 0.000098717 5 1 0.000000302 0.000000199 0.000000930 6 1 0.000001290 0.000000095 0.000000567 7 1 -0.000001628 0.000000598 -0.000000945 8 1 -0.000006521 0.000004959 0.000027631 ------------------------------------------------------------------- Cartesian Forces: Max 0.014992812 RMS 0.005495411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012334752 RMS 0.003208399 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 302 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.37D-06 DEPred=-3.38D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-02 DXNew= 8.4853D-01 4.6839D-02 Trust test= 9.98D-01 RLast= 1.56D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03704 0.09950 0.10497 0.15314 Eigenvalues --- 0.16057 0.16746 0.19304 0.24107 0.27760 Eigenvalues --- 0.33500 0.34701 0.34805 0.35026 0.36802 Eigenvalues --- 0.39521 0.919321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.33540147D-08 EMin= 1.89617204D-03 Quartic linear search produced a step of -0.00278. Iteration 1 RMS(Cart)= 0.00018696 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72385 0.00000 -0.00000 0.00001 0.00001 2.72386 R2 2.06037 0.00000 0.00000 -0.00000 -0.00000 2.06037 R3 2.05390 -0.00000 0.00000 0.00000 0.00000 2.05390 R4 2.06268 -0.00000 0.00000 -0.00001 -0.00001 2.06268 R5 2.56385 -0.00000 0.00000 -0.00002 -0.00001 2.56384 R6 2.25929 -0.00000 -0.00000 -0.00000 -0.00000 2.25929 R7 2.07984 0.00000 0.00000 -0.00001 -0.00001 2.07983 A1 1.93428 -0.00000 -0.00000 -0.00001 -0.00001 1.93427 A2 1.85416 -0.00000 -0.00000 -0.00002 -0.00002 1.85413 A3 1.91066 0.00000 0.00000 0.00002 0.00003 1.91069 A4 1.91891 0.00000 -0.00000 -0.00000 -0.00001 1.91890 A5 1.92781 -0.00000 -0.00000 0.00001 0.00001 1.92782 A6 1.91667 -0.00000 -0.00000 0.00000 0.00000 1.91667 A7 2.04222 -0.00001 -0.00000 -0.00003 -0.00003 2.04219 A8 2.18798 0.00014 -0.00000 0.00003 0.00003 2.18801 A9 1.93018 -0.00019 0.00000 0.00018 0.00018 1.93037 A10 2.15654 0.00073 0.00000 -0.00021 -0.00021 2.15633 D1 0.85001 0.00000 0.00001 -0.00031 -0.00029 0.84972 D2 2.93392 -0.00000 0.00001 -0.00033 -0.00032 2.93361 D3 -1.28068 -0.00000 0.00001 -0.00033 -0.00031 -1.28099 D4 -1.02974 0.01233 -0.00000 0.00000 -0.00000 -1.02974 D5 2.24782 0.00686 -0.00002 0.00000 -0.00002 2.24780 D6 -2.98872 -0.00608 -0.00003 -0.00003 -0.00005 -2.98878 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-4.765642D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4414 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0903 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3567 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1956 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1006 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.826 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2353 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4729 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9454 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4555 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8171 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0108 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.3623 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.5913 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5605 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 48.702 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 168.1014 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -73.3774 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -59.0 -DE/DX = 0.0123 ! ! D5 D(1,2,3,8) 128.7905 -DE/DX = 0.0069 ! ! D6 D(2,3,4,8) -171.2412 -DE/DX = -0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404863 RMS(Int)= 0.00217571 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217567 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217567 Iteration 1 RMS(Cart)= 0.00144704 RMS(Int)= 0.00077781 Iteration 2 RMS(Cart)= 0.00051730 RMS(Int)= 0.00086254 Iteration 3 RMS(Cart)= 0.00018496 RMS(Int)= 0.00092796 Iteration 4 RMS(Cart)= 0.00006613 RMS(Int)= 0.00095479 Iteration 5 RMS(Cart)= 0.00002365 RMS(Int)= 0.00096477 Iteration 6 RMS(Cart)= 0.00000846 RMS(Int)= 0.00096839 Iteration 7 RMS(Cart)= 0.00000302 RMS(Int)= 0.00096969 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00097016 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097032 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.051172 -0.058955 0.066787 2 8 0 1.345295 0.121237 0.675408 3 6 0 1.400527 0.076858 2.030283 4 8 0 0.790183 0.789141 2.771578 5 1 0 -0.693119 0.580528 0.542029 6 1 0 0.165452 0.218302 -0.977900 7 1 0 -0.243213 -1.107384 0.141326 8 1 0 2.185000 -0.619728 2.362989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441403 0.000000 3 C 2.386319 1.356726 0.000000 4 O 2.929385 2.268959 1.195569 0.000000 5 H 1.090304 2.093769 2.617621 2.686000 0.000000 6 H 1.086877 2.033440 3.254932 3.843791 1.782845 7 H 1.091523 2.078007 2.769923 3.403372 1.792212 8 H 3.184373 2.025355 1.100601 2.024197 3.611105 6 7 8 6 H 0.000000 7 H 1.782447 0.000000 8 H 3.992794 3.327134 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.0516660 5.9128932 5.0513613 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6999245869 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.38D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.001009 -0.002667 -0.003383 Rot= 0.999999 -0.000755 0.000531 -0.000750 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129088846 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001333775 0.007950729 0.000325239 2 8 -0.001876385 -0.015102054 -0.000199891 3 6 0.010604557 0.013493883 -0.000272781 4 8 -0.007676173 -0.006619608 0.000179662 5 1 0.000011271 -0.000041621 -0.000005481 6 1 0.000020989 -0.000000070 0.000000611 7 1 0.000041704 0.000017130 0.000030578 8 1 0.000207811 0.000301612 -0.000057936 ------------------------------------------------------------------- Cartesian Forces: Max 0.015102054 RMS 0.005378450 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012252525 RMS 0.003189779 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 303 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03703 0.09950 0.10497 0.15325 Eigenvalues --- 0.16058 0.16746 0.19304 0.24106 0.27759 Eigenvalues --- 0.33500 0.34701 0.34805 0.35026 0.36802 Eigenvalues --- 0.39521 0.919321000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.55973507D-06 EMin= 1.89623787D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00269860 RMS(Int)= 0.00000904 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000400 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000400 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72386 -0.00001 0.00000 0.00024 0.00024 2.72410 R2 2.06038 -0.00003 0.00000 -0.00014 -0.00014 2.06024 R3 2.05390 0.00000 0.00000 -0.00001 -0.00001 2.05389 R4 2.06268 -0.00003 0.00000 -0.00012 -0.00012 2.06256 R5 2.56384 -0.00026 0.00000 -0.00079 -0.00079 2.56305 R6 2.25930 0.00009 0.00000 0.00025 0.00025 2.25955 R7 2.07983 -0.00006 0.00000 -0.00012 -0.00012 2.07972 A1 1.93427 0.00004 0.00000 0.00008 0.00008 1.93435 A2 1.85413 -0.00001 0.00000 0.00009 0.00009 1.85423 A3 1.91069 -0.00008 0.00000 -0.00073 -0.00073 1.90996 A4 1.91890 0.00003 0.00000 0.00026 0.00026 1.91917 A5 1.92782 0.00000 0.00000 0.00009 0.00009 1.92791 A6 1.91667 0.00003 0.00000 0.00020 0.00020 1.91687 A7 2.04219 -0.00010 0.00000 0.00010 0.00010 2.04229 A8 2.18820 0.00021 0.00000 0.00051 0.00050 2.18870 A9 1.93008 -0.00028 0.00000 -0.00103 -0.00104 1.92904 A10 2.15737 0.00067 0.00000 -0.00049 -0.00050 2.15687 D1 0.84972 -0.00003 0.00000 -0.00471 -0.00471 0.84501 D2 2.93361 0.00001 0.00000 -0.00430 -0.00430 2.92931 D3 -1.28099 -0.00000 0.00000 -0.00439 -0.00439 -1.28538 D4 -1.01229 0.01225 0.00000 0.00000 0.00000 -1.01229 D5 2.25751 0.00713 0.00000 0.00854 0.00854 2.26605 D6 -2.99738 -0.00569 0.00000 0.00963 0.00963 -2.98775 Item Value Threshold Converged? Maximum Force 0.000351 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.006779 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-3.276444D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050813 -0.059194 0.066512 2 8 0 1.345097 0.117650 0.676071 3 6 0 1.399087 0.075263 2.030641 4 8 0 0.790712 0.790562 2.770867 5 1 0 -0.692775 0.579957 0.543129 6 1 0 0.165802 0.220246 -0.977511 7 1 0 -0.244457 -1.107465 0.138843 8 1 0 2.187019 -0.617019 2.363948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441530 0.000000 3 C 2.386153 1.356308 0.000000 4 O 2.929688 2.268992 1.195704 0.000000 5 H 1.090230 2.093878 2.615970 2.684754 0.000000 6 H 1.086874 2.033617 3.254381 3.842670 1.782945 7 H 1.091461 2.077547 2.771098 3.406117 1.792157 8 H 3.186339 2.024229 1.100538 2.023992 3.611281 6 7 8 6 H 0.000000 7 H 1.782519 0.000000 8 H 3.993956 3.332222 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 23.0574238 5.9131328 5.0504762 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7028343518 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000281 -0.001187 -0.000107 Rot= 0.999999 0.000513 0.000157 0.000875 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129092115 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001223448 0.007912354 0.000299367 2 8 -0.002274013 -0.015253820 -0.000387320 3 6 0.011486476 0.014246201 -0.000056164 4 8 -0.007982352 -0.006910760 0.000116064 5 1 0.000000212 0.000000191 0.000000870 6 1 0.000001453 0.000000131 0.000000606 7 1 -0.000001811 0.000000675 -0.000000958 8 1 -0.000006517 0.000005027 0.000027534 ------------------------------------------------------------------- Cartesian Forces: Max 0.015253820 RMS 0.005584873 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012494339 RMS 0.003250222 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 303 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.27D-06 DEPred=-3.28D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.51D-02 DXNew= 8.4853D-01 4.5352D-02 Trust test= 9.98D-01 RLast= 1.51D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03719 0.09953 0.10498 0.15313 Eigenvalues --- 0.16059 0.16747 0.19306 0.24108 0.27750 Eigenvalues --- 0.33498 0.34701 0.34805 0.35026 0.36801 Eigenvalues --- 0.39486 0.919331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.31253297D-08 EMin= 1.89546726D-03 Quartic linear search produced a step of -0.00281. Iteration 1 RMS(Cart)= 0.00016688 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72410 0.00000 -0.00000 0.00001 0.00001 2.72410 R2 2.06024 0.00000 0.00000 -0.00000 -0.00000 2.06024 R3 2.05389 -0.00000 0.00000 0.00000 0.00000 2.05389 R4 2.06256 -0.00000 0.00000 -0.00001 -0.00000 2.06256 R5 2.56305 -0.00000 0.00000 -0.00001 -0.00001 2.56304 R6 2.25955 -0.00000 -0.00000 -0.00000 -0.00000 2.25955 R7 2.07972 0.00000 0.00000 -0.00001 -0.00001 2.07971 A1 1.93435 -0.00000 -0.00000 -0.00001 -0.00001 1.93434 A2 1.85423 -0.00000 -0.00000 -0.00002 -0.00002 1.85420 A3 1.90996 0.00000 0.00000 0.00002 0.00003 1.90998 A4 1.91917 0.00000 -0.00000 -0.00000 -0.00000 1.91916 A5 1.92791 -0.00000 -0.00000 0.00001 0.00000 1.92792 A6 1.91687 -0.00000 -0.00000 0.00000 0.00000 1.91687 A7 2.04229 -0.00001 -0.00000 -0.00003 -0.00003 2.04226 A8 2.18870 0.00014 -0.00000 0.00003 0.00003 2.18873 A9 1.92904 -0.00019 0.00000 0.00018 0.00018 1.92922 A10 2.15687 0.00074 0.00000 -0.00021 -0.00021 2.15666 D1 0.84501 0.00000 0.00001 -0.00027 -0.00025 0.84475 D2 2.92931 -0.00000 0.00001 -0.00029 -0.00027 2.92904 D3 -1.28538 -0.00000 0.00001 -0.00028 -0.00027 -1.28565 D4 -1.01229 0.01249 -0.00000 0.00000 -0.00000 -1.01229 D5 2.26605 0.00695 -0.00002 0.00001 -0.00002 2.26603 D6 -2.98775 -0.00616 -0.00003 -0.00002 -0.00005 -2.98780 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000362 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-4.911592D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4415 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3563 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1957 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8301 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2394 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4324 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9601 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4611 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8287 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0148 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.4033 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.5258 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.5795 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 48.4152 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.8371 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -73.6468 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -58.0 -DE/DX = 0.0125 ! ! D5 D(1,2,3,8) 129.8349 -DE/DX = 0.007 ! ! D6 D(2,3,4,8) -171.1855 -DE/DX = -0.0062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404606 RMS(Int)= 0.00217609 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217605 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217605 Iteration 1 RMS(Cart)= 0.00144662 RMS(Int)= 0.00077822 Iteration 2 RMS(Cart)= 0.00051733 RMS(Int)= 0.00086301 Iteration 3 RMS(Cart)= 0.00018503 RMS(Int)= 0.00092850 Iteration 4 RMS(Cart)= 0.00006618 RMS(Int)= 0.00095536 Iteration 5 RMS(Cart)= 0.00002367 RMS(Int)= 0.00096536 Iteration 6 RMS(Cart)= 0.00000847 RMS(Int)= 0.00096899 Iteration 7 RMS(Cart)= 0.00000303 RMS(Int)= 0.00097029 Iteration 8 RMS(Cart)= 0.00000108 RMS(Int)= 0.00097076 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050804 -0.058523 0.066985 2 8 0 1.346181 0.114525 0.675319 3 6 0 1.400800 0.075188 2.029950 4 8 0 0.783065 0.783450 2.769195 5 1 0 -0.689929 0.584616 0.542683 6 1 0 0.166235 0.218198 -0.977714 7 1 0 -0.248585 -1.105450 0.141774 8 1 0 2.192727 -0.612005 2.364309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441534 0.000000 3 C 2.386127 1.356302 0.000000 4 O 2.923536 2.269113 1.195707 0.000000 5 H 1.090230 2.093877 2.615842 2.677051 0.000000 6 H 1.086874 2.033603 3.254328 3.839182 1.782943 7 H 1.091459 2.077568 2.771207 3.396408 1.792160 8 H 3.189337 2.024147 1.100535 2.024444 3.613852 6 7 8 6 H 0.000000 7 H 1.782519 0.000000 8 H 3.995626 3.338136 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9602098 5.9331393 5.0551301 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7277292737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000985 -0.002644 -0.003336 Rot= 0.999999 -0.000770 0.000525 -0.000757 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129430326 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001287695 0.008055253 0.000298240 2 8 -0.001967727 -0.015345304 -0.000147244 3 6 0.010691265 0.013801854 -0.000313950 4 8 -0.007710601 -0.006786206 0.000195319 5 1 0.000011231 -0.000042204 -0.000005389 6 1 0.000022207 -0.000000450 0.000000732 7 1 0.000039753 0.000016988 0.000030694 8 1 0.000201566 0.000300069 -0.000058401 ------------------------------------------------------------------- Cartesian Forces: Max 0.015345304 RMS 0.005464211 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012402833 RMS 0.003229135 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 304 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03718 0.09953 0.10498 0.15324 Eigenvalues --- 0.16059 0.16748 0.19306 0.24107 0.27749 Eigenvalues --- 0.33498 0.34701 0.34805 0.35026 0.36801 Eigenvalues --- 0.39487 0.919331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.36269118D-06 EMin= 1.89553412D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00258154 RMS(Int)= 0.00000868 Iteration 2 RMS(Cart)= 0.00000808 RMS(Int)= 0.00000386 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000386 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72410 -0.00001 0.00000 0.00023 0.00023 2.72434 R2 2.06024 -0.00004 0.00000 -0.00014 -0.00014 2.06010 R3 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05389 R4 2.06256 -0.00002 0.00000 -0.00011 -0.00011 2.06244 R5 2.56304 -0.00026 0.00000 -0.00079 -0.00079 2.56225 R6 2.25956 0.00008 0.00000 0.00025 0.00025 2.25981 R7 2.07971 -0.00006 0.00000 -0.00012 -0.00012 2.07959 A1 1.93434 0.00004 0.00000 0.00007 0.00007 1.93442 A2 1.85420 -0.00002 0.00000 0.00007 0.00007 1.85428 A3 1.90998 -0.00008 0.00000 -0.00070 -0.00070 1.90928 A4 1.91916 0.00003 0.00000 0.00028 0.00028 1.91944 A5 1.92792 0.00000 0.00000 0.00007 0.00007 1.92799 A6 1.91687 0.00003 0.00000 0.00020 0.00020 1.91707 A7 2.04226 -0.00010 0.00000 0.00007 0.00007 2.04233 A8 2.18891 0.00021 0.00000 0.00050 0.00049 2.18941 A9 1.92893 -0.00028 0.00000 -0.00101 -0.00102 1.92791 A10 2.15770 0.00068 0.00000 -0.00048 -0.00049 2.15721 D1 0.84475 -0.00003 0.00000 -0.00436 -0.00436 0.84039 D2 2.92904 0.00001 0.00000 -0.00394 -0.00394 2.92509 D3 -1.28565 0.00000 0.00000 -0.00403 -0.00403 -1.28968 D4 -0.99484 0.01240 0.00000 0.00000 0.00000 -0.99484 D5 2.27574 0.00721 0.00000 0.00839 0.00839 2.28413 D6 -2.99640 -0.00577 0.00000 0.00946 0.00946 -2.98694 Item Value Threshold Converged? Maximum Force 0.000347 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.006480 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-3.178396D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050459 -0.058732 0.066730 2 8 0 1.345973 0.111097 0.675974 3 6 0 1.399390 0.073583 2.030284 4 8 0 0.783505 0.784697 2.768551 5 1 0 -0.689579 0.584154 0.543681 6 1 0 0.166634 0.219976 -0.977354 7 1 0 -0.249831 -1.105479 0.139496 8 1 0 2.194746 -0.609294 2.365139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441658 0.000000 3 C 2.385931 1.355883 0.000000 4 O 2.923793 2.269138 1.195840 0.000000 5 H 1.090156 2.093981 2.614281 2.675863 0.000000 6 H 1.086870 2.033762 3.253768 3.838131 1.783052 7 H 1.091398 2.077127 2.772219 3.398894 1.792095 8 H 3.191202 2.023031 1.100472 2.024241 3.614050 6 7 8 6 H 0.000000 7 H 1.782590 0.000000 8 H 3.996647 3.342999 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.9653660 5.9335184 5.0543647 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7311206724 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000278 -0.001125 -0.000112 Rot= 1.000000 0.000471 0.000154 0.000829 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129433497 A.U. after 8 cycles NFock= 8 Conv=0.62D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001179449 0.008013562 0.000271632 2 8 -0.002357527 -0.015495051 -0.000336948 3 6 0.011550749 0.014550582 -0.000096263 4 8 -0.008007011 -0.007075281 0.000133671 5 1 0.000000130 0.000000185 0.000000812 6 1 0.000001611 0.000000162 0.000000640 7 1 -0.000001999 0.000000749 -0.000000951 8 1 -0.000006504 0.000005092 0.000027407 ------------------------------------------------------------------- Cartesian Forces: Max 0.015495051 RMS 0.005667117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012637373 RMS 0.003287751 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 304 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.17D-06 DEPred=-3.18D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.46D-02 DXNew= 8.4853D-01 4.3852D-02 Trust test= 9.98D-01 RLast= 1.46D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03733 0.09956 0.10499 0.15312 Eigenvalues --- 0.16061 0.16749 0.19309 0.24109 0.27742 Eigenvalues --- 0.33495 0.34700 0.34805 0.35027 0.36800 Eigenvalues --- 0.39451 0.919341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.28659588D-08 EMin= 1.89534952D-03 Quartic linear search produced a step of -0.00282. Iteration 1 RMS(Cart)= 0.00014287 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72434 0.00000 -0.00000 0.00001 0.00001 2.72434 R2 2.06010 0.00000 0.00000 -0.00000 0.00000 2.06010 R3 2.05389 -0.00000 0.00000 0.00000 0.00000 2.05389 R4 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R5 2.56225 -0.00000 0.00000 -0.00001 -0.00001 2.56223 R6 2.25981 -0.00000 -0.00000 -0.00000 -0.00000 2.25981 R7 2.07959 0.00000 0.00000 -0.00001 -0.00001 2.07958 A1 1.93442 -0.00000 -0.00000 -0.00001 -0.00001 1.93441 A2 1.85428 -0.00000 -0.00000 -0.00002 -0.00002 1.85426 A3 1.90928 0.00000 0.00000 0.00003 0.00003 1.90931 A4 1.91944 0.00000 -0.00000 -0.00000 -0.00000 1.91944 A5 1.92799 -0.00000 -0.00000 0.00000 0.00000 1.92799 A6 1.91707 -0.00000 -0.00000 0.00000 0.00000 1.91707 A7 2.04233 -0.00001 -0.00000 -0.00003 -0.00003 2.04230 A8 2.18941 0.00015 -0.00000 0.00003 0.00003 2.18944 A9 1.92791 -0.00020 0.00000 0.00018 0.00018 1.92809 A10 2.15721 0.00075 0.00000 -0.00021 -0.00021 2.15700 D1 0.84039 0.00000 0.00001 -0.00021 -0.00020 0.84019 D2 2.92509 -0.00000 0.00001 -0.00023 -0.00022 2.92487 D3 -1.28968 -0.00000 0.00001 -0.00023 -0.00022 -1.28990 D4 -0.99484 0.01264 -0.00000 0.00000 -0.00000 -0.99484 D5 2.28413 0.00704 -0.00002 0.00001 -0.00002 2.28412 D6 -2.98694 -0.00623 -0.00003 -0.00002 -0.00005 -2.98699 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000336 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-5.054252D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4417 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0902 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0914 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3559 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1958 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1005 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8341 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2424 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3937 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9758 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4657 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8402 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0169 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.4438 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.4611 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.599 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 48.151 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.5956 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -73.8933 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -57.0 -DE/DX = 0.0126 ! ! D5 D(1,2,3,8) 130.8711 -DE/DX = 0.007 ! ! D6 D(2,3,4,8) -171.1389 -DE/DX = -0.0062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404351 RMS(Int)= 0.00217648 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217644 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217644 Iteration 1 RMS(Cart)= 0.00144621 RMS(Int)= 0.00077863 Iteration 2 RMS(Cart)= 0.00051736 RMS(Int)= 0.00086347 Iteration 3 RMS(Cart)= 0.00018511 RMS(Int)= 0.00092904 Iteration 4 RMS(Cart)= 0.00006623 RMS(Int)= 0.00095594 Iteration 5 RMS(Cart)= 0.00002370 RMS(Int)= 0.00096596 Iteration 6 RMS(Cart)= 0.00000848 RMS(Int)= 0.00096959 Iteration 7 RMS(Cart)= 0.00000303 RMS(Int)= 0.00097090 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097136 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050452 -0.058057 0.067197 2 8 0 1.347025 0.107984 0.675242 3 6 0 1.401082 0.073518 2.029602 4 8 0 0.775926 0.777486 2.766928 5 1 0 -0.686717 0.588829 0.543181 6 1 0 0.167085 0.217881 -0.977572 7 1 0 -0.253962 -1.103434 0.142460 8 1 0 2.200405 -0.604208 2.365463 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441661 0.000000 3 C 2.385905 1.355876 0.000000 4 O 2.917703 2.269259 1.195843 0.000000 5 H 1.090157 2.093982 2.614172 2.668327 0.000000 6 H 1.086871 2.033748 3.253719 3.834726 1.783051 7 H 1.091396 2.077149 2.772307 3.389153 1.792096 8 H 3.194152 2.022949 1.100469 2.024696 3.616563 6 7 8 6 H 0.000000 7 H 1.782590 0.000000 8 H 3.998263 3.348863 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8703708 5.9534185 5.0589533 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7558608969 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.36D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000962 -0.002619 -0.003289 Rot= 0.999999 -0.000786 0.000519 -0.000765 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129775536 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001239909 0.008148356 0.000271263 2 8 -0.002054375 -0.015568423 -0.000094660 3 6 0.010757603 0.014094470 -0.000355315 4 8 -0.007730968 -0.006946172 0.000211153 5 1 0.000011114 -0.000042754 -0.000005294 6 1 0.000023498 -0.000000819 0.000000869 7 1 0.000037669 0.000016933 0.000030768 8 1 0.000195367 0.000298409 -0.000058785 ------------------------------------------------------------------- Cartesian Forces: Max 0.015568423 RMS 0.005542697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012536601 RMS 0.003264200 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 305 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03732 0.09956 0.10499 0.15323 Eigenvalues --- 0.16061 0.16749 0.19309 0.24108 0.27741 Eigenvalues --- 0.33495 0.34700 0.34805 0.35027 0.36800 Eigenvalues --- 0.39452 0.919341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-6.16866265D-06 EMin= 1.89541680D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00245981 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000758 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72435 -0.00001 0.00000 0.00023 0.00023 2.72458 R2 2.06010 -0.00004 0.00000 -0.00014 -0.00014 2.05996 R3 2.05389 0.00000 0.00000 -0.00001 -0.00001 2.05388 R4 2.06244 -0.00002 0.00000 -0.00011 -0.00011 2.06233 R5 2.56224 -0.00026 0.00000 -0.00080 -0.00080 2.56144 R6 2.25982 0.00008 0.00000 0.00025 0.00025 2.26007 R7 2.07959 -0.00006 0.00000 -0.00012 -0.00012 2.07947 A1 1.93441 0.00004 0.00000 0.00007 0.00007 1.93449 A2 1.85425 -0.00002 0.00000 0.00005 0.00005 1.85431 A3 1.90931 -0.00008 0.00000 -0.00067 -0.00067 1.90863 A4 1.91944 0.00003 0.00000 0.00029 0.00029 1.91973 A5 1.92799 0.00000 0.00000 0.00005 0.00005 1.92805 A6 1.91707 0.00003 0.00000 0.00020 0.00020 1.91727 A7 2.04230 -0.00010 0.00000 0.00003 0.00003 2.04233 A8 2.18962 0.00021 0.00000 0.00049 0.00048 2.19010 A9 1.92780 -0.00028 0.00000 -0.00099 -0.00100 1.92680 A10 2.15805 0.00069 0.00000 -0.00048 -0.00049 2.15756 D1 0.84019 -0.00003 0.00000 -0.00396 -0.00396 0.83623 D2 2.92487 0.00002 0.00000 -0.00354 -0.00354 2.92134 D3 -1.28990 0.00000 0.00000 -0.00362 -0.00362 -1.29353 D4 -0.97738 0.01254 0.00000 0.00000 0.00000 -0.97738 D5 2.29384 0.00729 0.00000 0.00824 0.00824 2.30208 D6 -2.99558 -0.00584 0.00000 0.00930 0.00930 -2.98628 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.006146 0.001800 NO RMS Displacement 0.002460 0.001200 NO Predicted change in Energy=-3.081888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050122 -0.058230 0.066961 2 8 0 1.346807 0.104732 0.675887 3 6 0 1.399701 0.071899 2.029912 4 8 0 0.776267 0.778529 2.766364 5 1 0 -0.686361 0.588494 0.544057 6 1 0 0.167537 0.219470 -0.977249 7 1 0 -0.255215 -1.103405 0.140413 8 1 0 2.202438 -0.601489 2.366156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441783 0.000000 3 C 2.385681 1.355456 0.000000 4 O 2.917915 2.269276 1.195975 0.000000 5 H 1.090082 2.094082 2.612717 2.667216 0.000000 6 H 1.086866 2.033888 3.253156 3.833763 1.783169 7 H 1.091338 2.076729 2.773138 3.391349 1.792020 8 H 3.195918 2.021846 1.100408 2.024495 3.616803 6 7 8 6 H 0.000000 7 H 1.782662 0.000000 8 H 3.999144 3.353492 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.8749444 5.9539341 5.0583043 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7597083347 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000275 -0.001054 -0.000117 Rot= 1.000000 0.000421 0.000151 0.000777 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.129778611 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001134236 0.008103333 0.000244439 2 8 -0.002435588 -0.015716351 -0.000286645 3 6 0.011594305 0.014839699 -0.000136604 4 8 -0.008017636 -0.007233165 0.000151320 5 1 -0.000000020 0.000000196 0.000000699 6 1 0.000001946 0.000000241 0.000000720 7 1 -0.000002295 0.000000948 -0.000001066 8 1 -0.000006476 0.000005099 0.000027137 ------------------------------------------------------------------- Cartesian Forces: Max 0.015716351 RMS 0.005742083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012763981 RMS 0.003321016 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 305 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.07D-06 DEPred=-3.08D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.41D-02 DXNew= 8.4853D-01 4.2278D-02 Trust test= 9.98D-01 RLast= 1.41D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03747 0.09959 0.10500 0.15312 Eigenvalues --- 0.16062 0.16750 0.19313 0.24110 0.27735 Eigenvalues --- 0.33492 0.34700 0.34804 0.35027 0.36798 Eigenvalues --- 0.39413 0.919361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.25808641D-08 EMin= 1.89555384D-03 Quartic linear search produced a step of -0.00282. Iteration 1 RMS(Cart)= 0.00012420 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72458 0.00000 -0.00000 0.00001 0.00001 2.72458 R2 2.05996 0.00000 0.00000 -0.00000 0.00000 2.05996 R3 2.05388 -0.00000 0.00000 0.00000 0.00000 2.05388 R4 2.06233 -0.00000 0.00000 -0.00000 -0.00000 2.06232 R5 2.56144 -0.00000 0.00000 -0.00001 -0.00001 2.56143 R6 2.26007 -0.00000 -0.00000 -0.00000 -0.00000 2.26006 R7 2.07947 0.00000 0.00000 -0.00001 -0.00001 2.07946 A1 1.93449 -0.00000 -0.00000 -0.00000 -0.00000 1.93448 A2 1.85431 -0.00000 -0.00000 -0.00003 -0.00003 1.85428 A3 1.90863 0.00000 0.00000 0.00003 0.00003 1.90866 A4 1.91973 0.00000 -0.00000 -0.00000 -0.00000 1.91973 A5 1.92805 -0.00000 -0.00000 0.00000 0.00000 1.92805 A6 1.91727 -0.00000 -0.00000 0.00000 0.00000 1.91727 A7 2.04233 -0.00001 -0.00000 -0.00003 -0.00003 2.04230 A8 2.19010 0.00015 -0.00000 0.00003 0.00003 2.19013 A9 1.92680 -0.00020 0.00000 0.00018 0.00018 1.92698 A10 2.15756 0.00076 0.00000 -0.00021 -0.00021 2.15735 D1 0.83623 0.00000 0.00001 -0.00017 -0.00016 0.83607 D2 2.92134 -0.00000 0.00001 -0.00019 -0.00018 2.92115 D3 -1.29353 -0.00000 0.00001 -0.00019 -0.00018 -1.29371 D4 -0.97738 0.01276 -0.00000 0.00000 -0.00000 -0.97738 D5 2.30208 0.00711 -0.00002 0.00001 -0.00001 2.30206 D6 -2.98628 -0.00629 -0.00003 -0.00002 -0.00005 -2.98633 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000313 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-5.178510D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4418 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0901 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3555 -DE/DX = 0.0 ! ! R6 R(3,4) 1.196 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1004 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8379 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.244 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3566 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.9923 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.469 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.017 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.4837 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.3975 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.6191 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.9126 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.3802 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.1137 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -56.0 -DE/DX = 0.0128 ! ! D5 D(1,2,3,8) 131.8992 -DE/DX = 0.0071 ! ! D6 D(2,3,4,8) -171.1014 -DE/DX = -0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00404098 RMS(Int)= 0.00217687 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217682 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217682 Iteration 1 RMS(Cart)= 0.00144581 RMS(Int)= 0.00077905 Iteration 2 RMS(Cart)= 0.00051740 RMS(Int)= 0.00086395 Iteration 3 RMS(Cart)= 0.00018519 RMS(Int)= 0.00092958 Iteration 4 RMS(Cart)= 0.00006629 RMS(Int)= 0.00095652 Iteration 5 RMS(Cart)= 0.00002373 RMS(Int)= 0.00096656 Iteration 6 RMS(Cart)= 0.00000849 RMS(Int)= 0.00097020 Iteration 7 RMS(Cart)= 0.00000304 RMS(Int)= 0.00097151 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097198 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050119 -0.057553 0.067423 2 8 0 1.347827 0.101628 0.675174 3 6 0 1.401372 0.071846 2.029238 4 8 0 0.768760 0.771227 2.764786 5 1 0 -0.683483 0.593180 0.543507 6 1 0 0.168004 0.217334 -0.977479 7 1 0 -0.259347 -1.101330 0.143405 8 1 0 2.208044 -0.596332 2.366446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441787 0.000000 3 C 2.385655 1.355449 0.000000 4 O 2.911887 2.269396 1.195978 0.000000 5 H 1.090083 2.094083 2.612625 2.659848 0.000000 6 H 1.086866 2.033871 3.253108 3.830437 1.783168 7 H 1.091336 2.076752 2.773211 3.381584 1.792021 8 H 3.198818 2.021763 1.100405 2.024953 3.619251 6 7 8 6 H 0.000000 7 H 1.782662 0.000000 8 H 4.000706 3.359309 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7821339 5.9737238 5.0628292 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7842977369 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.35D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000939 -0.002595 -0.003242 Rot= 0.999999 -0.000800 0.000513 -0.000771 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130124033 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001190752 0.008230274 0.000244339 2 8 -0.002135865 -0.015771416 -0.000042722 3 6 0.010803503 0.014371478 -0.000396266 4 8 -0.007737326 -0.007099424 0.000226939 5 1 0.000010968 -0.000043272 -0.000005160 6 1 0.000024750 -0.000001207 0.000000990 7 1 0.000035510 0.000016893 0.000030891 8 1 0.000189212 0.000296673 -0.000059010 ------------------------------------------------------------------- Cartesian Forces: Max 0.015771416 RMS 0.005613898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012653971 RMS 0.003295012 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 306 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03746 0.09959 0.10500 0.15323 Eigenvalues --- 0.16063 0.16751 0.19313 0.24109 0.27734 Eigenvalues --- 0.33492 0.34700 0.34804 0.35027 0.36798 Eigenvalues --- 0.39414 0.919361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.97827872D-06 EMin= 1.89562118D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00233883 RMS(Int)= 0.00000801 Iteration 2 RMS(Cart)= 0.00000713 RMS(Int)= 0.00000359 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000359 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72458 -0.00001 0.00000 0.00022 0.00022 2.72481 R2 2.05996 -0.00004 0.00000 -0.00014 -0.00014 2.05982 R3 2.05388 0.00000 0.00000 -0.00001 -0.00001 2.05387 R4 2.06233 -0.00002 0.00000 -0.00011 -0.00011 2.06222 R5 2.56143 -0.00027 0.00000 -0.00080 -0.00080 2.56063 R6 2.26007 0.00008 0.00000 0.00025 0.00025 2.26032 R7 2.07946 -0.00006 0.00000 -0.00011 -0.00011 2.07935 A1 1.93448 0.00003 0.00000 0.00007 0.00007 1.93455 A2 1.85428 -0.00002 0.00000 0.00003 0.00003 1.85431 A3 1.90866 -0.00007 0.00000 -0.00064 -0.00064 1.90802 A4 1.91973 0.00003 0.00000 0.00031 0.00031 1.92003 A5 1.92805 -0.00000 0.00000 0.00003 0.00003 1.92808 A6 1.91727 0.00003 0.00000 0.00020 0.00020 1.91747 A7 2.04230 -0.00011 0.00000 0.00000 0.00000 2.04230 A8 2.19032 0.00021 0.00000 0.00048 0.00047 2.19079 A9 1.92669 -0.00028 0.00000 -0.00097 -0.00098 1.92571 A10 2.15841 0.00071 0.00000 -0.00048 -0.00049 2.15792 D1 0.83607 -0.00002 0.00000 -0.00351 -0.00351 0.83256 D2 2.92115 0.00002 0.00000 -0.00308 -0.00308 2.91807 D3 -1.29371 0.00000 0.00000 -0.00317 -0.00317 -1.29688 D4 -0.95993 0.01265 0.00000 0.00000 0.00000 -0.95993 D5 2.31179 0.00735 0.00000 0.00809 0.00809 2.31988 D6 -2.99493 -0.00590 0.00000 0.00914 0.00914 -2.98579 Item Value Threshold Converged? Maximum Force 0.000338 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.005780 0.001800 NO RMS Displacement 0.002339 0.001200 NO Predicted change in Energy=-2.987223D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049803 -0.057684 0.067205 2 8 0 1.347600 0.098570 0.675809 3 6 0 1.400022 0.070210 2.029525 4 8 0 0.768990 0.772037 2.764313 5 1 0 -0.683120 0.592991 0.544240 6 1 0 0.168512 0.218711 -0.977200 7 1 0 -0.260612 -1.101234 0.141611 8 1 0 2.210100 -0.593600 2.366996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441906 0.000000 3 C 2.385403 1.355028 0.000000 4 O 2.912054 2.269405 1.196108 0.000000 5 H 1.090008 2.094180 2.611293 2.658836 0.000000 6 H 1.086861 2.033991 3.252547 3.829577 1.783295 7 H 1.091279 2.076354 2.773844 3.383459 1.791933 8 H 3.200489 2.020673 1.100345 2.024753 3.619553 6 7 8 6 H 0.000000 7 H 1.782734 0.000000 8 H 4.001447 3.363696 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.7861378 5.9743749 5.0622942 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7885812710 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000273 -0.000974 -0.000122 Rot= 1.000000 0.000366 0.000149 0.000719 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130127013 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001088087 0.008182065 0.000217666 2 8 -0.002507825 -0.015917795 -0.000237035 3 6 0.011617079 0.015113339 -0.000176465 4 8 -0.008014240 -0.007384387 0.000168773 5 1 -0.000000169 0.000000215 0.000000582 6 1 0.000002281 0.000000315 0.000000797 7 1 -0.000002600 0.000001151 -0.000001159 8 1 -0.000006439 0.000005097 0.000026840 ------------------------------------------------------------------- Cartesian Forces: Max 0.015917795 RMS 0.005809784 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012874332 RMS 0.003350061 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 306 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.98D-06 DEPred=-2.99D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.4853D-01 4.0664D-02 Trust test= 9.98D-01 RLast= 1.36D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03760 0.09962 0.10501 0.15312 Eigenvalues --- 0.16063 0.16751 0.19317 0.24111 0.27730 Eigenvalues --- 0.33488 0.34699 0.34804 0.35028 0.36795 Eigenvalues --- 0.39372 0.919371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.22829909D-08 EMin= 1.89612788D-03 Quartic linear search produced a step of -0.00279. Iteration 1 RMS(Cart)= 0.00010080 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72481 0.00000 -0.00000 0.00001 0.00001 2.72481 R2 2.05982 0.00000 0.00000 -0.00000 0.00000 2.05982 R3 2.05387 -0.00000 0.00000 -0.00000 -0.00000 2.05387 R4 2.06222 -0.00000 0.00000 -0.00000 -0.00000 2.06221 R5 2.56063 -0.00000 0.00000 -0.00001 -0.00001 2.56062 R6 2.26032 -0.00000 -0.00000 -0.00000 -0.00000 2.26032 R7 2.07935 0.00000 0.00000 -0.00001 -0.00001 2.07934 A1 1.93455 0.00000 -0.00000 -0.00000 -0.00000 1.93455 A2 1.85431 -0.00000 -0.00000 -0.00003 -0.00003 1.85428 A3 1.90802 0.00000 0.00000 0.00003 0.00003 1.90805 A4 1.92003 0.00000 -0.00000 -0.00000 -0.00000 1.92003 A5 1.92808 -0.00000 -0.00000 0.00000 0.00000 1.92808 A6 1.91747 -0.00000 -0.00000 0.00000 0.00000 1.91747 A7 2.04230 -0.00001 -0.00000 -0.00003 -0.00003 2.04227 A8 2.19079 0.00015 -0.00000 0.00003 0.00003 2.19082 A9 1.92571 -0.00020 0.00000 0.00018 0.00018 1.92589 A10 2.15792 0.00077 0.00000 -0.00021 -0.00020 2.15772 D1 0.83256 0.00000 0.00001 -0.00012 -0.00011 0.83245 D2 2.91807 -0.00000 0.00001 -0.00014 -0.00013 2.91794 D3 -1.29688 -0.00000 0.00001 -0.00014 -0.00013 -1.29701 D4 -0.95993 0.01287 -0.00000 0.00000 -0.00000 -0.95993 D5 2.31988 0.00718 -0.00002 0.00001 -0.00001 2.31987 D6 -2.98579 -0.00634 -0.00003 -0.00002 -0.00005 -2.98583 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000285 0.001800 YES RMS Displacement 0.000101 0.001200 YES Predicted change in Energy=-5.321199D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4419 -DE/DX = 0.0 ! ! R2 R(1,5) 1.09 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0913 -DE/DX = 0.0 ! ! R5 R(2,3) 1.355 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1961 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8418 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2442 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3216 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0099 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4709 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8629 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0152 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.5231 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.3348 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.6397 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.702 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.193 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.3057 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -55.0 -DE/DX = 0.0129 ! ! D5 D(1,2,3,8) 132.9193 -DE/DX = 0.0072 ! ! D6 D(2,3,4,8) -171.0729 -DE/DX = -0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403848 RMS(Int)= 0.00217726 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217722 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217722 Iteration 1 RMS(Cart)= 0.00144542 RMS(Int)= 0.00077946 Iteration 2 RMS(Cart)= 0.00051745 RMS(Int)= 0.00086442 Iteration 3 RMS(Cart)= 0.00018527 RMS(Int)= 0.00093013 Iteration 4 RMS(Cart)= 0.00006634 RMS(Int)= 0.00095711 Iteration 5 RMS(Cart)= 0.00002375 RMS(Int)= 0.00096716 Iteration 6 RMS(Cart)= 0.00000851 RMS(Int)= 0.00097081 Iteration 7 RMS(Cart)= 0.00000305 RMS(Int)= 0.00097213 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097260 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049802 -0.057004 0.067661 2 8 0 1.348590 0.095481 0.675116 3 6 0 1.401672 0.070168 2.028860 4 8 0 0.761553 0.764635 2.762784 5 1 0 -0.680226 0.597693 0.543634 6 1 0 0.168996 0.216526 -0.977443 7 1 0 -0.264746 -1.099127 0.144638 8 1 0 2.215656 -0.588371 2.367250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441909 0.000000 3 C 2.385378 1.355022 0.000000 4 O 2.906092 2.269524 1.196111 0.000000 5 H 1.090009 2.094182 2.611222 2.651646 0.000000 6 H 1.086861 2.033972 3.252502 3.826336 1.783295 7 H 1.091278 2.076378 2.773895 3.373661 1.791932 8 H 3.203340 2.020588 1.100342 2.025214 3.621941 6 7 8 6 H 0.000000 7 H 1.782733 0.000000 8 H 4.002955 3.369461 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6954858 5.9940466 5.0667546 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8130066657 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.34D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000917 -0.002566 -0.003194 Rot= 0.999999 -0.000817 0.000508 -0.000779 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130475380 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001140792 0.008300831 0.000218084 2 8 -0.002211361 -0.015954265 0.000008044 3 6 0.010828914 0.014632735 -0.000436470 4 8 -0.007729897 -0.007245785 0.000242428 5 1 0.000010739 -0.000043744 -0.000005024 6 1 0.000026089 -0.000001572 0.000001132 7 1 0.000033203 0.000016965 0.000030962 8 1 0.000183105 0.000294834 -0.000059156 ------------------------------------------------------------------- Cartesian Forces: Max 0.015954265 RMS 0.005677789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012755140 RMS 0.003321618 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 307 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03759 0.09962 0.10501 0.15322 Eigenvalues --- 0.16064 0.16752 0.19317 0.24110 0.27729 Eigenvalues --- 0.33488 0.34699 0.34804 0.35028 0.36795 Eigenvalues --- 0.39373 0.919371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.79232675D-06 EMin= 1.89619475D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00222659 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000674 RMS(Int)= 0.00000347 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000347 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72481 -0.00001 0.00000 0.00022 0.00022 2.72503 R2 2.05982 -0.00004 0.00000 -0.00014 -0.00014 2.05968 R3 2.05387 0.00000 0.00000 -0.00001 -0.00001 2.05386 R4 2.06222 -0.00002 0.00000 -0.00010 -0.00010 2.06211 R5 2.56062 -0.00027 0.00000 -0.00080 -0.00080 2.55982 R6 2.26032 0.00008 0.00000 0.00024 0.00024 2.26057 R7 2.07934 -0.00006 0.00000 -0.00011 -0.00011 2.07923 A1 1.93455 0.00003 0.00000 0.00007 0.00007 1.93462 A2 1.85428 -0.00002 0.00000 0.00000 0.00000 1.85428 A3 1.90805 -0.00007 0.00000 -0.00061 -0.00061 1.90745 A4 1.92003 0.00003 0.00000 0.00032 0.00032 1.92036 A5 1.92808 -0.00000 0.00000 0.00001 0.00001 1.92809 A6 1.91747 0.00003 0.00000 0.00020 0.00020 1.91767 A7 2.04227 -0.00011 0.00000 -0.00003 -0.00003 2.04224 A8 2.19100 0.00021 0.00000 0.00047 0.00046 2.19147 A9 1.92559 -0.00028 0.00000 -0.00095 -0.00096 1.92463 A10 2.15877 0.00071 0.00000 -0.00047 -0.00048 2.15829 D1 0.83245 -0.00002 0.00000 -0.00303 -0.00303 0.82942 D2 2.91794 0.00002 0.00000 -0.00260 -0.00260 2.91534 D3 -1.29701 0.00000 0.00000 -0.00268 -0.00268 -1.29969 D4 -0.94248 0.01276 0.00000 0.00000 0.00000 -0.94248 D5 2.32960 0.00741 0.00000 0.00795 0.00795 2.33754 D6 -2.99443 -0.00595 0.00000 0.00898 0.00898 -2.98545 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000119 0.000300 YES Maximum Displacement 0.005386 0.001800 NO RMS Displacement 0.002227 0.001200 NO Predicted change in Energy=-2.894769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049502 -0.057091 0.067461 2 8 0 1.348354 0.092631 0.675739 3 6 0 1.400352 0.068512 2.029125 4 8 0 0.761664 0.765188 2.762412 5 1 0 -0.679856 0.597666 0.544208 6 1 0 0.169562 0.217674 -0.977213 7 1 0 -0.266027 -1.098957 0.143117 8 1 0 2.217745 -0.585622 2.367651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442025 0.000000 3 C 2.385099 1.354599 0.000000 4 O 2.906214 2.269525 1.196240 0.000000 5 H 1.089935 2.094277 2.610028 2.650749 0.000000 6 H 1.086855 2.034069 3.251947 3.825591 1.783431 7 H 1.091223 2.076004 2.774316 3.375187 1.791831 8 H 3.204918 2.019514 1.100283 2.025017 3.622320 6 7 8 6 H 0.000000 7 H 1.782806 0.000000 8 H 4.003555 3.373602 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6989232 5.9948354 5.0663331 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8177186349 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000270 -0.000888 -0.000127 Rot= 1.000000 0.000305 0.000147 0.000656 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130478268 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001041422 0.008249919 0.000191545 2 8 -0.002573651 -0.016099474 -0.000188742 3 6 0.011619025 0.015371407 -0.000215239 4 8 -0.007996933 -0.007528897 0.000185760 5 1 -0.000000298 0.000000240 0.000000472 6 1 0.000002579 0.000000375 0.000000860 7 1 -0.000002900 0.000001336 -0.000001202 8 1 -0.000006401 0.000005095 0.000026545 ------------------------------------------------------------------- Cartesian Forces: Max 0.016099474 RMS 0.005870241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012968644 RMS 0.003374940 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 307 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.89D-06 DEPred=-2.89D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.30D-02 DXNew= 8.4853D-01 3.9062D-02 Trust test= 9.98D-01 RLast= 1.30D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03773 0.09965 0.10502 0.15311 Eigenvalues --- 0.16064 0.16752 0.19321 0.24111 0.27727 Eigenvalues --- 0.33484 0.34698 0.34804 0.35028 0.36790 Eigenvalues --- 0.39329 0.919391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20081761D-08 EMin= 1.89711743D-03 Quartic linear search produced a step of -0.00273. Iteration 1 RMS(Cart)= 0.00007489 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72503 0.00000 -0.00000 0.00001 0.00001 2.72504 R2 2.05968 0.00000 0.00000 0.00000 0.00000 2.05968 R3 2.05386 -0.00000 0.00000 -0.00000 -0.00000 2.05386 R4 2.06211 -0.00000 0.00000 -0.00000 -0.00000 2.06211 R5 2.55982 -0.00000 0.00000 -0.00001 -0.00001 2.55981 R6 2.26057 -0.00000 -0.00000 -0.00000 -0.00000 2.26056 R7 2.07923 0.00000 0.00000 -0.00001 -0.00001 2.07922 A1 1.93462 0.00000 -0.00000 -0.00000 -0.00000 1.93462 A2 1.85428 -0.00001 -0.00000 -0.00003 -0.00003 1.85425 A3 1.90745 0.00001 0.00000 0.00003 0.00003 1.90748 A4 1.92036 0.00000 -0.00000 -0.00000 -0.00000 1.92036 A5 1.92809 -0.00000 -0.00000 -0.00000 -0.00000 1.92809 A6 1.91767 -0.00000 -0.00000 0.00000 0.00000 1.91767 A7 2.04224 -0.00001 0.00000 -0.00003 -0.00003 2.04221 A8 2.19147 0.00015 -0.00000 0.00003 0.00003 2.19149 A9 1.92463 -0.00020 0.00000 0.00018 0.00018 1.92481 A10 2.15829 0.00078 0.00000 -0.00020 -0.00020 2.15809 D1 0.82942 0.00000 0.00001 -0.00004 -0.00003 0.82939 D2 2.91534 -0.00000 0.00001 -0.00006 -0.00005 2.91529 D3 -1.29969 -0.00000 0.00001 -0.00006 -0.00005 -1.29974 D4 -0.94248 0.01297 -0.00000 0.00000 -0.00000 -0.94248 D5 2.33754 0.00723 -0.00002 0.00001 -0.00001 2.33753 D6 -2.98545 -0.00639 -0.00002 -0.00002 -0.00004 -2.98549 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000249 0.001800 YES RMS Displacement 0.000075 0.001200 YES Predicted change in Energy=-5.487150D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.442 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0869 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3546 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1962 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1003 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8458 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2426 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2887 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0284 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4714 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8742 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0116 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.5617 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.2734 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.6609 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.5225 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.037 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.4665 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -54.0 -DE/DX = 0.013 ! ! D5 D(1,2,3,8) 133.9314 -DE/DX = 0.0072 ! ! D6 D(2,3,4,8) -171.0535 -DE/DX = -0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403601 RMS(Int)= 0.00217765 Iteration 2 RMS(Cart)= 0.00001460 RMS(Int)= 0.00217761 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217761 Iteration 1 RMS(Cart)= 0.00144505 RMS(Int)= 0.00077989 Iteration 2 RMS(Cart)= 0.00051750 RMS(Int)= 0.00086491 Iteration 3 RMS(Cart)= 0.00018536 RMS(Int)= 0.00093068 Iteration 4 RMS(Cart)= 0.00006639 RMS(Int)= 0.00095770 Iteration 5 RMS(Cart)= 0.00002378 RMS(Int)= 0.00096777 Iteration 6 RMS(Cart)= 0.00000852 RMS(Int)= 0.00097143 Iteration 7 RMS(Cart)= 0.00000305 RMS(Int)= 0.00097275 Iteration 8 RMS(Cart)= 0.00000109 RMS(Int)= 0.00097322 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049504 -0.056405 0.067911 2 8 0 1.349313 0.089564 0.675064 3 6 0 1.401980 0.068478 2.028469 4 8 0 0.754294 0.757674 2.760936 5 1 0 -0.676945 0.602390 0.543538 6 1 0 0.170061 0.215430 -0.977472 7 1 0 -0.270163 -1.096814 0.146190 8 1 0 2.223253 -0.580318 2.367865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442028 0.000000 3 C 2.385074 1.354594 0.000000 4 O 2.900318 2.269644 1.196242 0.000000 5 H 1.089936 2.094280 2.609983 2.643750 0.000000 6 H 1.086855 2.034048 3.251907 3.822441 1.783432 7 H 1.091222 2.076030 2.774336 3.365343 1.791829 8 H 3.207719 2.019428 1.100280 2.025479 3.624654 6 7 8 6 H 0.000000 7 H 1.782806 0.000000 8 H 4.005009 3.379309 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6104056 6.0143806 5.0707281 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8419628958 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.33D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000895 -0.002533 -0.003147 Rot= 0.999999 -0.000836 0.000502 -0.000790 Ang= -0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130829146 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001090506 0.008360082 0.000192880 2 8 -0.002280180 -0.016117065 0.000057055 3 6 0.010833817 0.014878150 -0.000475419 4 8 -0.007708865 -0.007385170 0.000257342 5 1 0.000010416 -0.000044160 -0.000004892 6 1 0.000027537 -0.000001904 0.000001303 7 1 0.000030734 0.000017175 0.000030965 8 1 0.000177047 0.000292892 -0.000059235 ------------------------------------------------------------------- Cartesian Forces: Max 0.016117065 RMS 0.005734384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012840347 RMS 0.003344081 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 308 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03772 0.09965 0.10502 0.15322 Eigenvalues --- 0.16065 0.16753 0.19321 0.24111 0.27725 Eigenvalues --- 0.33484 0.34698 0.34804 0.35028 0.36790 Eigenvalues --- 0.39330 0.919391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.61154027D-06 EMin= 1.89718303D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00212953 RMS(Int)= 0.00000752 Iteration 2 RMS(Cart)= 0.00000642 RMS(Int)= 0.00000334 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72504 -0.00002 0.00000 0.00021 0.00021 2.72525 R2 2.05968 -0.00004 0.00000 -0.00014 -0.00014 2.05954 R3 2.05386 0.00000 0.00000 -0.00001 -0.00001 2.05384 R4 2.06211 -0.00002 0.00000 -0.00010 -0.00010 2.06201 R5 2.55981 -0.00027 0.00000 -0.00080 -0.00080 2.55901 R6 2.26057 0.00008 0.00000 0.00024 0.00024 2.26081 R7 2.07923 -0.00006 0.00000 -0.00011 -0.00011 2.07912 A1 1.93462 0.00003 0.00000 0.00007 0.00007 1.93470 A2 1.85425 -0.00003 0.00000 -0.00003 -0.00003 1.85422 A3 1.90748 -0.00007 0.00000 -0.00057 -0.00057 1.90692 A4 1.92036 0.00003 0.00000 0.00034 0.00034 1.92070 A5 1.92809 -0.00000 0.00000 -0.00002 -0.00002 1.92807 A6 1.91767 0.00003 0.00000 0.00020 0.00020 1.91786 A7 2.04221 -0.00011 0.00000 -0.00006 -0.00006 2.04214 A8 2.19168 0.00020 0.00000 0.00046 0.00045 2.19213 A9 1.92452 -0.00028 0.00000 -0.00093 -0.00094 1.92358 A10 2.15915 0.00072 0.00000 -0.00047 -0.00048 2.15867 D1 0.82939 -0.00002 0.00000 -0.00249 -0.00249 0.82690 D2 2.91529 0.00002 0.00000 -0.00206 -0.00206 2.91323 D3 -1.29974 0.00000 0.00000 -0.00214 -0.00214 -1.30188 D4 -0.92503 0.01284 0.00000 0.00000 0.00000 -0.92502 D5 2.34727 0.00746 0.00000 0.00780 0.00780 2.35507 D6 -2.99408 -0.00600 0.00000 0.00882 0.00882 -2.98526 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000118 0.000300 YES Maximum Displacement 0.005243 0.001800 NO RMS Displacement 0.002130 0.001200 NO Predicted change in Energy=-2.804896D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049219 -0.056443 0.067727 2 8 0 1.349070 0.086941 0.675674 3 6 0 1.400691 0.066797 2.028711 4 8 0 0.754275 0.757937 2.760675 5 1 0 -0.676566 0.602545 0.543932 6 1 0 0.170689 0.216327 -0.977299 7 1 0 -0.271466 -1.096560 0.144968 8 1 0 2.225384 -0.577544 2.368112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442141 0.000000 3 C 2.384769 1.354171 0.000000 4 O 2.900394 2.269636 1.196370 0.000000 5 H 1.089862 2.094374 2.608944 2.642991 0.000000 6 H 1.086848 2.034119 3.251362 3.821827 1.783578 7 H 1.091169 2.075683 2.774526 3.366486 1.791714 8 H 3.209208 2.018369 1.100221 2.025284 3.625129 6 7 8 6 H 0.000000 7 H 1.782879 0.000000 8 H 4.005468 3.383195 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.6132756 6.0153101 5.0704201 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8470950246 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000268 -0.000793 -0.000132 Rot= 1.000000 0.000237 0.000145 0.000587 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.130831945 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000994803 0.008306843 0.000166644 2 8 -0.002632259 -0.016261500 -0.000142377 3 6 0.011600110 0.015613911 -0.000252441 4 8 -0.007965924 -0.007666618 0.000201980 5 1 -0.000000451 0.000000283 0.000000337 6 1 0.000002938 0.000000450 0.000000936 7 1 -0.000003252 0.000001575 -0.000001272 8 1 -0.000006360 0.000005057 0.000026193 ------------------------------------------------------------------- Cartesian Forces: Max 0.016261500 RMS 0.005923476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013047189 RMS 0.003395723 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 308 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.80D-06 DEPred=-2.80D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7500D-02 Trust test= 9.98D-01 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03785 0.09968 0.10504 0.15311 Eigenvalues --- 0.16065 0.16753 0.19325 0.24112 0.27725 Eigenvalues --- 0.33480 0.34697 0.34804 0.35029 0.36784 Eigenvalues --- 0.39283 0.919411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17863834D-08 EMin= 1.89836630D-03 Quartic linear search produced a step of -0.00263. Iteration 1 RMS(Cart)= 0.00006253 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72525 0.00000 -0.00000 0.00001 0.00001 2.72526 R2 2.05954 0.00000 0.00000 0.00000 0.00000 2.05954 R3 2.05384 -0.00000 0.00000 -0.00000 -0.00000 2.05384 R4 2.06201 -0.00000 0.00000 -0.00000 -0.00000 2.06201 R5 2.55901 -0.00000 0.00000 -0.00001 -0.00001 2.55900 R6 2.26081 -0.00000 -0.00000 -0.00000 -0.00000 2.26081 R7 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 A1 1.93470 0.00000 -0.00000 0.00000 0.00000 1.93470 A2 1.85422 -0.00001 0.00000 -0.00003 -0.00003 1.85419 A3 1.90692 0.00001 0.00000 0.00003 0.00003 1.90695 A4 1.92070 0.00000 -0.00000 0.00000 0.00000 1.92070 A5 1.92807 -0.00000 0.00000 -0.00001 -0.00001 1.92806 A6 1.91786 -0.00000 -0.00000 0.00000 0.00000 1.91787 A7 2.04214 -0.00001 0.00000 -0.00003 -0.00003 2.04211 A8 2.19213 0.00015 -0.00000 0.00003 0.00003 2.19215 A9 1.92358 -0.00020 0.00000 0.00018 0.00018 1.92376 A10 2.15867 0.00079 0.00000 -0.00020 -0.00020 2.15847 D1 0.82690 0.00000 0.00001 0.00004 0.00005 0.82695 D2 2.91323 -0.00000 0.00001 0.00002 0.00003 2.91326 D3 -1.30188 -0.00000 0.00001 0.00003 0.00003 -1.30184 D4 -0.92502 0.01305 -0.00000 0.00000 -0.00000 -0.92502 D5 2.35507 0.00728 -0.00002 0.00001 -0.00001 2.35506 D6 -2.98526 -0.00643 -0.00002 -0.00002 -0.00004 -2.98530 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000063 0.001200 YES Predicted change in Energy=-5.666043D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4421 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0899 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0912 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3542 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1964 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.85 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2391 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2582 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0478 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4702 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8855 -DE/DX = 0.0 ! ! A7 A(1,2,3) 117.0061 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.5997 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.2131 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.6827 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.3779 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 166.916 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.592 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -53.0 -DE/DX = 0.013 ! ! D5 D(1,2,3,8) 134.9355 -DE/DX = 0.0073 ! ! D6 D(2,3,4,8) -171.0429 -DE/DX = -0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403357 RMS(Int)= 0.00217805 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217801 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00217801 Iteration 1 RMS(Cart)= 0.00144469 RMS(Int)= 0.00078031 Iteration 2 RMS(Cart)= 0.00051756 RMS(Int)= 0.00086539 Iteration 3 RMS(Cart)= 0.00018545 RMS(Int)= 0.00093123 Iteration 4 RMS(Cart)= 0.00006645 RMS(Int)= 0.00095829 Iteration 5 RMS(Cart)= 0.00002381 RMS(Int)= 0.00096839 Iteration 6 RMS(Cart)= 0.00000853 RMS(Int)= 0.00097205 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00097337 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097385 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049223 -0.055750 0.068171 2 8 0 1.349998 0.083902 0.675017 3 6 0 1.402297 0.066773 2.028064 4 8 0 0.746973 0.750304 2.759255 5 1 0 -0.673638 0.607295 0.543192 6 1 0 0.171202 0.214018 -0.977575 7 1 0 -0.275603 -1.094378 0.148091 8 1 0 2.230844 -0.572165 2.368284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442144 0.000000 3 C 2.384743 1.354166 0.000000 4 O 2.894566 2.269754 1.196372 0.000000 5 H 1.089863 2.094378 2.608929 2.636194 0.000000 6 H 1.086848 2.034097 3.251329 3.818771 1.783579 7 H 1.091167 2.075710 2.774512 3.356589 1.791710 8 H 3.211958 2.018283 1.100219 2.025748 3.627409 6 7 8 6 H 0.000000 7 H 1.782879 0.000000 8 H 4.006866 3.388840 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5268631 6.0347225 5.0747497 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8711500608 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.32D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000874 -0.002497 -0.003099 Rot= 0.999999 -0.000856 0.000496 -0.000801 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131184908 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001040314 0.008408267 0.000168931 2 8 -0.002341751 -0.016260029 0.000103656 3 6 0.010818206 0.015107719 -0.000512438 4 8 -0.007674365 -0.007517589 0.000271370 5 1 0.000010024 -0.000044514 -0.000004744 6 1 0.000029038 -0.000002212 0.000001487 7 1 0.000028129 0.000017491 0.000030944 8 1 0.000171033 0.000290868 -0.000059206 ------------------------------------------------------------------- Cartesian Forces: Max 0.016260029 RMS 0.005783735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012909885 RMS 0.003362474 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 309 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03784 0.09968 0.10504 0.15322 Eigenvalues --- 0.16065 0.16753 0.19325 0.24111 0.27724 Eigenvalues --- 0.33480 0.34697 0.34804 0.35029 0.36784 Eigenvalues --- 0.39283 0.919411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.43672544D-06 EMin= 1.89842980D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00205869 RMS(Int)= 0.00000736 Iteration 2 RMS(Cart)= 0.00000620 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72526 -0.00002 0.00000 0.00021 0.00021 2.72547 R2 2.05954 -0.00004 0.00000 -0.00014 -0.00014 2.05940 R3 2.05384 0.00000 0.00000 -0.00002 -0.00002 2.05383 R4 2.06201 -0.00002 0.00000 -0.00010 -0.00010 2.06191 R5 2.55900 -0.00027 0.00000 -0.00080 -0.00080 2.55820 R6 2.26082 0.00007 0.00000 0.00024 0.00024 2.26105 R7 2.07911 -0.00006 0.00000 -0.00011 -0.00011 2.07900 A1 1.93470 0.00003 0.00000 0.00008 0.00008 1.93478 A2 1.85419 -0.00003 0.00000 -0.00006 -0.00006 1.85413 A3 1.90695 -0.00006 0.00000 -0.00052 -0.00052 1.90643 A4 1.92070 0.00003 0.00000 0.00036 0.00036 1.92105 A5 1.92806 -0.00001 0.00000 -0.00005 -0.00005 1.92802 A6 1.91787 0.00003 0.00000 0.00020 0.00020 1.91806 A7 2.04211 -0.00011 0.00000 -0.00010 -0.00010 2.04201 A8 2.19234 0.00020 0.00000 0.00045 0.00044 2.19278 A9 1.92347 -0.00028 0.00000 -0.00091 -0.00092 1.92255 A10 2.15953 0.00073 0.00000 -0.00046 -0.00047 2.15906 D1 0.82695 -0.00002 0.00000 -0.00189 -0.00189 0.82505 D2 2.91326 0.00002 0.00000 -0.00146 -0.00146 2.91180 D3 -1.30184 0.00001 0.00000 -0.00154 -0.00154 -1.30338 D4 -0.90757 0.01291 0.00000 0.00000 0.00000 -0.90757 D5 2.36480 0.00750 0.00000 0.00766 0.00766 2.37246 D6 -2.99390 -0.00604 0.00000 0.00866 0.00866 -2.98523 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000117 0.000300 YES Maximum Displacement 0.005304 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-2.718009D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048954 -0.055732 0.068004 2 8 0 1.349749 0.081528 0.675612 3 6 0 1.401039 0.065061 2.028283 4 8 0 0.746809 0.750240 2.759118 5 1 0 -0.673249 0.607655 0.543381 6 1 0 0.171896 0.214637 -0.977465 7 1 0 -0.276933 -1.094030 0.147198 8 1 0 2.233031 -0.569358 2.368368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442254 0.000000 3 C 2.384412 1.353743 0.000000 4 O 2.894596 2.269737 1.196498 0.000000 5 H 1.089790 2.094472 2.608067 2.635599 0.000000 6 H 1.086839 2.034139 3.250798 3.818304 1.783734 7 H 1.091117 2.075392 2.774448 3.357306 1.791579 8 H 3.213360 2.017241 1.100161 2.025556 3.628001 6 7 8 6 H 0.000000 7 H 1.782953 0.000000 8 H 4.007184 3.392461 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.5291598 6.0357970 5.0745557 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.8766956294 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000266 -0.000687 -0.000137 Rot= 1.000000 0.000162 0.000143 0.000511 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131187620 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000948694 0.008353037 0.000143277 2 8 -0.002683004 -0.016404119 -0.000098626 3 6 0.011560314 0.015840928 -0.000287391 4 8 -0.007921367 -0.007797576 0.000217101 5 1 -0.000000622 0.000000346 0.000000180 6 1 0.000003344 0.000000540 0.000001021 7 1 -0.000003650 0.000001863 -0.000001358 8 1 -0.000006321 0.000004981 0.000025797 ------------------------------------------------------------------- Cartesian Forces: Max 0.016404119 RMS 0.005969554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013110287 RMS 0.003412491 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 309 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.71D-06 DEPred=-2.72D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.6033D-02 Trust test= 9.98D-01 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03797 0.09971 0.10505 0.15312 Eigenvalues --- 0.16065 0.16753 0.19330 0.24111 0.27725 Eigenvalues --- 0.33475 0.34696 0.34804 0.35029 0.36776 Eigenvalues --- 0.39233 0.919421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.16680636D-08 EMin= 1.89966902D-03 Quartic linear search produced a step of -0.00249. Iteration 1 RMS(Cart)= 0.00008124 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72547 0.00000 -0.00000 0.00001 0.00001 2.72547 R2 2.05940 0.00000 0.00000 0.00000 0.00000 2.05940 R3 2.05383 -0.00000 0.00000 -0.00000 -0.00000 2.05383 R4 2.06191 -0.00000 0.00000 -0.00000 -0.00000 2.06191 R5 2.55820 -0.00000 0.00000 -0.00001 -0.00001 2.55819 R6 2.26105 -0.00000 -0.00000 -0.00000 -0.00000 2.26105 R7 2.07900 0.00000 0.00000 -0.00001 -0.00001 2.07900 A1 1.93478 0.00000 -0.00000 0.00000 0.00000 1.93478 A2 1.85413 -0.00001 0.00000 -0.00004 -0.00004 1.85409 A3 1.90643 0.00001 0.00000 0.00004 0.00004 1.90646 A4 1.92105 0.00000 -0.00000 0.00000 0.00000 1.92105 A5 1.92802 -0.00000 0.00000 -0.00001 -0.00001 1.92801 A6 1.91806 0.00000 -0.00000 0.00000 0.00000 1.91806 A7 2.04201 -0.00001 0.00000 -0.00003 -0.00003 2.04198 A8 2.19278 0.00015 -0.00000 0.00003 0.00002 2.19280 A9 1.92255 -0.00020 0.00000 0.00017 0.00018 1.92273 A10 2.15906 0.00079 0.00000 -0.00020 -0.00020 2.15886 D1 0.82505 0.00000 0.00000 0.00014 0.00015 0.82520 D2 2.91180 -0.00000 0.00000 0.00012 0.00013 2.91193 D3 -1.30338 -0.00000 0.00000 0.00013 0.00013 -1.30325 D4 -0.90757 0.01311 -0.00000 0.00000 -0.00000 -0.90757 D5 2.37246 0.00732 -0.00002 0.00001 -0.00001 2.37245 D6 -2.98523 -0.00646 -0.00002 -0.00002 -0.00004 -2.98527 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000217 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-5.867997D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4423 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0898 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3537 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1965 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1002 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8545 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2336 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2302 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0682 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4672 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8968 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9987 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.6368 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.154 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.7049 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.2721 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 166.8339 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.6783 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -52.0 -DE/DX = 0.0131 ! ! D5 D(1,2,3,8) 135.9319 -DE/DX = 0.0073 ! ! D6 D(2,3,4,8) -171.0413 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00403117 RMS(Int)= 0.00217845 Iteration 2 RMS(Cart)= 0.00001461 RMS(Int)= 0.00217841 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217841 Iteration 1 RMS(Cart)= 0.00144435 RMS(Int)= 0.00078074 Iteration 2 RMS(Cart)= 0.00051763 RMS(Int)= 0.00086587 Iteration 3 RMS(Cart)= 0.00018554 RMS(Int)= 0.00093179 Iteration 4 RMS(Cart)= 0.00006651 RMS(Int)= 0.00095889 Iteration 5 RMS(Cart)= 0.00002384 RMS(Int)= 0.00096901 Iteration 6 RMS(Cart)= 0.00000855 RMS(Int)= 0.00097268 Iteration 7 RMS(Cart)= 0.00000306 RMS(Int)= 0.00097400 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097448 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048961 -0.055031 0.068442 2 8 0 1.350649 0.078521 0.674973 3 6 0 1.402623 0.065045 2.027645 4 8 0 0.739574 0.742479 2.757755 5 1 0 -0.670302 0.612435 0.542566 6 1 0 0.172422 0.212256 -0.977758 7 1 0 -0.281072 -1.091804 0.150380 8 1 0 2.238443 -0.563901 2.368497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442257 0.000000 3 C 2.384386 1.353738 0.000000 4 O 2.888836 2.269854 1.196500 0.000000 5 H 1.089791 2.094478 2.608086 2.629016 0.000000 6 H 1.086839 2.034115 3.250771 3.815345 1.783736 7 H 1.091116 2.075420 2.774392 3.347345 1.791574 8 H 3.216059 2.017154 1.100159 2.026021 3.630232 6 7 8 6 H 0.000000 7 H 1.782954 0.000000 8 H 4.008527 3.398041 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4448235 6.0550701 5.0788201 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9005516941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.31D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000854 -0.002457 -0.003052 Rot= 0.999999 -0.000879 0.000490 -0.000814 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131542251 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000990715 0.008445521 0.000146635 2 8 -0.002395375 -0.016383418 0.000147180 3 6 0.010782085 0.015321533 -0.000546892 4 8 -0.007626592 -0.007643059 0.000284161 5 1 0.000009556 -0.000044796 -0.000004582 6 1 0.000030608 -0.000002483 0.000001690 7 1 0.000025373 0.000017937 0.000030885 8 1 0.000165060 0.000288765 -0.000059077 ------------------------------------------------------------------- Cartesian Forces: Max 0.016383418 RMS 0.005825907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012964095 RMS 0.003376886 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 310 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03796 0.09971 0.10506 0.15322 Eigenvalues --- 0.16066 0.16753 0.19330 0.24110 0.27724 Eigenvalues --- 0.33475 0.34696 0.34804 0.35029 0.36776 Eigenvalues --- 0.39233 0.919421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.26886896D-06 EMin= 1.89972943D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00202920 RMS(Int)= 0.00000729 Iteration 2 RMS(Cart)= 0.00000610 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72547 -0.00002 0.00000 0.00020 0.00020 2.72567 R2 2.05941 -0.00004 0.00000 -0.00014 -0.00014 2.05927 R3 2.05383 0.00000 0.00000 -0.00002 -0.00002 2.05381 R4 2.06191 -0.00002 0.00000 -0.00009 -0.00009 2.06182 R5 2.55819 -0.00027 0.00000 -0.00080 -0.00080 2.55740 R6 2.26106 0.00007 0.00000 0.00023 0.00023 2.26129 R7 2.07900 -0.00006 0.00000 -0.00011 -0.00011 2.07889 A1 1.93478 0.00003 0.00000 0.00008 0.00008 1.93486 A2 1.85409 -0.00003 0.00000 -0.00010 -0.00010 1.85399 A3 1.90646 -0.00006 0.00000 -0.00048 -0.00048 1.90599 A4 1.92105 0.00003 0.00000 0.00037 0.00037 1.92143 A5 1.92801 -0.00001 0.00000 -0.00008 -0.00008 1.92793 A6 1.91806 0.00003 0.00000 0.00020 0.00020 1.91826 A7 2.04198 -0.00011 0.00000 -0.00013 -0.00013 2.04185 A8 2.19298 0.00020 0.00000 0.00044 0.00043 2.19341 A9 1.92243 -0.00028 0.00000 -0.00088 -0.00089 1.92154 A10 2.15992 0.00073 0.00000 -0.00045 -0.00046 2.15946 D1 0.82520 -0.00002 0.00000 -0.00124 -0.00124 0.82396 D2 2.91193 0.00002 0.00000 -0.00081 -0.00081 2.91112 D3 -1.30325 0.00001 0.00000 -0.00088 -0.00088 -1.30413 D4 -0.89012 0.01296 0.00000 0.00000 0.00000 -0.89012 D5 2.38220 0.00753 0.00000 0.00751 0.00751 2.38971 D6 -2.99387 -0.00607 0.00000 0.00851 0.00851 -2.98536 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.005381 0.001800 NO RMS Displacement 0.002030 0.001200 NO Predicted change in Energy=-2.634590D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048708 -0.054951 0.068291 2 8 0 1.350395 0.076419 0.675552 3 6 0 1.401396 0.063297 2.027842 4 8 0 0.739252 0.742048 2.757753 5 1 0 -0.669901 0.613022 0.542525 6 1 0 0.173185 0.212568 -0.977720 7 1 0 -0.282435 -1.091349 0.149846 8 1 0 2.240696 -0.561054 2.368411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442364 0.000000 3 C 2.384028 1.353315 0.000000 4 O 2.888818 2.269828 1.196624 0.000000 5 H 1.089718 2.094573 2.607420 2.628611 0.000000 6 H 1.086830 2.034126 3.250260 3.815041 1.783901 7 H 1.091066 2.075134 2.774052 3.347591 1.791426 8 H 3.217375 2.016130 1.100102 2.025832 3.630963 6 7 8 6 H 0.000000 7 H 1.783029 0.000000 8 H 4.008701 3.401387 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.4465315 6.0562971 5.0787425 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9065124494 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000264 -0.000571 -0.000143 Rot= 1.000000 0.000078 0.000141 0.000427 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131544880 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000903549 0.008388789 0.000121706 2 8 -0.002725269 -0.016527675 -0.000058225 3 6 0.011499633 0.016052637 -0.000319309 4 8 -0.007863404 -0.007921863 0.000230759 5 1 -0.000000796 0.000000430 0.000000012 6 1 0.000003752 0.000000635 0.000001102 7 1 -0.000004073 0.000002175 -0.000001430 8 1 -0.000006294 0.000004871 0.000025387 ------------------------------------------------------------------- Cartesian Forces: Max 0.016527675 RMS 0.006008575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013158318 RMS 0.003425343 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 310 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.63D-06 DEPred=-2.63D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 8.4853D-01 3.4754D-02 Trust test= 9.98D-01 RLast= 1.16D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03810 0.09975 0.10508 0.15312 Eigenvalues --- 0.16066 0.16752 0.19335 0.24110 0.27728 Eigenvalues --- 0.33469 0.34695 0.34804 0.35029 0.36766 Eigenvalues --- 0.39179 0.919441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.17366496D-08 EMin= 1.90074709D-03 Quartic linear search produced a step of -0.00228. Iteration 1 RMS(Cart)= 0.00012904 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72567 0.00000 -0.00000 0.00001 0.00000 2.72568 R2 2.05927 0.00000 0.00000 0.00000 0.00000 2.05927 R3 2.05381 -0.00000 0.00000 -0.00000 -0.00000 2.05381 R4 2.06182 -0.00000 0.00000 -0.00000 -0.00000 2.06181 R5 2.55740 -0.00000 0.00000 -0.00001 -0.00001 2.55739 R6 2.26129 -0.00000 -0.00000 -0.00000 -0.00000 2.26129 R7 2.07889 0.00000 0.00000 -0.00001 -0.00001 2.07888 A1 1.93486 0.00000 -0.00000 0.00000 0.00000 1.93486 A2 1.85399 -0.00001 0.00000 -0.00004 -0.00004 1.85395 A3 1.90599 0.00001 0.00000 0.00004 0.00004 1.90602 A4 1.92143 0.00000 -0.00000 0.00000 0.00000 1.92143 A5 1.92793 -0.00000 0.00000 -0.00001 -0.00001 1.92792 A6 1.91826 0.00000 -0.00000 0.00000 0.00000 1.91826 A7 2.04185 -0.00001 0.00000 -0.00003 -0.00003 2.04182 A8 2.19341 0.00014 -0.00000 0.00003 0.00002 2.19343 A9 1.92154 -0.00020 0.00000 0.00017 0.00017 1.92172 A10 2.15946 0.00079 0.00000 -0.00020 -0.00020 2.15926 D1 0.82396 0.00000 0.00000 0.00026 0.00026 0.82422 D2 2.91112 -0.00000 0.00000 0.00024 0.00025 2.91137 D3 -1.30413 -0.00000 0.00000 0.00025 0.00025 -1.30388 D4 -0.89012 0.01316 -0.00000 0.00000 0.00000 -0.89012 D5 2.38971 0.00735 -0.00002 0.00001 -0.00001 2.38971 D6 -2.98536 -0.00648 -0.00002 -0.00002 -0.00004 -2.98540 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000348 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-6.103044D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4424 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0897 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0911 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3533 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1966 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1001 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8593 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2259 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.205 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.0896 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4623 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9082 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9894 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.6731 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.0963 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.7277 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.2094 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 166.795 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.7211 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -51.0 -DE/DX = 0.0132 ! ! D5 D(1,2,3,8) 136.9205 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.0485 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402880 RMS(Int)= 0.00217885 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00217881 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217881 Iteration 1 RMS(Cart)= 0.00144402 RMS(Int)= 0.00078116 Iteration 2 RMS(Cart)= 0.00051770 RMS(Int)= 0.00086636 Iteration 3 RMS(Cart)= 0.00018563 RMS(Int)= 0.00093235 Iteration 4 RMS(Cart)= 0.00006657 RMS(Int)= 0.00095949 Iteration 5 RMS(Cart)= 0.00002387 RMS(Int)= 0.00096962 Iteration 6 RMS(Cart)= 0.00000856 RMS(Int)= 0.00097331 Iteration 7 RMS(Cart)= 0.00000307 RMS(Int)= 0.00097463 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097511 Iteration 9 RMS(Cart)= 0.00000039 RMS(Int)= 0.00097528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048719 -0.054240 0.068721 2 8 0 1.351266 0.073454 0.674928 3 6 0 1.402957 0.063288 2.027214 4 8 0 0.732081 0.734145 2.756453 5 1 0 -0.666935 0.617840 0.541625 6 1 0 0.173722 0.210105 -0.978033 7 1 0 -0.286576 -1.089074 0.153098 8 1 0 2.246063 -0.555517 2.368494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442367 0.000000 3 C 2.384002 1.353311 0.000000 4 O 2.883129 2.269944 1.196626 0.000000 5 H 1.089720 2.094579 2.607480 2.622258 0.000000 6 H 1.086829 2.034100 3.250242 3.812186 1.783903 7 H 1.091066 2.075164 2.773945 3.337551 1.791419 8 H 3.220023 2.016043 1.100100 2.026297 3.633149 6 7 8 6 H 0.000000 7 H 1.783030 0.000000 8 H 4.009989 3.406893 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.3642447 6.0754236 5.0829414 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9301556578 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000835 -0.002412 -0.003005 Rot= 0.999999 -0.000904 0.000484 -0.000829 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131900773 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000942228 0.008471998 0.000126434 2 8 -0.002440331 -0.016487573 0.000186940 3 6 0.010725476 0.015519773 -0.000578114 4 8 -0.007565762 -0.007761637 0.000295334 5 1 0.000008998 -0.000044989 -0.000004414 6 1 0.000032272 -0.000002700 0.000001922 7 1 0.000022448 0.000018546 0.000030763 8 1 0.000159126 0.000286582 -0.000058864 ------------------------------------------------------------------- Cartesian Forces: Max 0.016487573 RMS 0.005860990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013003380 RMS 0.003387418 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 311 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03809 0.09974 0.10508 0.15323 Eigenvalues --- 0.16066 0.16753 0.19335 0.24109 0.27727 Eigenvalues --- 0.33469 0.34695 0.34804 0.35029 0.36766 Eigenvalues --- 0.39180 0.919441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.10908506D-06 EMin= 1.90080322D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00205737 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000614 RMS(Int)= 0.00000299 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000299 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72568 -0.00002 0.00000 0.00020 0.00020 2.72587 R2 2.05927 -0.00004 0.00000 -0.00013 -0.00013 2.05914 R3 2.05381 0.00000 0.00000 -0.00002 -0.00002 2.05379 R4 2.06182 -0.00002 0.00000 -0.00009 -0.00009 2.06173 R5 2.55739 -0.00027 0.00000 -0.00080 -0.00080 2.55659 R6 2.26129 0.00007 0.00000 0.00023 0.00023 2.26152 R7 2.07889 -0.00006 0.00000 -0.00010 -0.00010 2.07878 A1 1.93486 0.00003 0.00000 0.00009 0.00009 1.93495 A2 1.85395 -0.00003 0.00000 -0.00014 -0.00014 1.85381 A3 1.90602 -0.00005 0.00000 -0.00043 -0.00043 1.90560 A4 1.92143 0.00003 0.00000 0.00039 0.00039 1.92182 A5 1.92792 -0.00001 0.00000 -0.00011 -0.00011 1.92781 A6 1.91826 0.00003 0.00000 0.00020 0.00020 1.91846 A7 2.04182 -0.00011 0.00000 -0.00016 -0.00016 2.04165 A8 2.19361 0.00019 0.00000 0.00042 0.00041 2.19403 A9 1.92143 -0.00028 0.00000 -0.00086 -0.00087 1.92056 A10 2.16032 0.00074 0.00000 -0.00045 -0.00046 2.15986 D1 0.82422 -0.00002 0.00000 -0.00052 -0.00052 0.82371 D2 2.91137 0.00002 0.00000 -0.00009 -0.00009 2.91128 D3 -1.30388 0.00001 0.00000 -0.00015 -0.00015 -1.30403 D4 -0.87267 0.01300 0.00000 0.00000 0.00000 -0.87266 D5 2.39946 0.00755 0.00000 0.00737 0.00737 2.40683 D6 -2.99399 -0.00609 0.00000 0.00835 0.00835 -2.98564 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000115 0.000300 YES Maximum Displacement 0.005477 0.001800 NO RMS Displacement 0.002058 0.001200 NO Predicted change in Energy=-2.555190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048483 -0.054092 0.068586 2 8 0 1.351010 0.071649 0.675490 3 6 0 1.401761 0.061497 2.027388 4 8 0 0.731587 0.733304 2.756598 5 1 0 -0.666519 0.618681 0.541325 6 1 0 0.174558 0.210080 -0.978072 7 1 0 -0.287977 -1.088498 0.152957 8 1 0 2.248394 -0.552619 2.368229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442470 0.000000 3 C 2.383617 1.352889 0.000000 4 O 2.883060 2.269908 1.196747 0.000000 5 H 1.089648 2.094676 2.607033 2.622075 0.000000 6 H 1.086819 2.034077 3.249753 3.812061 1.784078 7 H 1.091018 2.074912 2.773301 3.337278 1.791252 8 H 3.221257 2.015037 1.100045 2.026112 3.634040 6 7 8 6 H 0.000000 7 H 1.783107 0.000000 8 H 4.010017 3.409953 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.3653404 6.0768134 5.0829838 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9365395758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000261 -0.000444 -0.000150 Rot= 1.000000 -0.000015 0.000140 0.000335 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.131903323 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000859891 0.008414311 0.000102360 2 8 -0.002758334 -0.016632574 -0.000021927 3 6 0.011418076 0.016249324 -0.000347440 4 8 -0.007792229 -0.008039594 0.000242554 5 1 -0.000000984 0.000000543 -0.000000175 6 1 0.000004182 0.000000749 0.000001182 7 1 -0.000004536 0.000002532 -0.000001508 8 1 -0.000006284 0.000004709 0.000024955 ------------------------------------------------------------------- Cartesian Forces: Max 0.016632574 RMS 0.006040658 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013191724 RMS 0.003434390 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 311 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.55D-06 DEPred=-2.56D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 8.4853D-01 3.3779D-02 Trust test= 9.98D-01 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03824 0.09978 0.10510 0.15312 Eigenvalues --- 0.16066 0.16751 0.19339 0.24108 0.27733 Eigenvalues --- 0.33463 0.34693 0.34804 0.35030 0.36754 Eigenvalues --- 0.39122 0.919461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.20803673D-08 EMin= 1.90115064D-03 Quartic linear search produced a step of -0.00199. Iteration 1 RMS(Cart)= 0.00019403 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72587 0.00000 -0.00000 0.00000 0.00000 2.72588 R2 2.05914 0.00000 0.00000 0.00000 0.00000 2.05914 R3 2.05379 -0.00000 0.00000 -0.00000 -0.00000 2.05379 R4 2.06173 -0.00000 0.00000 -0.00000 -0.00000 2.06172 R5 2.55659 -0.00001 0.00000 -0.00001 -0.00001 2.55658 R6 2.26152 -0.00000 -0.00000 -0.00000 -0.00000 2.26152 R7 2.07878 -0.00000 0.00000 -0.00001 -0.00001 2.07878 A1 1.93495 0.00000 -0.00000 0.00001 0.00001 1.93496 A2 1.85381 -0.00001 0.00000 -0.00004 -0.00004 1.85377 A3 1.90560 0.00001 0.00000 0.00004 0.00004 1.90564 A4 1.92182 0.00000 -0.00000 0.00001 0.00000 1.92182 A5 1.92781 -0.00000 0.00000 -0.00002 -0.00002 1.92779 A6 1.91846 0.00000 -0.00000 0.00001 0.00000 1.91847 A7 2.04165 -0.00001 0.00000 -0.00004 -0.00004 2.04162 A8 2.19403 0.00014 -0.00000 0.00002 0.00002 2.19405 A9 1.92056 -0.00020 0.00000 0.00017 0.00017 1.92073 A10 2.15986 0.00080 0.00000 -0.00019 -0.00019 2.15967 D1 0.82371 0.00000 0.00000 0.00040 0.00040 0.82411 D2 2.91128 -0.00000 0.00000 0.00039 0.00039 2.91167 D3 -1.30403 -0.00000 0.00000 0.00039 0.00039 -1.30364 D4 -0.87266 0.01319 -0.00000 0.00000 0.00000 -0.87266 D5 2.40683 0.00737 -0.00001 0.00001 -0.00001 2.40683 D6 -2.98564 -0.00650 -0.00002 -0.00002 -0.00004 -2.98568 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000503 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-6.368500D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4425 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3529 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1967 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8646 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2157 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1827 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.112 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4552 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9198 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9782 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.7084 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 110.04 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.751 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.1949 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 166.8042 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.7154 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -50.0 -DE/DX = 0.0132 ! ! D5 D(1,2,3,8) 137.9014 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.0645 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402649 RMS(Int)= 0.00217925 Iteration 2 RMS(Cart)= 0.00001462 RMS(Int)= 0.00217921 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217921 Iteration 1 RMS(Cart)= 0.00144371 RMS(Int)= 0.00078159 Iteration 2 RMS(Cart)= 0.00051778 RMS(Int)= 0.00086685 Iteration 3 RMS(Cart)= 0.00018573 RMS(Int)= 0.00093291 Iteration 4 RMS(Cart)= 0.00006662 RMS(Int)= 0.00096010 Iteration 5 RMS(Cart)= 0.00002390 RMS(Int)= 0.00097025 Iteration 6 RMS(Cart)= 0.00000857 RMS(Int)= 0.00097394 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00097527 Iteration 8 RMS(Cart)= 0.00000110 RMS(Int)= 0.00097575 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048497 -0.053368 0.069010 2 8 0 1.351854 0.068732 0.674881 3 6 0 1.403299 0.061494 2.026768 4 8 0 0.724480 0.725245 2.755362 5 1 0 -0.663533 0.623542 0.540331 6 1 0 0.175105 0.207523 -0.978406 7 1 0 -0.292121 -1.086170 0.156290 8 1 0 2.253717 -0.546999 2.368263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442473 0.000000 3 C 2.383590 1.352885 0.000000 4 O 2.877443 2.270023 1.196749 0.000000 5 H 1.089650 2.094684 2.607141 2.615968 0.000000 6 H 1.086818 2.034050 3.249747 3.809314 1.784082 7 H 1.091018 2.074943 2.773133 3.327143 1.791243 8 H 3.223853 2.014950 1.100042 2.026577 3.636186 6 7 8 6 H 0.000000 7 H 1.783109 0.000000 8 H 4.011249 3.415380 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2850751 6.0957867 5.0871171 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9599586760 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000816 -0.002361 -0.002959 Rot= 0.999999 -0.000933 0.000479 -0.000846 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132260083 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000895333 0.008487975 0.000108670 2 8 -0.002475966 -0.016572941 0.000222196 3 6 0.010648419 0.015702714 -0.000605319 4 8 -0.007492074 -0.007873455 0.000304474 5 1 0.000008358 -0.000045079 -0.000004232 6 1 0.000034009 -0.000002856 0.000002176 7 1 0.000019362 0.000019317 0.000030587 8 1 0.000153225 0.000284326 -0.000058553 ------------------------------------------------------------------- Cartesian Forces: Max 0.016572941 RMS 0.005889113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013028201 RMS 0.003394191 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 312 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03823 0.09978 0.10510 0.15323 Eigenvalues --- 0.16066 0.16752 0.19339 0.24107 0.27732 Eigenvalues --- 0.33463 0.34693 0.34804 0.35030 0.36754 Eigenvalues --- 0.39123 0.919461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.95864939D-06 EMin= 1.90120112D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00215909 RMS(Int)= 0.00000744 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72588 -0.00002 0.00000 0.00019 0.00019 2.72607 R2 2.05914 -0.00004 0.00000 -0.00013 -0.00013 2.05901 R3 2.05379 0.00000 0.00000 -0.00002 -0.00002 2.05377 R4 2.06172 -0.00002 0.00000 -0.00009 -0.00009 2.06164 R5 2.55658 -0.00028 0.00000 -0.00080 -0.00080 2.55578 R6 2.26153 0.00007 0.00000 0.00023 0.00023 2.26176 R7 2.07878 -0.00006 0.00000 -0.00010 -0.00010 2.07868 A1 1.93496 0.00003 0.00000 0.00010 0.00010 1.93505 A2 1.85377 -0.00004 0.00000 -0.00018 -0.00018 1.85359 A3 1.90564 -0.00005 0.00000 -0.00037 -0.00037 1.90527 A4 1.92182 0.00003 0.00000 0.00040 0.00040 1.92223 A5 1.92779 -0.00001 0.00000 -0.00015 -0.00015 1.92764 A6 1.91847 0.00003 0.00000 0.00020 0.00020 1.91867 A7 2.04162 -0.00011 0.00000 -0.00020 -0.00020 2.04142 A8 2.19423 0.00019 0.00000 0.00040 0.00040 2.19462 A9 1.92044 -0.00028 0.00000 -0.00083 -0.00084 1.91960 A10 2.16072 0.00074 0.00000 -0.00044 -0.00045 2.16028 D1 0.82411 -0.00002 0.00000 0.00028 0.00028 0.82439 D2 2.91167 0.00002 0.00000 0.00071 0.00071 2.91238 D3 -1.30364 0.00001 0.00000 0.00065 0.00065 -1.30299 D4 -0.85521 0.01303 0.00000 0.00000 0.00000 -0.85521 D5 2.41659 0.00756 0.00000 0.00724 0.00724 2.42382 D6 -2.99427 -0.00611 0.00000 0.00820 0.00820 -2.98607 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000114 0.000300 YES Maximum Displacement 0.005595 0.001800 NO RMS Displacement 0.002159 0.001200 NO Predicted change in Energy=-2.480446D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048279 -0.053143 0.068890 2 8 0 1.351597 0.067253 0.675423 3 6 0 1.402134 0.059652 2.026920 4 8 0 0.723797 0.723942 2.755668 5 1 0 -0.663100 0.624665 0.539740 6 1 0 0.176017 0.207126 -0.978531 7 1 0 -0.293567 -1.085457 0.156581 8 1 0 2.256140 -0.544038 2.367810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442573 0.000000 3 C 2.383176 1.352463 0.000000 4 O 2.877319 2.269977 1.196869 0.000000 5 H 1.089580 2.094785 2.606940 2.616042 0.000000 6 H 1.086806 2.033991 3.249284 3.809384 1.784266 7 H 1.090972 2.074729 2.772155 3.326290 1.791056 8 H 3.225006 2.013964 1.099988 2.026396 3.637261 6 7 8 6 H 0.000000 7 H 1.783188 0.000000 8 H 4.011130 3.418139 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2855270 6.0973521 5.0872844 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9667782084 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000257 -0.000303 -0.000159 Rot= 1.000000 -0.000118 0.000139 0.000232 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132262559 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000818246 0.008429866 0.000085670 2 8 -0.002781478 -0.016719320 0.000009478 3 6 0.011315662 0.016431382 -0.000370960 4 8 -0.007708044 -0.008150943 0.000252049 5 1 -0.000001195 0.000000692 -0.000000390 6 1 0.000004645 0.000000892 0.000001265 7 1 -0.000005047 0.000002953 -0.000001606 8 1 -0.000006297 0.000004479 0.000024495 ------------------------------------------------------------------- Cartesian Forces: Max 0.016719320 RMS 0.006065957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013211014 RMS 0.003439766 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 312 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.48D-06 DEPred=-2.48D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 8.4853D-01 3.3258D-02 Trust test= 9.98D-01 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03840 0.09982 0.10513 0.15313 Eigenvalues --- 0.16065 0.16750 0.19343 0.24105 0.27741 Eigenvalues --- 0.33455 0.34691 0.34804 0.35030 0.36737 Eigenvalues --- 0.39062 0.919481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.27858088D-08 EMin= 1.90023539D-03 Quartic linear search produced a step of -0.00160. Iteration 1 RMS(Cart)= 0.00026992 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72607 0.00000 -0.00000 0.00000 0.00000 2.72607 R2 2.05901 0.00000 0.00000 0.00000 0.00000 2.05901 R3 2.05377 -0.00000 0.00000 -0.00000 -0.00000 2.05376 R4 2.06164 -0.00000 0.00000 -0.00000 -0.00000 2.06164 R5 2.55578 -0.00001 0.00000 -0.00001 -0.00001 2.55578 R6 2.26176 -0.00000 -0.00000 -0.00000 -0.00000 2.26175 R7 2.07868 -0.00000 0.00000 -0.00001 -0.00001 2.07867 A1 1.93505 0.00000 -0.00000 0.00001 0.00001 1.93506 A2 1.85359 -0.00001 0.00000 -0.00004 -0.00004 1.85355 A3 1.90527 0.00001 0.00000 0.00004 0.00004 1.90531 A4 1.92223 0.00000 -0.00000 0.00001 0.00001 1.92223 A5 1.92764 -0.00000 0.00000 -0.00002 -0.00002 1.92762 A6 1.91867 0.00000 -0.00000 0.00001 0.00001 1.91868 A7 2.04142 -0.00001 0.00000 -0.00004 -0.00004 2.04138 A8 2.19462 0.00014 -0.00000 0.00002 0.00002 2.19465 A9 1.91960 -0.00020 0.00000 0.00017 0.00017 1.91978 A10 2.16028 0.00080 0.00000 -0.00019 -0.00019 2.16009 D1 0.82439 0.00000 -0.00000 0.00055 0.00055 0.82495 D2 2.91238 -0.00000 -0.00000 0.00054 0.00054 2.91292 D3 -1.30299 -0.00000 -0.00000 0.00055 0.00055 -1.30244 D4 -0.85521 0.01321 -0.00000 0.00000 0.00000 -0.85521 D5 2.42382 0.00739 -0.00001 0.00000 -0.00001 2.42381 D6 -2.98607 -0.00651 -0.00001 -0.00002 -0.00004 -2.98610 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000678 0.001800 YES RMS Displacement 0.000270 0.001200 YES Predicted change in Energy=-6.665217D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4426 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0896 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.091 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3525 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1969 -DE/DX = 0.0 ! ! R7 R(3,8) 1.1 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8704 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.2029 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1638 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1354 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4458 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9317 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9648 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.7427 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.9852 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.7748 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.2341 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 166.867 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.6555 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -49.0 -DE/DX = 0.0132 ! ! D5 D(1,2,3,8) 138.8747 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.089 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402422 RMS(Int)= 0.00217965 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00217961 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00217961 Iteration 1 RMS(Cart)= 0.00144343 RMS(Int)= 0.00078202 Iteration 2 RMS(Cart)= 0.00051786 RMS(Int)= 0.00086734 Iteration 3 RMS(Cart)= 0.00018583 RMS(Int)= 0.00093348 Iteration 4 RMS(Cart)= 0.00006668 RMS(Int)= 0.00096070 Iteration 5 RMS(Cart)= 0.00002393 RMS(Int)= 0.00097087 Iteration 6 RMS(Cart)= 0.00000859 RMS(Int)= 0.00097457 Iteration 7 RMS(Cart)= 0.00000308 RMS(Int)= 0.00097590 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00097638 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048296 -0.052405 0.069307 2 8 0 1.352415 0.064393 0.674828 3 6 0 1.403648 0.059654 2.026309 4 8 0 0.716754 0.715716 2.754498 5 1 0 -0.660092 0.629575 0.538645 6 1 0 0.176572 0.204468 -0.978885 7 1 0 -0.297713 -1.083070 0.160004 8 1 0 2.261418 -0.538332 2.367795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442575 0.000000 3 C 2.383148 1.352459 0.000000 4 O 2.871776 2.270091 1.196871 0.000000 5 H 1.089582 2.094794 2.607101 2.610197 0.000000 6 H 1.086805 2.033961 3.249289 3.806747 1.784271 7 H 1.090971 2.074762 2.771920 3.316048 1.791044 8 H 3.227550 2.013877 1.099986 2.026860 3.639370 6 7 8 6 H 0.000000 7 H 1.783191 0.000000 8 H 4.012306 3.423482 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2072540 6.1161666 5.0913529 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9899650960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000799 -0.002306 -0.002913 Rot= 0.999999 -0.000963 0.000473 -0.000865 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132619804 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000850506 0.008493786 0.000093674 2 8 -0.002501647 -0.016640069 0.000252182 3 6 0.010550979 0.015870729 -0.000627665 4 8 -0.007405738 -0.007978699 0.000311141 5 1 0.000007647 -0.000045049 -0.000004027 6 1 0.000035784 -0.000002948 0.000002447 7 1 0.000016131 0.000020244 0.000030373 8 1 0.000147350 0.000282006 -0.000058125 ------------------------------------------------------------------- Cartesian Forces: Max 0.016640069 RMS 0.005910437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013039081 RMS 0.003397338 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 313 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03839 0.09982 0.10513 0.15324 Eigenvalues --- 0.16066 0.16750 0.19343 0.24104 0.27740 Eigenvalues --- 0.33455 0.34691 0.34804 0.35030 0.36737 Eigenvalues --- 0.39062 0.919481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.81905761D-06 EMin= 1.90027868D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00234670 RMS(Int)= 0.00000772 Iteration 2 RMS(Cart)= 0.00000672 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72607 -0.00002 0.00000 0.00018 0.00018 2.72625 R2 2.05901 -0.00004 0.00000 -0.00013 -0.00013 2.05888 R3 2.05376 0.00000 0.00000 -0.00002 -0.00002 2.05374 R4 2.06164 -0.00002 0.00000 -0.00008 -0.00008 2.06155 R5 2.55578 -0.00028 0.00000 -0.00080 -0.00080 2.55498 R6 2.26176 0.00007 0.00000 0.00022 0.00022 2.26198 R7 2.07867 -0.00006 0.00000 -0.00010 -0.00010 2.07857 A1 1.93506 0.00003 0.00000 0.00010 0.00010 1.93516 A2 1.85355 -0.00004 0.00000 -0.00023 -0.00023 1.85332 A3 1.90531 -0.00004 0.00000 -0.00031 -0.00031 1.90500 A4 1.92223 0.00003 0.00000 0.00042 0.00042 1.92265 A5 1.92762 -0.00001 0.00000 -0.00019 -0.00019 1.92743 A6 1.91868 0.00003 0.00000 0.00021 0.00021 1.91888 A7 2.04138 -0.00011 0.00000 -0.00023 -0.00023 2.04115 A8 2.19482 0.00018 0.00000 0.00039 0.00038 2.19520 A9 1.91949 -0.00027 0.00000 -0.00080 -0.00081 1.91868 A10 2.16114 0.00074 0.00000 -0.00043 -0.00044 2.16070 D1 0.82495 -0.00001 0.00000 0.00117 0.00117 0.82612 D2 2.91292 0.00002 0.00000 0.00159 0.00159 2.91451 D3 -1.30244 0.00001 0.00000 0.00155 0.00155 -1.30089 D4 -0.83776 0.01304 0.00000 0.00000 0.00000 -0.83776 D5 2.43358 0.00757 0.00000 0.00710 0.00710 2.44068 D6 -2.99470 -0.00612 0.00000 0.00805 0.00805 -2.98664 Item Value Threshold Converged? Maximum Force 0.000307 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.005740 0.001800 NO RMS Displacement 0.002346 0.001200 NO Predicted change in Energy=-2.411104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048097 -0.052095 0.069201 2 8 0 1.352160 0.063272 0.675348 3 6 0 1.402515 0.057753 2.026436 4 8 0 0.715863 0.713891 2.754979 5 1 0 -0.659638 0.631012 0.537725 6 1 0 0.177564 0.203658 -0.979105 7 1 0 -0.299212 -1.082198 0.160772 8 1 0 2.263947 -0.535294 2.367143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442672 0.000000 3 C 2.382705 1.352038 0.000000 4 O 2.871593 2.270032 1.196989 0.000000 5 H 1.089514 2.094898 2.607175 2.610571 0.000000 6 H 1.086792 2.033863 3.248857 3.807031 1.784464 7 H 1.090927 2.074589 2.770571 3.314547 1.790835 8 H 3.228624 2.012911 1.099933 2.026684 3.640658 6 7 8 6 H 0.000000 7 H 1.783273 0.000000 8 H 4.012035 3.425925 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.2070220 6.1179235 5.0916515 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.9972386763 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000253 -0.000147 -0.000171 Rot= 1.000000 -0.000234 0.000139 0.000119 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132622212 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779128 0.008435797 0.000072027 2 8 -0.002794012 -0.016788521 0.000035157 3 6 0.011192429 0.016599316 -0.000388957 4 8 -0.007611048 -0.008256151 0.000258772 5 1 -0.000001429 0.000000883 -0.000000634 6 1 0.000005133 0.000001072 0.000001345 7 1 -0.000005604 0.000003442 -0.000001727 8 1 -0.000006342 0.000004162 0.000024017 ------------------------------------------------------------------- Cartesian Forces: Max 0.016788521 RMS 0.006084666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013216766 RMS 0.003441619 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 313 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.41D-06 DEPred=-2.41D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-02 DXNew= 8.4853D-01 3.3375D-02 Trust test= 9.99D-01 RLast= 1.11D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.03859 0.09986 0.10516 0.15314 Eigenvalues --- 0.16065 0.16748 0.19345 0.24100 0.27752 Eigenvalues --- 0.33447 0.34689 0.34804 0.35031 0.36717 Eigenvalues --- 0.38999 0.919491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.39101973D-08 EMin= 1.89712575D-03 Quartic linear search produced a step of -0.00108. Iteration 1 RMS(Cart)= 0.00035230 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72625 0.00000 -0.00000 0.00000 0.00000 2.72626 R2 2.05888 0.00000 0.00000 0.00000 0.00000 2.05888 R3 2.05374 -0.00000 0.00000 -0.00000 -0.00000 2.05374 R4 2.06155 -0.00000 0.00000 -0.00000 -0.00000 2.06155 R5 2.55498 -0.00001 0.00000 -0.00001 -0.00001 2.55498 R6 2.26198 -0.00000 -0.00000 -0.00000 -0.00000 2.26198 R7 2.07857 -0.00000 0.00000 -0.00001 -0.00001 2.07856 A1 1.93516 0.00000 -0.00000 0.00001 0.00001 1.93517 A2 1.85332 -0.00001 0.00000 -0.00004 -0.00004 1.85327 A3 1.90500 0.00001 0.00000 0.00004 0.00005 1.90504 A4 1.92265 0.00000 -0.00000 0.00001 0.00001 1.92266 A5 1.92743 -0.00000 0.00000 -0.00003 -0.00003 1.92741 A6 1.91888 0.00000 -0.00000 0.00001 0.00001 1.91889 A7 2.04115 -0.00001 0.00000 -0.00004 -0.00004 2.04111 A8 2.19520 0.00014 -0.00000 0.00002 0.00002 2.19522 A9 1.91868 -0.00020 0.00000 0.00017 0.00017 1.91884 A10 2.16070 0.00079 0.00000 -0.00019 -0.00019 2.16051 D1 0.82612 0.00000 -0.00000 0.00072 0.00072 0.82684 D2 2.91451 -0.00000 -0.00000 0.00071 0.00071 2.91522 D3 -1.30089 -0.00000 -0.00000 0.00072 0.00071 -1.30018 D4 -0.83776 0.01322 -0.00000 0.00000 0.00000 -0.83776 D5 2.44068 0.00740 -0.00001 -0.00000 -0.00001 2.44067 D6 -2.98664 -0.00651 -0.00001 -0.00003 -0.00004 -2.98668 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000868 0.001800 YES RMS Displacement 0.000352 0.001200 YES Predicted change in Energy=-7.007358D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4427 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0895 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.352 -DE/DX = 0.0 ! ! R6 R(3,4) 1.197 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8767 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1872 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1484 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.1597 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4339 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9439 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9492 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.7759 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.932 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.7991 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.333 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 166.9892 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.5356 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -48.0 -DE/DX = 0.0132 ! ! D5 D(1,2,3,8) 139.8406 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.1221 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00402201 RMS(Int)= 0.00218006 Iteration 2 RMS(Cart)= 0.00001464 RMS(Int)= 0.00218002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218002 Iteration 1 RMS(Cart)= 0.00144316 RMS(Int)= 0.00078246 Iteration 2 RMS(Cart)= 0.00051796 RMS(Int)= 0.00086783 Iteration 3 RMS(Cart)= 0.00018593 RMS(Int)= 0.00093404 Iteration 4 RMS(Cart)= 0.00006674 RMS(Int)= 0.00096131 Iteration 5 RMS(Cart)= 0.00002396 RMS(Int)= 0.00097150 Iteration 6 RMS(Cart)= 0.00000860 RMS(Int)= 0.00097520 Iteration 7 RMS(Cart)= 0.00000309 RMS(Int)= 0.00097654 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00097702 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048118 -0.051341 0.069612 2 8 0 1.352953 0.060473 0.674766 3 6 0 1.404005 0.057760 2.025834 4 8 0 0.708885 0.705489 2.753873 5 1 0 -0.656607 0.635972 0.536524 6 1 0 0.178124 0.200893 -0.979479 7 1 0 -0.303359 -1.079748 0.164290 8 1 0 2.269178 -0.529500 2.367079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442674 0.000000 3 C 2.382675 1.352035 0.000000 4 O 2.866124 2.270145 1.196991 0.000000 5 H 1.089516 2.094909 2.607393 2.605003 0.000000 6 H 1.086791 2.033831 3.248873 3.804503 1.784470 7 H 1.090927 2.074623 2.770265 3.304187 1.790820 8 H 3.231115 2.012824 1.099930 2.027146 3.642729 6 7 8 6 H 0.000000 7 H 1.783276 0.000000 8 H 4.013157 3.431181 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1307124 6.1365739 5.0956559 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0201877450 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000784 -0.002248 -0.002868 Rot= 0.999999 -0.000995 0.000467 -0.000886 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132979579 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000808205 0.008489831 0.000081758 2 8 -0.002516778 -0.016689601 0.000276122 3 6 0.010433260 0.016024286 -0.000644272 4 8 -0.007306981 -0.008077595 0.000314883 5 1 0.000006879 -0.000044880 -0.000003789 6 1 0.000037548 -0.000002974 0.000002722 7 1 0.000012784 0.000021311 0.000030139 8 1 0.000141493 0.000279621 -0.000057562 ------------------------------------------------------------------- Cartesian Forces: Max 0.016689601 RMS 0.005925163 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013036613 RMS 0.003397012 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 314 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00190 0.03859 0.09986 0.10517 0.15325 Eigenvalues --- 0.16065 0.16748 0.19345 0.24099 0.27751 Eigenvalues --- 0.33447 0.34689 0.34804 0.35031 0.36717 Eigenvalues --- 0.38999 0.919491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.69199008D-06 EMin= 1.89716019D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00262799 RMS(Int)= 0.00000821 Iteration 2 RMS(Cart)= 0.00000733 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72626 -0.00002 0.00000 0.00018 0.00018 2.72644 R2 2.05889 -0.00003 0.00000 -0.00012 -0.00012 2.05876 R3 2.05374 0.00000 0.00000 -0.00003 -0.00003 2.05371 R4 2.06155 -0.00002 0.00000 -0.00008 -0.00008 2.06147 R5 2.55498 -0.00028 0.00000 -0.00080 -0.00080 2.55418 R6 2.26198 0.00006 0.00000 0.00022 0.00022 2.26220 R7 2.07857 -0.00006 0.00000 -0.00010 -0.00010 2.07847 A1 1.93517 0.00003 0.00000 0.00011 0.00011 1.93529 A2 1.85327 -0.00004 0.00000 -0.00028 -0.00028 1.85299 A3 1.90504 -0.00004 0.00000 -0.00025 -0.00025 1.90480 A4 1.92266 0.00003 0.00000 0.00043 0.00043 1.92309 A5 1.92741 -0.00002 0.00000 -0.00023 -0.00023 1.92718 A6 1.91889 0.00003 0.00000 0.00021 0.00021 1.91910 A7 2.04111 -0.00012 0.00000 -0.00027 -0.00027 2.04083 A8 2.19540 0.00018 0.00000 0.00037 0.00036 2.19576 A9 1.91856 -0.00027 0.00000 -0.00077 -0.00078 1.91778 A10 2.16156 0.00074 0.00000 -0.00042 -0.00043 2.16114 D1 0.82684 -0.00001 0.00000 0.00216 0.00216 0.82900 D2 2.91522 0.00002 0.00000 0.00257 0.00257 2.91779 D3 -1.30018 0.00001 0.00000 0.00254 0.00254 -1.29764 D4 -0.82031 0.01304 0.00000 0.00000 0.00000 -0.82030 D5 2.45044 0.00757 0.00000 0.00697 0.00697 2.45741 D6 -2.99528 -0.00612 0.00000 0.00791 0.00791 -2.98737 Item Value Threshold Converged? Maximum Force 0.000303 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.005915 0.001800 NO RMS Displacement 0.002628 0.001200 NO Predicted change in Energy=-2.348003D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047940 -0.050935 0.069520 2 8 0 1.352703 0.059749 0.675261 3 6 0 1.402903 0.055789 2.025937 4 8 0 0.707765 0.703075 2.754545 5 1 0 -0.656127 0.637761 0.535231 6 1 0 0.179201 0.199624 -0.979800 7 1 0 -0.304919 -1.078694 0.165588 8 1 0 2.271830 -0.526370 2.366217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442767 0.000000 3 C 2.382201 1.351614 0.000000 4 O 2.865878 2.270073 1.197107 0.000000 5 H 1.089449 2.095019 2.607777 2.605728 0.000000 6 H 1.086776 2.033691 3.248475 3.805020 1.784673 7 H 1.090884 2.074494 2.768502 3.301957 1.790587 8 H 3.232111 2.011880 1.099878 2.026975 3.644261 6 7 8 6 H 0.000000 7 H 1.783363 0.000000 8 H 4.012729 3.433287 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.1297477 6.1385416 5.0960938 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0279393680 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000247 0.000027 -0.000185 Rot= 1.000000 -0.000364 0.000139 -0.000007 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.132981925 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000743063 0.008432462 0.000061861 2 8 -0.002795235 -0.016840869 0.000054263 3 6 0.011048442 0.016753731 -0.000400492 4 8 -0.007501461 -0.008355503 0.000262223 5 1 -0.000001693 0.000001127 -0.000000913 6 1 0.000005646 0.000001304 0.000001421 7 1 -0.000006208 0.000004014 -0.000001886 8 1 -0.000006427 0.000003735 0.000023522 ------------------------------------------------------------------- Cartesian Forces: Max 0.016840869 RMS 0.006097012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013209633 RMS 0.003440116 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 314 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.35D-06 DEPred=-2.35D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 8.4853D-01 3.4337D-02 Trust test= 9.99D-01 RLast= 1.14D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.03885 0.09991 0.10521 0.15315 Eigenvalues --- 0.16064 0.16745 0.19347 0.24093 0.27766 Eigenvalues --- 0.33437 0.34686 0.34805 0.35031 0.36691 Eigenvalues --- 0.38934 0.919511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54212171D-08 EMin= 1.89067558D-03 Quartic linear search produced a step of -0.00040. Iteration 1 RMS(Cart)= 0.00043493 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72644 0.00000 -0.00000 0.00000 0.00000 2.72644 R2 2.05876 0.00000 0.00000 0.00000 0.00000 2.05876 R3 2.05371 -0.00000 0.00000 -0.00000 -0.00000 2.05371 R4 2.06147 -0.00000 0.00000 -0.00000 -0.00000 2.06147 R5 2.55418 -0.00001 0.00000 -0.00001 -0.00001 2.55417 R6 2.26220 -0.00000 -0.00000 -0.00000 -0.00000 2.26220 R7 2.07847 -0.00000 0.00000 -0.00001 -0.00001 2.07846 A1 1.93529 0.00000 -0.00000 0.00001 0.00001 1.93530 A2 1.85299 -0.00001 0.00000 -0.00005 -0.00005 1.85294 A3 1.90480 0.00001 0.00000 0.00005 0.00005 1.90484 A4 1.92309 0.00000 -0.00000 0.00001 0.00001 1.92310 A5 1.92718 -0.00000 0.00000 -0.00003 -0.00003 1.92715 A6 1.91910 0.00000 -0.00000 0.00001 0.00001 1.91911 A7 2.04083 -0.00001 0.00000 -0.00004 -0.00004 2.04079 A8 2.19576 0.00014 -0.00000 0.00002 0.00002 2.19578 A9 1.91778 -0.00020 0.00000 0.00017 0.00017 1.91794 A10 2.16114 0.00079 0.00000 -0.00019 -0.00019 2.16095 D1 0.82900 0.00000 -0.00000 0.00088 0.00088 0.82988 D2 2.91779 -0.00000 -0.00000 0.00087 0.00087 2.91866 D3 -1.29764 -0.00000 -0.00000 0.00088 0.00088 -1.29675 D4 -0.82030 0.01321 -0.00000 0.00000 0.00000 -0.82030 D5 2.45741 0.00740 -0.00000 -0.00001 -0.00001 2.45740 D6 -2.98737 -0.00650 -0.00000 -0.00004 -0.00004 -2.98741 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001060 0.001800 YES RMS Displacement 0.000435 0.001200 YES Predicted change in Energy=-7.426698D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4428 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0909 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3516 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1971 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0999 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8838 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1685 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1368 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.185 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4192 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9566 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9311 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8077 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.8804 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.8239 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.498 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.1772 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.3491 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -47.0 -DE/DX = 0.0132 ! ! D5 D(1,2,3,8) 140.7992 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.1637 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401987 RMS(Int)= 0.00218046 Iteration 2 RMS(Cart)= 0.00001465 RMS(Int)= 0.00218042 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218042 Iteration 1 RMS(Cart)= 0.00144292 RMS(Int)= 0.00078289 Iteration 2 RMS(Cart)= 0.00051806 RMS(Int)= 0.00086833 Iteration 3 RMS(Cart)= 0.00018603 RMS(Int)= 0.00093460 Iteration 4 RMS(Cart)= 0.00006681 RMS(Int)= 0.00096191 Iteration 5 RMS(Cart)= 0.00002399 RMS(Int)= 0.00097212 Iteration 6 RMS(Cart)= 0.00000862 RMS(Int)= 0.00097584 Iteration 7 RMS(Cart)= 0.00000309 RMS(Int)= 0.00097718 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00097766 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047964 -0.050165 0.069924 2 8 0 1.353473 0.057012 0.674692 3 6 0 1.404370 0.055802 2.025343 4 8 0 0.700858 0.694494 2.753500 5 1 0 -0.653073 0.642769 0.533923 6 1 0 0.179761 0.196752 -0.980190 7 1 0 -0.309066 -1.076177 0.169200 8 1 0 2.277009 -0.520486 2.366108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442770 0.000000 3 C 2.382169 1.351611 0.000000 4 O 2.860484 2.270184 1.197108 0.000000 5 H 1.089452 2.095031 2.608052 2.600448 0.000000 6 H 1.086774 2.033657 3.248502 3.802595 1.784680 7 H 1.090884 2.074531 2.768124 3.291479 1.790569 8 H 3.234548 2.011793 1.099876 2.027437 3.646292 6 7 8 6 H 0.000000 7 H 1.783367 0.000000 8 H 4.013800 3.438457 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.0553720 6.1570237 5.1000355 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0506499942 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000770 -0.002188 -0.002824 Rot= 0.999999 -0.001028 0.000461 -0.000906 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133339065 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000768852 0.008476601 0.000073162 2 8 -0.002520840 -0.016722282 0.000293227 3 6 0.010295413 0.016163951 -0.000654206 4 8 -0.007196038 -0.008170421 0.000315242 5 1 0.000006082 -0.000044551 -0.000003503 6 1 0.000039222 -0.000002944 0.000002983 7 1 0.000009375 0.000022479 0.000029924 8 1 0.000135637 0.000277167 -0.000056828 ------------------------------------------------------------------- Cartesian Forces: Max 0.016722282 RMS 0.005933531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013021448 RMS 0.003393381 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 315 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00189 0.03884 0.09991 0.10521 0.15326 Eigenvalues --- 0.16065 0.16745 0.19347 0.24092 0.27765 Eigenvalues --- 0.33436 0.34686 0.34805 0.35031 0.36691 Eigenvalues --- 0.38935 0.919511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.57926676D-06 EMin= 1.89069947D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00300746 RMS(Int)= 0.00000900 Iteration 2 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000257 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000257 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72644 -0.00002 0.00000 0.00017 0.00017 2.72661 R2 2.05877 -0.00003 0.00000 -0.00012 -0.00012 2.05865 R3 2.05371 0.00000 0.00000 -0.00003 -0.00003 2.05368 R4 2.06147 -0.00002 0.00000 -0.00008 -0.00008 2.06139 R5 2.55417 -0.00028 0.00000 -0.00080 -0.00080 2.55338 R6 2.26221 0.00006 0.00000 0.00022 0.00022 2.26242 R7 2.07846 -0.00006 0.00000 -0.00010 -0.00010 2.07837 A1 1.93530 0.00003 0.00000 0.00012 0.00012 1.93542 A2 1.85294 -0.00005 0.00000 -0.00034 -0.00034 1.85261 A3 1.90485 -0.00003 0.00000 -0.00018 -0.00018 1.90467 A4 1.92310 0.00003 0.00000 0.00045 0.00045 1.92355 A5 1.92715 -0.00002 0.00000 -0.00028 -0.00028 1.92687 A6 1.91911 0.00003 0.00000 0.00022 0.00022 1.91934 A7 2.04079 -0.00012 0.00000 -0.00032 -0.00032 2.04047 A8 2.19595 0.00017 0.00000 0.00034 0.00034 2.19629 A9 1.91766 -0.00027 0.00000 -0.00074 -0.00075 1.91691 A10 2.16199 0.00073 0.00000 -0.00041 -0.00041 2.16158 D1 0.82988 -0.00001 0.00000 0.00327 0.00327 0.83315 D2 2.91866 0.00002 0.00000 0.00367 0.00367 2.92234 D3 -1.29675 0.00001 0.00000 0.00366 0.00366 -1.29310 D4 -0.80285 0.01302 0.00000 0.00000 0.00000 -0.80285 D5 2.46717 0.00756 0.00000 0.00684 0.00684 2.47401 D6 -2.99600 -0.00612 0.00000 0.00776 0.00776 -2.98824 Item Value Threshold Converged? Maximum Force 0.000298 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.006128 0.001800 NO RMS Displacement 0.003007 0.001200 NO Predicted change in Energy=-2.292056D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047809 -0.049650 0.069847 2 8 0 1.353229 0.056728 0.675161 3 6 0 1.403299 0.053748 2.025420 4 8 0 0.699487 0.691408 2.754379 5 1 0 -0.652562 0.644952 0.532206 6 1 0 0.180929 0.194967 -0.980622 7 1 0 -0.310695 -1.074911 0.171089 8 1 0 2.279801 -0.517243 2.365020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442859 0.000000 3 C 2.381661 1.351190 0.000000 4 O 2.860168 2.270098 1.197223 0.000000 5 H 1.089388 2.095147 2.608787 2.601585 0.000000 6 H 1.086758 2.033474 3.248141 3.803365 1.784892 7 H 1.090842 2.074449 2.765897 3.288424 1.790309 8 H 3.235468 2.010871 1.099825 2.027271 3.648103 6 7 8 6 H 0.000000 7 H 1.783458 0.000000 8 H 4.013207 3.440203 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 22.0536181 6.1592247 5.1006219 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0589085724 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000240 0.000222 -0.000202 Rot= 1.000000 -0.000510 0.000140 -0.000148 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133341357 A.U. after 8 cycles NFock= 8 Conv=0.56D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000710566 0.008420261 0.000055590 2 8 -0.002784476 -0.016877148 0.000065944 3 6 0.010883795 0.016895324 -0.000404584 4 8 -0.007379518 -0.008449323 0.000261878 5 1 -0.000001993 0.000001435 -0.000001233 6 1 0.000006178 0.000001602 0.000001488 7 1 -0.000006858 0.000004682 -0.000002095 8 1 -0.000006563 0.000003167 0.000023012 ------------------------------------------------------------------- Cartesian Forces: Max 0.016895324 RMS 0.006103260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013190332 RMS 0.003435445 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 315 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.29D-06 DEPred=-2.29D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 8.4853D-01 3.6345D-02 Trust test= 1.00D+00 RLast= 1.21D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.03918 0.09996 0.10526 0.15316 Eigenvalues --- 0.16064 0.16741 0.19347 0.24083 0.27784 Eigenvalues --- 0.33425 0.34682 0.34806 0.35031 0.36658 Eigenvalues --- 0.38869 0.919521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.71935613D-08 EMin= 1.87946171D-03 Quartic linear search produced a step of 0.00046. Iteration 1 RMS(Cart)= 0.00051149 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 0.00000 0.00000 0.00000 0.00000 2.72661 R2 2.05865 0.00000 -0.00000 0.00000 0.00000 2.05865 R3 2.05368 -0.00000 -0.00000 -0.00000 -0.00000 2.05367 R4 2.06139 -0.00000 -0.00000 -0.00000 -0.00000 2.06139 R5 2.55338 -0.00001 -0.00000 -0.00001 -0.00001 2.55337 R6 2.26242 -0.00000 0.00000 -0.00000 -0.00000 2.26242 R7 2.07837 0.00000 -0.00000 -0.00001 -0.00001 2.07836 A1 1.93542 0.00000 0.00000 0.00001 0.00001 1.93544 A2 1.85261 -0.00001 -0.00000 -0.00005 -0.00005 1.85256 A3 1.90467 0.00001 -0.00000 0.00005 0.00005 1.90472 A4 1.92355 0.00000 0.00000 0.00001 0.00001 1.92356 A5 1.92687 -0.00000 -0.00000 -0.00004 -0.00004 1.92683 A6 1.91934 0.00000 0.00000 0.00001 0.00001 1.91935 A7 2.04047 -0.00001 -0.00000 -0.00005 -0.00005 2.04043 A8 2.19629 0.00013 0.00000 0.00002 0.00002 2.19631 A9 1.91691 -0.00020 -0.00000 0.00017 0.00017 1.91707 A10 2.16158 0.00079 -0.00000 -0.00018 -0.00018 2.16140 D1 0.83315 0.00001 0.00000 0.00103 0.00104 0.83418 D2 2.92234 -0.00000 0.00000 0.00102 0.00102 2.92336 D3 -1.29310 -0.00000 0.00000 0.00104 0.00104 -1.29206 D4 -0.80285 0.01319 0.00000 0.00000 0.00000 -0.80285 D5 2.47401 0.00739 0.00000 -0.00002 -0.00001 2.47400 D6 -2.98824 -0.00650 0.00000 -0.00005 -0.00004 -2.98828 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001241 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-7.974472D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0868 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3512 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1972 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8915 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1466 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1293 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.2111 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.4014 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9699 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.9105 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8381 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.8306 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.8493 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 47.7358 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.4375 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -74.089 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -46.0 -DE/DX = 0.0132 ! ! D5 D(1,2,3,8) 141.7505 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.2134 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401780 RMS(Int)= 0.00218087 Iteration 2 RMS(Cart)= 0.00001466 RMS(Int)= 0.00218083 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218083 Iteration 1 RMS(Cart)= 0.00144270 RMS(Int)= 0.00078332 Iteration 2 RMS(Cart)= 0.00051817 RMS(Int)= 0.00086882 Iteration 3 RMS(Cart)= 0.00018614 RMS(Int)= 0.00093517 Iteration 4 RMS(Cart)= 0.00006687 RMS(Int)= 0.00096252 Iteration 5 RMS(Cart)= 0.00002402 RMS(Int)= 0.00097275 Iteration 6 RMS(Cart)= 0.00000863 RMS(Int)= 0.00097647 Iteration 7 RMS(Cart)= 0.00000310 RMS(Int)= 0.00097782 Iteration 8 RMS(Cart)= 0.00000111 RMS(Int)= 0.00097830 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047836 -0.048867 0.070245 2 8 0 1.353980 0.054050 0.674602 3 6 0 1.404741 0.053768 2.024835 4 8 0 0.692658 0.682653 2.753387 5 1 0 -0.649483 0.649999 0.530794 6 1 0 0.181484 0.191993 -0.981023 7 1 0 -0.314842 -1.072327 0.174787 8 1 0 2.284922 -0.511269 2.364873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442861 0.000000 3 C 2.381627 1.351187 0.000000 4 O 2.854850 2.270206 1.197224 0.000000 5 H 1.089391 2.095160 2.609116 2.596599 0.000000 6 H 1.086756 2.033437 3.248175 3.801034 1.784899 7 H 1.090841 2.074489 2.765453 3.277833 1.790289 8 H 3.237851 2.010784 1.099823 2.027732 3.650084 6 7 8 6 H 0.000000 7 H 1.783463 0.000000 8 H 4.014230 3.445291 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9811465 6.1775353 5.1045030 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0813851011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000758 -0.002130 -0.002782 Rot= 0.999999 -0.001058 0.000455 -0.000925 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133697941 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000732853 0.008454634 0.000068114 2 8 -0.002513353 -0.016738947 0.000302702 3 6 0.010137628 0.016290383 -0.000656507 4 8 -0.007073151 -0.008257490 0.000311752 5 1 0.000005285 -0.000044043 -0.000003150 6 1 0.000040720 -0.000002865 0.000003209 7 1 0.000005967 0.000023702 0.000029766 8 1 0.000129757 0.000274626 -0.000055886 ------------------------------------------------------------------- Cartesian Forces: Max 0.016738947 RMS 0.005935823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012994299 RMS 0.003386629 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 316 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00188 0.03917 0.09996 0.10526 0.15327 Eigenvalues --- 0.16064 0.16742 0.19346 0.24082 0.27783 Eigenvalues --- 0.33425 0.34682 0.34806 0.35031 0.36659 Eigenvalues --- 0.38870 0.919521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.48275010D-06 EMin= 1.87947344D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00348649 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00000961 RMS(Int)= 0.00000248 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000248 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 -0.00003 0.00000 0.00016 0.00016 2.72678 R2 2.05865 -0.00003 0.00000 -0.00011 -0.00011 2.05854 R3 2.05367 0.00000 0.00000 -0.00003 -0.00003 2.05364 R4 2.06139 -0.00002 0.00000 -0.00008 -0.00008 2.06131 R5 2.55337 -0.00028 0.00000 -0.00079 -0.00079 2.55258 R6 2.26243 0.00006 0.00000 0.00021 0.00021 2.26264 R7 2.07836 -0.00005 0.00000 -0.00009 -0.00009 2.07827 A1 1.93544 0.00003 0.00000 0.00013 0.00013 1.93557 A2 1.85256 -0.00005 0.00000 -0.00039 -0.00039 1.85217 A3 1.90472 -0.00002 0.00000 -0.00011 -0.00011 1.90461 A4 1.92356 0.00003 0.00000 0.00046 0.00046 1.92402 A5 1.92683 -0.00002 0.00000 -0.00033 -0.00033 1.92650 A6 1.91935 0.00003 0.00000 0.00023 0.00023 1.91958 A7 2.04043 -0.00012 0.00000 -0.00036 -0.00036 2.04007 A8 2.19648 0.00017 0.00000 0.00032 0.00031 2.19679 A9 1.91679 -0.00026 0.00000 -0.00071 -0.00072 1.91607 A10 2.16243 0.00073 0.00000 -0.00039 -0.00040 2.16203 D1 0.83418 -0.00001 0.00000 0.00451 0.00451 0.83869 D2 2.92336 0.00002 0.00000 0.00490 0.00490 2.92826 D3 -1.29206 0.00001 0.00000 0.00491 0.00491 -1.28715 D4 -0.78540 0.01299 0.00000 0.00000 0.00000 -0.78540 D5 2.48378 0.00754 0.00000 0.00671 0.00671 2.49050 D6 -2.99687 -0.00611 0.00000 0.00763 0.00763 -2.98925 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000110 0.000300 YES Maximum Displacement 0.007275 0.001800 NO RMS Displacement 0.003486 0.001200 NO Predicted change in Energy=-2.244192D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047705 -0.048228 0.070181 2 8 0 1.353744 0.054257 0.675043 3 6 0 1.403701 0.051619 2.024883 4 8 0 0.691010 0.678803 2.754491 5 1 0 -0.648934 0.652623 0.528593 6 1 0 0.182746 0.189632 -0.981573 7 1 0 -0.316548 -1.070814 0.177337 8 1 0 2.287872 -0.507891 2.363545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442947 0.000000 3 C 2.381083 1.350767 0.000000 4 O 2.854458 2.270105 1.197337 0.000000 5 H 1.089330 2.095283 2.610249 2.598222 0.000000 6 H 1.086738 2.033209 3.247854 3.802077 1.785120 7 H 1.090800 2.074457 2.762705 3.273845 1.789999 8 H 3.238696 2.009886 1.099773 2.027572 3.652215 6 7 8 6 H 0.000000 7 H 1.783562 0.000000 8 H 4.013465 3.446649 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9785383 6.1799956 5.1052489 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.0901871124 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000231 0.000441 -0.000224 Rot= 1.000000 -0.000674 0.000142 -0.000306 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.133700188 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000682109 0.008399684 0.000053553 2 8 -0.002761137 -0.016898229 0.000069347 3 6 0.010698612 0.017024853 -0.000400200 4 8 -0.007245446 -0.008537969 0.000257206 5 1 -0.000002319 0.000001817 -0.000001589 6 1 0.000006687 0.000001977 0.000001531 7 1 -0.000007526 0.000005437 -0.000002350 8 1 -0.000006761 0.000002431 0.000022503 ------------------------------------------------------------------- Cartesian Forces: Max 0.017024853 RMS 0.006103715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013159640 RMS 0.003427806 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 316 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.25D-06 DEPred=-2.24D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 8.4853D-01 3.9555D-02 Trust test= 1.00D+00 RLast= 1.32D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.03962 0.10003 0.10532 0.15318 Eigenvalues --- 0.16063 0.16737 0.19345 0.24069 0.27806 Eigenvalues --- 0.33411 0.34677 0.34807 0.35031 0.36618 Eigenvalues --- 0.38808 0.919531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.90811376D-08 EMin= 1.86182272D-03 Quartic linear search produced a step of 0.00152. Iteration 1 RMS(Cart)= 0.00057872 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72678 0.00000 0.00000 0.00000 0.00000 2.72678 R2 2.05854 0.00000 -0.00000 0.00000 0.00000 2.05854 R3 2.05364 -0.00000 -0.00000 -0.00000 -0.00000 2.05363 R4 2.06131 -0.00000 -0.00000 -0.00000 -0.00000 2.06131 R5 2.55258 -0.00001 -0.00000 -0.00001 -0.00001 2.55257 R6 2.26264 -0.00000 0.00000 -0.00000 -0.00000 2.26263 R7 2.07827 0.00000 -0.00000 -0.00001 -0.00001 2.07826 A1 1.93557 0.00000 0.00000 0.00002 0.00002 1.93558 A2 1.85217 -0.00001 -0.00000 -0.00005 -0.00005 1.85211 A3 1.90461 0.00002 -0.00000 0.00006 0.00006 1.90467 A4 1.92402 -0.00000 0.00000 0.00001 0.00001 1.92403 A5 1.92650 -0.00000 -0.00000 -0.00004 -0.00004 1.92646 A6 1.91958 0.00000 0.00000 0.00001 0.00001 1.91959 A7 2.04007 -0.00001 -0.00000 -0.00005 -0.00005 2.04002 A8 2.19679 0.00013 0.00000 0.00002 0.00002 2.19681 A9 1.91607 -0.00020 -0.00000 0.00016 0.00016 1.91623 A10 2.16203 0.00078 -0.00000 -0.00018 -0.00018 2.16186 D1 0.83869 0.00001 0.00001 0.00116 0.00117 0.83987 D2 2.92826 -0.00000 0.00001 0.00115 0.00116 2.92942 D3 -1.28715 -0.00000 0.00001 0.00117 0.00117 -1.28598 D4 -0.78540 0.01316 0.00000 0.00000 0.00000 -0.78540 D5 2.49050 0.00738 0.00001 -0.00003 -0.00002 2.49048 D6 -2.98925 -0.00648 0.00001 -0.00006 -0.00005 -2.98929 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001403 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-8.698566D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3508 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1973 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0998 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8999 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.1214 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1263 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.238 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3804 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9839 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8871 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8668 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.7827 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.8753 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 48.0536 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 167.777 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -73.7484 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -45.0 -DE/DX = 0.0132 ! ! D5 D(1,2,3,8) 142.6949 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.2713 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401581 RMS(Int)= 0.00218127 Iteration 2 RMS(Cart)= 0.00001467 RMS(Int)= 0.00218123 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218123 Iteration 1 RMS(Cart)= 0.00144251 RMS(Int)= 0.00078375 Iteration 2 RMS(Cart)= 0.00051830 RMS(Int)= 0.00086931 Iteration 3 RMS(Cart)= 0.00018625 RMS(Int)= 0.00093574 Iteration 4 RMS(Cart)= 0.00006694 RMS(Int)= 0.00096313 Iteration 5 RMS(Cart)= 0.00002406 RMS(Int)= 0.00097337 Iteration 6 RMS(Cart)= 0.00000865 RMS(Int)= 0.00097711 Iteration 7 RMS(Cart)= 0.00000311 RMS(Int)= 0.00097845 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00097894 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047735 -0.047434 0.070575 2 8 0 1.354476 0.051630 0.674494 3 6 0 1.405119 0.051649 2.024307 4 8 0 0.684271 0.669882 2.753541 5 1 0 -0.645830 0.657699 0.527084 6 1 0 0.183292 0.186564 -0.981977 7 1 0 -0.320692 -1.068163 0.181111 8 1 0 2.292925 -0.501827 2.363366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442950 0.000000 3 C 2.381045 1.350763 0.000000 4 O 2.849216 2.270209 1.197338 0.000000 5 H 1.089333 2.095298 2.610625 2.593536 0.000000 6 H 1.086737 2.033169 3.247893 3.799826 1.785127 7 H 1.090800 2.074501 2.762205 3.263151 1.789976 8 H 3.241025 2.009799 1.099771 2.028031 3.654137 6 7 8 6 H 0.000000 7 H 1.783568 0.000000 8 H 4.014443 3.451662 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9079425 6.1981317 5.1090711 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1124347687 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000748 -0.002073 -0.002740 Rot= 0.999999 -0.001087 0.000449 -0.000941 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134055909 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000700634 0.008424442 0.000066911 2 8 -0.002493821 -0.016740489 0.000303759 3 6 0.009960109 0.016404320 -0.000650235 4 8 -0.006938588 -0.008339125 0.000303931 5 1 0.000004509 -0.000043339 -0.000002718 6 1 0.000041987 -0.000002730 0.000003389 7 1 0.000002612 0.000024953 0.000029679 8 1 0.000123825 0.000271967 -0.000054715 ------------------------------------------------------------------- Cartesian Forces: Max 0.016740489 RMS 0.005932345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012955922 RMS 0.003376950 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 317 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00186 0.03961 0.10003 0.10532 0.15328 Eigenvalues --- 0.16064 0.16738 0.19345 0.24069 0.27804 Eigenvalues --- 0.33411 0.34678 0.34807 0.35031 0.36618 Eigenvalues --- 0.38808 0.919531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.40408013D-06 EMin= 1.86182101D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00406207 RMS(Int)= 0.00001198 Iteration 2 RMS(Cart)= 0.00001158 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72678 -0.00003 0.00000 0.00016 0.00016 2.72694 R2 2.05854 -0.00003 0.00000 -0.00011 -0.00011 2.05843 R3 2.05363 0.00000 0.00000 -0.00004 -0.00004 2.05360 R4 2.06131 -0.00002 0.00000 -0.00008 -0.00008 2.06124 R5 2.55257 -0.00028 0.00000 -0.00079 -0.00079 2.55178 R6 2.26264 0.00006 0.00000 0.00021 0.00021 2.26285 R7 2.07827 -0.00005 0.00000 -0.00009 -0.00009 2.07817 A1 1.93558 0.00003 0.00000 0.00014 0.00014 1.93573 A2 1.85211 -0.00005 0.00000 -0.00044 -0.00044 1.85167 A3 1.90467 -0.00002 0.00000 -0.00003 -0.00003 1.90464 A4 1.92403 0.00003 0.00000 0.00047 0.00047 1.92450 A5 1.92646 -0.00002 0.00000 -0.00039 -0.00039 1.92607 A6 1.91959 0.00003 0.00000 0.00025 0.00025 1.91984 A7 2.04002 -0.00012 0.00000 -0.00041 -0.00041 2.03960 A8 2.19698 0.00016 0.00000 0.00029 0.00028 2.19726 A9 1.91595 -0.00025 0.00000 -0.00068 -0.00068 1.91527 A10 2.16288 0.00073 0.00000 -0.00038 -0.00039 2.16250 D1 0.83987 -0.00001 0.00000 0.00589 0.00589 0.84575 D2 2.92942 0.00002 0.00000 0.00627 0.00627 2.93569 D3 -1.28598 0.00001 0.00000 0.00630 0.00630 -1.27968 D4 -0.76795 0.01296 0.00000 0.00000 0.00000 -0.76794 D5 2.50027 0.00752 0.00000 0.00659 0.00659 2.50686 D6 -2.99789 -0.00609 0.00000 0.00749 0.00749 -2.99040 Item Value Threshold Converged? Maximum Force 0.000289 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.008905 0.001800 NO RMS Displacement 0.004061 0.001200 NO Predicted change in Energy=-2.205229D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047631 -0.046656 0.070524 2 8 0 1.354251 0.052380 0.674906 3 6 0 1.404111 0.049388 2.024325 4 8 0 0.682322 0.665170 2.754885 5 1 0 -0.645238 0.660810 0.524337 6 1 0 0.184654 0.183562 -0.982651 7 1 0 -0.322485 -1.066365 0.184391 8 1 0 2.296051 -0.498290 2.361784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443032 0.000000 3 C 2.380462 1.350343 0.000000 4 O 2.848741 2.270090 1.197449 0.000000 5 H 1.089276 2.095427 2.612208 2.595724 0.000000 6 H 1.086717 2.032895 3.247612 3.801158 1.785357 7 H 1.090760 2.074522 2.758876 3.258112 1.789655 8 H 3.241796 2.008926 1.099722 2.027878 3.656625 6 7 8 6 H 0.000000 7 H 1.783674 0.000000 8 H 4.013498 3.452606 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.9044057 6.2008823 5.1099900 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1218289976 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000219 0.000686 -0.000250 Rot= 1.000000 -0.000859 0.000145 -0.000481 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134058119 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000658116 0.008371311 0.000055993 2 8 -0.002724708 -0.016905062 0.000063642 3 6 0.010493028 0.017143098 -0.000386279 4 8 -0.007099459 -0.008621803 0.000247690 5 1 -0.000002652 0.000002279 -0.000001970 6 1 0.000007101 0.000002429 0.000001528 7 1 -0.000008159 0.000006245 -0.000002627 8 1 -0.000007035 0.000001502 0.000022023 ------------------------------------------------------------------- Cartesian Forces: Max 0.017143098 RMS 0.006098712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013118370 RMS 0.003417410 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 317 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.21D-06 DEPred=-2.21D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-02 DXNew= 8.4853D-01 4.4032D-02 Trust test= 1.00D+00 RLast= 1.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.04020 0.10010 0.10539 0.15319 Eigenvalues --- 0.16063 0.16732 0.19342 0.24051 0.27831 Eigenvalues --- 0.33395 0.34672 0.34809 0.35030 0.36568 Eigenvalues --- 0.38753 0.919541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.09774473D-08 EMin= 1.83602694D-03 Quartic linear search produced a step of 0.00279. Iteration 1 RMS(Cart)= 0.00063713 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72694 0.00000 0.00000 0.00000 0.00000 2.72694 R2 2.05843 0.00000 -0.00000 0.00001 0.00001 2.05844 R3 2.05360 -0.00000 -0.00000 -0.00000 -0.00000 2.05359 R4 2.06124 -0.00000 -0.00000 -0.00000 -0.00000 2.06123 R5 2.55178 -0.00001 -0.00000 -0.00001 -0.00001 2.55177 R6 2.26285 -0.00000 0.00000 -0.00000 -0.00000 2.26285 R7 2.07817 0.00000 -0.00000 -0.00001 -0.00001 2.07817 A1 1.93573 0.00000 0.00000 0.00002 0.00002 1.93575 A2 1.85167 -0.00002 -0.00000 -0.00006 -0.00006 1.85161 A3 1.90464 0.00002 -0.00000 0.00007 0.00007 1.90471 A4 1.92450 -0.00000 0.00000 0.00001 0.00001 1.92450 A5 1.92607 -0.00000 -0.00000 -0.00004 -0.00004 1.92603 A6 1.91984 0.00000 0.00000 0.00001 0.00001 1.91986 A7 2.03960 -0.00001 -0.00000 -0.00005 -0.00005 2.03955 A8 2.19726 0.00013 0.00000 0.00001 0.00001 2.19727 A9 1.91527 -0.00020 -0.00000 0.00016 0.00016 1.91543 A10 2.16250 0.00077 -0.00000 -0.00017 -0.00017 2.16232 D1 0.84575 0.00001 0.00002 0.00127 0.00129 0.84705 D2 2.93569 -0.00000 0.00002 0.00126 0.00127 2.93696 D3 -1.27968 0.00000 0.00002 0.00127 0.00129 -1.27839 D4 -0.76794 0.01312 0.00000 0.00000 0.00000 -0.76794 D5 2.50686 0.00736 0.00002 -0.00004 -0.00002 2.50684 D6 -2.99040 -0.00646 0.00002 -0.00007 -0.00005 -2.99045 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001548 0.001800 YES RMS Displacement 0.000637 0.001200 YES Predicted change in Energy=-9.602530D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0908 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3503 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1974 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9091 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0927 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1281 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.2655 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3558 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.9989 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.8607 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8937 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.7368 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.9019 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 48.4582 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 168.2024 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -73.3203 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -44.0 -DE/DX = 0.0131 ! ! D5 D(1,2,3,8) 143.6324 -DE/DX = 0.0074 ! ! D6 D(2,3,4,8) -171.3371 -DE/DX = -0.0065 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401392 RMS(Int)= 0.00218167 Iteration 2 RMS(Cart)= 0.00001468 RMS(Int)= 0.00218163 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218163 Iteration 1 RMS(Cart)= 0.00144236 RMS(Int)= 0.00078418 Iteration 2 RMS(Cart)= 0.00051843 RMS(Int)= 0.00086980 Iteration 3 RMS(Cart)= 0.00018637 RMS(Int)= 0.00093630 Iteration 4 RMS(Cart)= 0.00006700 RMS(Int)= 0.00096373 Iteration 5 RMS(Cart)= 0.00002409 RMS(Int)= 0.00097400 Iteration 6 RMS(Cart)= 0.00000866 RMS(Int)= 0.00097774 Iteration 7 RMS(Cart)= 0.00000311 RMS(Int)= 0.00097909 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00097958 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00097975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047663 -0.045854 0.070913 2 8 0 1.354968 0.049801 0.674365 3 6 0 1.405504 0.049430 2.023757 4 8 0 0.675682 0.656091 2.753968 5 1 0 -0.642107 0.665906 0.522737 6 1 0 0.185183 0.180408 -0.983053 7 1 0 -0.326625 -1.063646 0.188230 8 1 0 2.301029 -0.492135 2.361583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443034 0.000000 3 C 2.380422 1.350338 0.000000 4 O 2.843575 2.270191 1.197450 0.000000 5 H 1.089280 2.095444 2.612626 2.591343 0.000000 6 H 1.086715 2.032852 3.247652 3.798972 1.785363 7 H 1.090759 2.074571 2.758327 3.247325 1.789630 8 H 3.244070 2.008838 1.099720 2.028335 3.658478 6 7 8 6 H 0.000000 7 H 1.783682 0.000000 8 H 4.014437 3.457550 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.8356621 6.2188396 5.1137544 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1438489403 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000740 -0.002019 -0.002701 Rot= 0.999999 -0.001114 0.000443 -0.000955 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134412692 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000672645 0.008386489 0.000069930 2 8 -0.002461706 -0.016727829 0.000295633 3 6 0.009763047 0.016506521 -0.000634489 4 8 -0.006792624 -0.008415631 0.000291279 5 1 0.000003762 -0.000042417 -0.000002203 6 1 0.000043007 -0.000002514 0.000003523 7 1 -0.000000658 0.000026231 0.000029642 8 1 0.000117818 0.000269151 -0.000053315 ------------------------------------------------------------------- Cartesian Forces: Max 0.016727829 RMS 0.005923417 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012907107 RMS 0.003364549 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 318 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00184 0.04019 0.10010 0.10539 0.15330 Eigenvalues --- 0.16063 0.16733 0.19342 0.24051 0.27830 Eigenvalues --- 0.33395 0.34672 0.34809 0.35030 0.36568 Eigenvalues --- 0.38754 0.919541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.34428188D-06 EMin= 1.83601111D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00472558 RMS(Int)= 0.00001451 Iteration 2 RMS(Cart)= 0.00001435 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72694 -0.00003 0.00000 0.00015 0.00015 2.72709 R2 2.05844 -0.00003 0.00000 -0.00010 -0.00010 2.05834 R3 2.05359 0.00000 0.00000 -0.00004 -0.00004 2.05355 R4 2.06124 -0.00002 0.00000 -0.00008 -0.00008 2.06116 R5 2.55177 -0.00028 0.00000 -0.00079 -0.00079 2.55097 R6 2.26285 0.00005 0.00000 0.00021 0.00021 2.26306 R7 2.07817 -0.00005 0.00000 -0.00009 -0.00009 2.07808 A1 1.93575 0.00003 0.00000 0.00015 0.00015 1.93590 A2 1.85161 -0.00006 0.00000 -0.00050 -0.00050 1.85111 A3 1.90471 -0.00001 0.00000 0.00005 0.00005 1.90477 A4 1.92450 0.00003 0.00000 0.00048 0.00048 1.92498 A5 1.92603 -0.00002 0.00000 -0.00045 -0.00045 1.92558 A6 1.91986 0.00003 0.00000 0.00027 0.00027 1.92013 A7 2.03955 -0.00012 0.00000 -0.00047 -0.00047 2.03909 A8 2.19744 0.00015 0.00000 0.00026 0.00025 2.19769 A9 1.91515 -0.00025 0.00000 -0.00064 -0.00065 1.91450 A10 2.16334 0.00072 0.00000 -0.00037 -0.00037 2.16297 D1 0.84705 -0.00000 0.00000 0.00740 0.00740 0.85445 D2 2.93696 0.00002 0.00000 0.00776 0.00776 2.94472 D3 -1.27839 0.00002 0.00000 0.00783 0.00783 -1.27056 D4 -0.75049 0.01291 0.00000 0.00000 0.00000 -0.75049 D5 2.51663 0.00749 0.00000 0.00647 0.00647 2.52310 D6 -2.99904 -0.00607 0.00000 0.00736 0.00736 -2.99168 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000108 0.000300 YES Maximum Displacement 0.010718 0.001800 NO RMS Displacement 0.004724 0.001200 NO Predicted change in Energy=-2.175671D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047588 -0.044923 0.070876 2 8 0 1.354754 0.051144 0.674748 3 6 0 1.404528 0.047045 2.023742 4 8 0 0.673414 0.650419 2.755561 5 1 0 -0.641465 0.669546 0.519380 6 1 0 0.186648 0.176703 -0.983850 7 1 0 -0.328514 -1.061520 0.192308 8 1 0 2.304344 -0.488414 2.359736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443113 0.000000 3 C 2.379796 1.349918 0.000000 4 O 2.843007 2.270052 1.197559 0.000000 5 H 1.089227 2.095579 2.614708 2.594181 0.000000 6 H 1.086694 2.032532 3.247407 3.800598 1.785600 7 H 1.090719 2.074648 2.754360 3.241120 1.789274 8 H 3.244767 2.007991 1.099672 2.028190 3.661362 6 7 8 6 H 0.000000 7 H 1.783798 0.000000 8 H 4.013301 3.458054 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.8311144 6.2219162 5.1148620 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1538997111 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000205 0.000954 -0.000282 Rot= 0.999999 -0.001062 0.000149 -0.000673 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134414875 A.U. after 8 cycles NFock= 8 Conv=0.64D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000638956 0.008335782 0.000063081 2 8 -0.002674759 -0.016898620 0.000048070 3 6 0.010267179 0.017250764 -0.000361807 4 8 -0.006941760 -0.008701132 0.000232854 5 1 -0.000002962 0.000002825 -0.000002357 6 1 0.000007329 0.000002955 0.000001452 7 1 -0.000008682 0.000007054 -0.000002892 8 1 -0.000007389 0.000000372 0.000021599 ------------------------------------------------------------------- Cartesian Forces: Max 0.017250764 RMS 0.006088599 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013067342 RMS 0.003404469 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 318 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-06 DEPred=-2.18D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 8.4853D-01 4.9719D-02 Trust test= 1.00D+00 RLast= 1.66D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.04095 0.10019 0.10549 0.15321 Eigenvalues --- 0.16064 0.16727 0.19338 0.24029 0.27860 Eigenvalues --- 0.33377 0.34665 0.34811 0.35030 0.36510 Eigenvalues --- 0.38712 0.919541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.27897932D-08 EMin= 1.80066024D-03 Quartic linear search produced a step of 0.00420. Iteration 1 RMS(Cart)= 0.00068857 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72709 0.00000 0.00000 0.00000 0.00000 2.72709 R2 2.05834 0.00000 -0.00000 0.00001 0.00001 2.05835 R3 2.05355 0.00000 -0.00000 -0.00000 -0.00000 2.05355 R4 2.06116 -0.00000 -0.00000 -0.00000 -0.00000 2.06116 R5 2.55097 -0.00001 -0.00000 -0.00001 -0.00001 2.55096 R6 2.26306 -0.00000 0.00000 -0.00000 -0.00000 2.26305 R7 2.07808 0.00000 -0.00000 -0.00001 -0.00001 2.07807 A1 1.93590 0.00000 0.00000 0.00002 0.00002 1.93592 A2 1.85111 -0.00002 -0.00000 -0.00006 -0.00006 1.85104 A3 1.90477 0.00002 0.00000 0.00007 0.00007 1.90484 A4 1.92498 -0.00000 0.00000 0.00000 0.00000 1.92499 A5 1.92558 -0.00001 -0.00000 -0.00005 -0.00005 1.92553 A6 1.92013 0.00000 0.00000 0.00002 0.00002 1.92014 A7 2.03909 -0.00001 -0.00000 -0.00005 -0.00005 2.03903 A8 2.19769 0.00012 0.00000 0.00001 0.00001 2.19770 A9 1.91450 -0.00019 -0.00000 0.00016 0.00016 1.91466 A10 2.16297 0.00076 -0.00000 -0.00016 -0.00017 2.16281 D1 0.85445 0.00001 0.00003 0.00137 0.00140 0.85585 D2 2.94472 -0.00000 0.00003 0.00134 0.00137 2.94609 D3 -1.27056 0.00000 0.00003 0.00137 0.00140 -1.26916 D4 -0.75049 0.01307 0.00000 0.00000 0.00000 -0.75049 D5 2.52310 0.00733 0.00003 -0.00005 -0.00002 2.52308 D6 -2.99168 -0.00644 0.00003 -0.00008 -0.00005 -2.99173 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001679 0.001800 YES RMS Displacement 0.000689 0.001200 YES Predicted change in Energy=-1.062167D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3499 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1976 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0997 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9188 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.0606 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.135 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.2934 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.3276 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0151 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.831 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9185 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.693 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.9292 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 48.9563 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 168.72 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -72.7977 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -43.0 -DE/DX = 0.0131 ! ! D5 D(1,2,3,8) 144.5631 -DE/DX = 0.0073 ! ! D6 D(2,3,4,8) -171.4107 -DE/DX = -0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401214 RMS(Int)= 0.00218208 Iteration 2 RMS(Cart)= 0.00001470 RMS(Int)= 0.00218204 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218204 Iteration 1 RMS(Cart)= 0.00144225 RMS(Int)= 0.00078462 Iteration 2 RMS(Cart)= 0.00051858 RMS(Int)= 0.00087029 Iteration 3 RMS(Cart)= 0.00018649 RMS(Int)= 0.00093687 Iteration 4 RMS(Cart)= 0.00006707 RMS(Int)= 0.00096434 Iteration 5 RMS(Cart)= 0.00002412 RMS(Int)= 0.00097462 Iteration 6 RMS(Cart)= 0.00000868 RMS(Int)= 0.00097837 Iteration 7 RMS(Cart)= 0.00000312 RMS(Int)= 0.00097973 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00098022 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00098039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047622 -0.044113 0.071261 2 8 0 1.355457 0.048606 0.674214 3 6 0 1.405896 0.047100 2.023182 4 8 0 0.666882 0.641186 2.754667 5 1 0 -0.638306 0.674653 0.517694 6 1 0 0.187154 0.173469 -0.984243 7 1 0 -0.332647 -1.058731 0.196205 8 1 0 2.309237 -0.482169 2.359520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443115 0.000000 3 C 2.379753 1.349912 0.000000 4 O 2.837919 2.270148 1.197560 0.000000 5 H 1.089231 2.095597 2.615164 2.590114 0.000000 6 H 1.086692 2.032487 3.247446 3.798467 1.785605 7 H 1.090718 2.074701 2.753768 3.230248 1.789246 8 H 3.246987 2.007903 1.099670 2.028644 3.663137 6 7 8 6 H 0.000000 7 H 1.783807 0.000000 8 H 4.014206 3.462933 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7642062 6.2396883 5.1185686 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1756862197 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000734 -0.001965 -0.002663 Rot= 0.999999 -0.001139 0.000436 -0.000967 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134768035 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000649317 0.008341218 0.000077551 2 8 -0.002416504 -0.016701872 0.000277640 3 6 0.009546615 0.016597645 -0.000608442 4 8 -0.006635537 -0.008487244 0.000273317 5 1 0.000003052 -0.000041259 -0.000001604 6 1 0.000043778 -0.000002187 0.000003612 7 1 -0.000003815 0.000027541 0.000029623 8 1 0.000111727 0.000266159 -0.000051696 ------------------------------------------------------------------- Cartesian Forces: Max 0.016701872 RMS 0.005909358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012848633 RMS 0.003349629 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 319 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00180 0.04095 0.10019 0.10549 0.15331 Eigenvalues --- 0.16064 0.16727 0.19338 0.24029 0.27859 Eigenvalues --- 0.33377 0.34665 0.34811 0.35030 0.36510 Eigenvalues --- 0.38713 0.919541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.30340318D-06 EMin= 1.80063059D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00546302 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00001809 RMS(Int)= 0.00000223 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000223 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72709 -0.00003 0.00000 0.00014 0.00014 2.72723 R2 2.05835 -0.00003 0.00000 -0.00009 -0.00009 2.05826 R3 2.05355 0.00000 0.00000 -0.00004 -0.00004 2.05351 R4 2.06116 -0.00002 0.00000 -0.00008 -0.00008 2.06108 R5 2.55096 -0.00028 0.00000 -0.00080 -0.00080 2.55017 R6 2.26306 0.00005 0.00000 0.00020 0.00020 2.26326 R7 2.07808 -0.00005 0.00000 -0.00009 -0.00009 2.07799 A1 1.93592 0.00003 0.00000 0.00016 0.00016 1.93608 A2 1.85104 -0.00006 0.00000 -0.00056 -0.00056 1.85049 A3 1.90484 -0.00001 0.00000 0.00014 0.00014 1.90498 A4 1.92499 0.00003 0.00000 0.00049 0.00049 1.92547 A5 1.92553 -0.00003 0.00000 -0.00051 -0.00051 1.92502 A6 1.92014 0.00003 0.00000 0.00029 0.00029 1.92043 A7 2.03903 -0.00013 0.00000 -0.00052 -0.00052 2.03851 A8 2.19787 0.00014 0.00000 0.00022 0.00022 2.19808 A9 1.91439 -0.00024 0.00000 -0.00060 -0.00061 1.91378 A10 2.16382 0.00071 0.00000 -0.00035 -0.00036 2.16346 D1 0.85585 -0.00000 0.00000 0.00903 0.00903 0.86488 D2 2.94609 0.00002 0.00000 0.00937 0.00937 2.95546 D3 -1.26916 0.00002 0.00000 0.00947 0.00947 -1.25969 D4 -0.73304 0.01285 0.00000 0.00000 0.00000 -0.73304 D5 2.53288 0.00746 0.00000 0.00635 0.00635 2.53923 D6 -3.00033 -0.00605 0.00000 0.00723 0.00723 -2.99310 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.012699 0.001800 NO RMS Displacement 0.005462 0.001200 NO Predicted change in Energy=-2.155537D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047577 -0.043016 0.071239 2 8 0 1.355258 0.050587 0.674569 3 6 0 1.404953 0.044578 2.023130 4 8 0 0.664282 0.634466 2.756510 5 1 0 -0.637608 0.678852 0.513671 6 1 0 0.188725 0.169009 -0.985157 7 1 0 -0.334640 -1.056237 0.201136 8 1 0 2.312750 -0.478239 2.357403 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443190 0.000000 3 C 2.379081 1.349490 0.000000 4 O 2.837250 2.269987 1.197667 0.000000 5 H 1.089183 2.095739 2.617791 2.593687 0.000000 6 H 1.086669 2.032121 3.247228 3.800379 1.785848 7 H 1.090678 2.074838 2.749116 3.222771 1.788855 8 H 3.247611 2.007082 1.099623 2.028508 3.666445 6 7 8 6 H 0.000000 7 H 1.783936 0.000000 8 H 4.012870 3.462981 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.7585635 6.2431302 5.1198822 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.1864718027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000187 0.001243 -0.000320 Rot= 0.999999 -0.001281 0.000153 -0.000881 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134770200 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000624935 0.008293732 0.000074935 2 8 -0.002610959 -0.016879810 0.000022024 3 6 0.010021213 0.017348344 -0.000325926 4 8 -0.006772563 -0.008776131 0.000212298 5 1 -0.000003216 0.000003453 -0.000002736 6 1 0.000007293 0.000003542 0.000001279 7 1 -0.000009021 0.000007814 -0.000003114 8 1 -0.000007812 -0.000000944 0.000021241 ------------------------------------------------------------------- Cartesian Forces: Max 0.017348344 RMS 0.006073706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013007338 RMS 0.003389187 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 319 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.17D-06 DEPred=-2.16D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.88D-02 DXNew= 8.4853D-01 5.6458D-02 Trust test= 1.00D+00 RLast= 1.88D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.04191 0.10029 0.10560 0.15323 Eigenvalues --- 0.16065 0.16722 0.19333 0.24001 0.27892 Eigenvalues --- 0.33357 0.34657 0.34814 0.35028 0.36444 Eigenvalues --- 0.38690 0.919521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.43751330D-08 EMin= 1.75518064D-03 Quartic linear search produced a step of 0.00564. Iteration 1 RMS(Cart)= 0.00073313 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72723 0.00000 0.00000 0.00000 0.00000 2.72724 R2 2.05826 0.00000 -0.00000 0.00001 0.00001 2.05826 R3 2.05351 0.00000 -0.00000 -0.00000 -0.00000 2.05350 R4 2.06108 -0.00000 -0.00000 -0.00001 -0.00001 2.06108 R5 2.55017 -0.00001 -0.00000 -0.00001 -0.00001 2.55015 R6 2.26326 -0.00000 0.00000 -0.00000 -0.00000 2.26326 R7 2.07799 0.00000 -0.00000 -0.00001 -0.00001 2.07798 A1 1.93608 0.00000 0.00000 0.00002 0.00002 1.93610 A2 1.85049 -0.00002 -0.00000 -0.00006 -0.00006 1.85042 A3 1.90498 0.00002 0.00000 0.00008 0.00008 1.90506 A4 1.92547 -0.00000 0.00000 -0.00000 -0.00000 1.92547 A5 1.92502 -0.00001 -0.00000 -0.00005 -0.00005 1.92497 A6 1.92043 0.00000 0.00000 0.00002 0.00002 1.92045 A7 2.03851 -0.00001 -0.00000 -0.00005 -0.00006 2.03845 A8 2.19808 0.00012 0.00000 0.00000 0.00000 2.19809 A9 1.91378 -0.00019 -0.00000 0.00016 0.00016 1.91394 A10 2.16346 0.00075 -0.00000 -0.00016 -0.00016 2.16330 D1 0.86488 0.00001 0.00005 0.00144 0.00149 0.86637 D2 2.95546 -0.00000 0.00005 0.00141 0.00146 2.95692 D3 -1.25969 0.00000 0.00005 0.00144 0.00149 -1.25820 D4 -0.73304 0.01301 0.00000 0.00000 0.00000 -0.73304 D5 2.53923 0.00730 0.00004 -0.00006 -0.00003 2.53920 D6 -2.99310 -0.00641 0.00004 -0.00010 -0.00006 -2.99316 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001797 0.001800 YES RMS Displacement 0.000733 0.001200 YES Predicted change in Energy=-1.163208D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4432 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0867 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3495 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1977 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9291 -DE/DX = 0.0 ! ! A2 A(2,1,6) 106.025 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1473 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.3215 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2954 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0327 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7979 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.941 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.6515 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.9573 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 49.5539 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 169.3355 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -72.1748 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -42.0 -DE/DX = 0.013 ! ! D5 D(1,2,3,8) 145.4871 -DE/DX = 0.0073 ! ! D6 D(2,3,4,8) -171.4921 -DE/DX = -0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00401047 RMS(Int)= 0.00218248 Iteration 2 RMS(Cart)= 0.00001471 RMS(Int)= 0.00218244 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218244 Iteration 1 RMS(Cart)= 0.00144217 RMS(Int)= 0.00078505 Iteration 2 RMS(Cart)= 0.00051874 RMS(Int)= 0.00087079 Iteration 3 RMS(Cart)= 0.00018662 RMS(Int)= 0.00093743 Iteration 4 RMS(Cart)= 0.00006714 RMS(Int)= 0.00096494 Iteration 5 RMS(Cart)= 0.00002416 RMS(Int)= 0.00097525 Iteration 6 RMS(Cart)= 0.00000869 RMS(Int)= 0.00097901 Iteration 7 RMS(Cart)= 0.00000313 RMS(Int)= 0.00098037 Iteration 8 RMS(Cart)= 0.00000112 RMS(Int)= 0.00098085 Iteration 9 RMS(Cart)= 0.00000040 RMS(Int)= 0.00098103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047612 -0.042201 0.071620 2 8 0 1.355949 0.048087 0.674040 3 6 0 1.406297 0.044649 2.022580 4 8 0 0.657871 0.625085 2.755630 5 1 0 -0.634421 0.683961 0.511902 6 1 0 0.189199 0.165700 -0.985535 7 1 0 -0.338762 -1.053377 0.205084 8 1 0 2.317550 -0.471904 2.357181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443193 0.000000 3 C 2.379036 1.349483 0.000000 4 O 2.832242 2.270078 1.197669 0.000000 5 H 1.089187 2.095757 2.618282 2.589942 0.000000 6 H 1.086668 2.032075 3.247266 3.798289 1.785851 7 H 1.090676 2.074894 2.748488 3.211821 1.788825 8 H 3.249777 2.006995 1.099621 2.028960 3.668135 6 7 8 6 H 0.000000 7 H 1.783947 0.000000 8 H 4.013747 3.467799 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6934821 6.2607082 5.1235294 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2080125482 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000731 -0.001912 -0.002626 Rot= 0.999999 -0.001162 0.000429 -0.000977 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135121701 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000630994 0.008289098 0.000090046 2 8 -0.002357844 -0.016663443 0.000249249 3 6 0.009310999 0.016678106 -0.000571403 4 8 -0.006467593 -0.008554063 0.000249643 5 1 0.000002397 -0.000039854 -0.000000915 6 1 0.000044292 -0.000001726 0.000003655 7 1 -0.000006819 0.000028879 0.000029602 8 1 0.000105562 0.000263002 -0.000049876 ------------------------------------------------------------------- Cartesian Forces: Max 0.016678106 RMS 0.005890458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012781226 RMS 0.003332378 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 320 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00176 0.04190 0.10028 0.10560 0.15333 Eigenvalues --- 0.16065 0.16722 0.19333 0.24001 0.27891 Eigenvalues --- 0.33357 0.34657 0.34814 0.35028 0.36444 Eigenvalues --- 0.38691 0.919521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.28023314D-06 EMin= 1.75513864D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00625597 RMS(Int)= 0.00002228 Iteration 2 RMS(Cart)= 0.00002289 RMS(Int)= 0.00000215 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000215 Iteration 1 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72724 -0.00003 0.00000 0.00013 0.00013 2.72737 R2 2.05827 -0.00003 0.00000 -0.00008 -0.00008 2.05819 R3 2.05350 0.00000 0.00000 -0.00005 -0.00005 2.05346 R4 2.06108 -0.00002 0.00000 -0.00008 -0.00008 2.06100 R5 2.55015 -0.00028 0.00000 -0.00080 -0.00080 2.54935 R6 2.26327 0.00005 0.00000 0.00020 0.00020 2.26346 R7 2.07798 -0.00005 0.00000 -0.00009 -0.00009 2.07789 A1 1.93610 0.00002 0.00000 0.00017 0.00017 1.93626 A2 1.85042 -0.00006 0.00000 -0.00061 -0.00061 1.84981 A3 1.90506 -0.00000 0.00000 0.00023 0.00023 1.90529 A4 1.92547 0.00003 0.00000 0.00049 0.00049 1.92596 A5 1.92497 -0.00003 0.00000 -0.00058 -0.00058 1.92439 A6 1.92045 0.00003 0.00000 0.00032 0.00032 1.92077 A7 2.03845 -0.00013 0.00000 -0.00058 -0.00058 2.03787 A8 2.19825 0.00013 0.00000 0.00018 0.00018 2.19843 A9 1.91366 -0.00024 0.00000 -0.00056 -0.00057 1.91310 A10 2.16430 0.00070 0.00000 -0.00033 -0.00033 2.16397 D1 0.86637 -0.00000 0.00000 0.01075 0.01075 0.87712 D2 2.95692 0.00002 0.00000 0.01106 0.01106 2.96798 D3 -1.25820 0.00002 0.00000 0.01121 0.01121 -1.24698 D4 -0.71559 0.01278 0.00000 0.00000 0.00000 -0.71559 D5 2.54901 0.00742 0.00000 0.00624 0.00624 2.55524 D6 -3.00175 -0.00602 0.00000 0.00710 0.00710 -2.99466 Item Value Threshold Converged? Maximum Force 0.000283 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.014819 0.001800 NO RMS Displacement 0.006255 0.001200 NO Predicted change in Energy=-2.144218D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047599 -0.040929 0.071614 2 8 0 1.355764 0.050739 0.674369 3 6 0 1.405390 0.041980 2.022487 4 8 0 0.654936 0.617243 2.757711 5 1 0 -0.633661 0.688739 0.507167 6 1 0 0.190875 0.160446 -0.986551 7 1 0 -0.340864 -1.050474 0.210907 8 1 0 2.321259 -0.467743 2.354797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443264 0.000000 3 C 2.378314 1.349060 0.000000 4 O 2.831460 2.269890 1.197774 0.000000 5 H 1.089145 2.095903 2.621492 2.594330 0.000000 6 H 1.086644 2.031664 3.247059 3.800463 1.786098 7 H 1.090636 2.075093 2.743115 3.202985 1.788396 8 H 3.250327 2.006202 1.099575 2.028834 3.671886 6 7 8 6 H 0.000000 7 H 1.784091 0.000000 8 H 4.012203 3.467383 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6866686 6.2645550 5.1250664 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2196188604 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000166 0.001547 -0.000364 Rot= 0.999998 -0.001514 0.000158 -0.001099 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135123858 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000616264 0.008245752 0.000091596 2 8 -0.002533131 -0.016849357 -0.000014859 3 6 0.009755336 0.017435946 -0.000278053 4 8 -0.006592113 -0.008846755 0.000185746 5 1 -0.000003381 0.000004151 -0.000003093 6 1 0.000006945 0.000004175 0.000000993 7 1 -0.000009112 0.000008483 -0.000003268 8 1 -0.000008280 -0.000002395 0.000020939 ------------------------------------------------------------------- Cartesian Forces: Max 0.017435946 RMS 0.006054306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012939037 RMS 0.003371739 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 320 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.16D-06 DEPred=-2.14D-06 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.4020D-02 Trust test= 1.01D+00 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00170 0.04307 0.10039 0.10575 0.15325 Eigenvalues --- 0.16068 0.16716 0.19327 0.23969 0.27925 Eigenvalues --- 0.33338 0.34647 0.34817 0.35027 0.36373 Eigenvalues --- 0.38691 0.919501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.55259601D-08 EMin= 1.70038271D-03 Quartic linear search produced a step of 0.00697. Iteration 1 RMS(Cart)= 0.00076829 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000002 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72737 0.00000 0.00000 0.00000 0.00000 2.72738 R2 2.05819 0.00000 -0.00000 0.00001 0.00001 2.05819 R3 2.05346 0.00000 -0.00000 -0.00000 -0.00000 2.05346 R4 2.06100 -0.00000 -0.00000 -0.00001 -0.00001 2.06100 R5 2.54935 -0.00001 -0.00001 -0.00001 -0.00001 2.54934 R6 2.26346 -0.00000 0.00000 -0.00000 -0.00000 2.26346 R7 2.07789 0.00000 -0.00000 -0.00001 -0.00001 2.07789 A1 1.93626 0.00000 0.00000 0.00001 0.00002 1.93628 A2 1.84981 -0.00002 -0.00000 -0.00006 -0.00006 1.84975 A3 1.90529 0.00002 0.00000 0.00008 0.00008 1.90537 A4 1.92596 -0.00000 0.00000 -0.00001 -0.00001 1.92595 A5 1.92439 -0.00001 -0.00000 -0.00005 -0.00005 1.92433 A6 1.92077 0.00000 0.00000 0.00002 0.00003 1.92079 A7 2.03787 -0.00001 -0.00000 -0.00005 -0.00006 2.03781 A8 2.19843 0.00011 0.00000 -0.00000 0.00000 2.19843 A9 1.91310 -0.00019 -0.00000 0.00016 0.00016 1.91326 A10 2.16397 0.00074 -0.00000 -0.00015 -0.00015 2.16382 D1 0.87712 0.00001 0.00007 0.00149 0.00156 0.87868 D2 2.96798 -0.00000 0.00008 0.00145 0.00153 2.96951 D3 -1.24698 0.00000 0.00008 0.00149 0.00157 -1.24542 D4 -0.71559 0.01294 0.00000 0.00000 0.00000 -0.71559 D5 2.55524 0.00726 0.00004 -0.00008 -0.00003 2.55521 D6 -2.99466 -0.00638 0.00005 -0.00011 -0.00006 -2.99472 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001894 0.001800 NO RMS Displacement 0.000768 0.001200 YES Predicted change in Energy=-1.247919D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047607 -0.040774 0.071613 2 8 0 1.355763 0.051333 0.674328 3 6 0 1.405414 0.041840 2.022432 4 8 0 0.654632 0.616241 2.757992 5 1 0 -0.633637 0.689304 0.506514 6 1 0 0.190985 0.159732 -0.986702 7 1 0 -0.340994 -1.050149 0.211716 8 1 0 2.321527 -0.467527 2.354606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443267 0.000000 3 C 2.378268 1.349052 0.000000 4 O 2.831391 2.269882 1.197772 0.000000 5 H 1.089149 2.095920 2.622012 2.595020 0.000000 6 H 1.086642 2.031620 3.247095 3.800803 1.786097 7 H 1.090632 2.075151 2.742457 3.201819 1.788363 8 H 3.250367 2.006303 1.099571 2.028746 3.672423 6 7 8 6 H 0.000000 7 H 1.784102 0.000000 8 H 4.012107 3.467050 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6860360 6.2647835 5.1251947 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2200902284 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000009 0.000273 -0.000033 Rot= 1.000000 -0.000210 -0.000000 -0.000195 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135123876 A.U. after 6 cycles NFock= 6 Conv=0.26D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000623295 0.008253414 0.000094572 2 8 -0.002517328 -0.016859285 -0.000019268 3 6 0.009744975 0.017442684 -0.000250999 4 8 -0.006600768 -0.008841963 0.000179499 5 1 -0.000002676 0.000002781 -0.000002367 6 1 0.000006833 0.000003167 0.000001189 7 1 -0.000006605 0.000006193 -0.000003406 8 1 -0.000001135 -0.000006991 0.000000780 ------------------------------------------------------------------- Cartesian Forces: Max 0.017442684 RMS 0.006055805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012941228 RMS 0.003372219 Search for a local minimum. Step number 3 out of a maximum of 33 on scan point 320 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.83D-08 DEPred=-1.25D-08 R= 1.47D+00 Trust test= 1.47D+00 RLast= 2.70D-03 DXMaxT set to 5.05D-01 ITU= 0 1 0 Eigenvalues --- 0.00105 0.04078 0.09522 0.10354 0.14716 Eigenvalues --- 0.16114 0.16750 0.20185 0.24004 0.27630 Eigenvalues --- 0.33371 0.34584 0.34801 0.35037 0.36320 Eigenvalues --- 0.38864 0.926331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.67114848D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.00900 -1.00900 Iteration 1 RMS(Cart)= 0.00077085 RMS(Int)= 0.00000165 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000059 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72738 0.00000 0.00000 0.00000 0.00001 2.72738 R2 2.05819 0.00000 0.00001 0.00000 0.00001 2.05821 R3 2.05346 0.00000 -0.00000 0.00000 0.00000 2.05346 R4 2.06100 -0.00000 -0.00001 -0.00001 -0.00002 2.06098 R5 2.54934 -0.00002 -0.00001 -0.00006 -0.00007 2.54927 R6 2.26346 0.00001 -0.00000 0.00003 0.00002 2.26349 R7 2.07789 0.00000 -0.00001 0.00001 0.00001 2.07790 A1 1.93628 0.00000 0.00002 0.00002 0.00004 1.93632 A2 1.84975 -0.00002 -0.00006 -0.00008 -0.00015 1.84960 A3 1.90537 0.00002 0.00008 0.00006 0.00015 1.90552 A4 1.92595 -0.00000 -0.00001 -0.00001 -0.00002 1.92593 A5 1.92433 -0.00000 -0.00005 0.00000 -0.00005 1.92428 A6 1.92079 0.00000 0.00003 0.00000 0.00003 1.92082 A7 2.03781 -0.00000 -0.00006 -0.00001 -0.00006 2.03775 A8 2.19843 0.00011 0.00000 -0.00004 -0.00004 2.19839 A9 1.91326 -0.00021 0.00016 -0.00007 0.00009 1.91335 A10 2.16382 0.00077 -0.00016 0.00012 -0.00003 2.16378 D1 0.87868 0.00001 0.00158 0.00004 0.00162 0.88030 D2 2.96951 -0.00000 0.00154 -0.00001 0.00153 2.97104 D3 -1.24542 -0.00000 0.00158 -0.00002 0.00156 -1.24386 D4 -0.71559 0.01294 0.00000 0.00000 0.00000 -0.71558 D5 2.55521 0.00726 -0.00003 -0.00007 -0.00011 2.55510 D6 -2.99472 -0.00638 -0.00006 -0.00008 -0.00014 -2.99485 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001853 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-2.077341D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047614 -0.040634 0.071654 2 8 0 1.355764 0.051950 0.674312 3 6 0 1.405447 0.041722 2.022372 4 8 0 0.654287 0.615260 2.758240 5 1 0 -0.633638 0.689862 0.505857 6 1 0 0.191165 0.159020 -0.986800 7 1 0 -0.341147 -1.049830 0.212527 8 1 0 2.321804 -0.467350 2.354338 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443269 0.000000 3 C 2.378192 1.349014 0.000000 4 O 2.831253 2.269833 1.197785 0.000000 5 H 1.089156 2.095956 2.622551 2.595678 0.000000 6 H 1.086642 2.031514 3.247053 3.801047 1.786089 7 H 1.090622 2.075252 2.741827 3.200635 1.788329 8 H 3.250335 2.006338 1.099575 2.028743 3.672963 6 7 8 6 H 0.000000 7 H 1.784113 0.000000 8 H 4.011878 3.466691 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6845665 6.2652992 5.1254819 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2213596473 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000008 0.000256 -0.000031 Rot= 1.000000 -0.000206 0.000002 -0.000201 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135123897 A.U. after 6 cycles NFock= 6 Conv=0.63D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000626236 0.008275087 0.000081764 2 8 -0.002507001 -0.016874055 -0.000040776 3 6 0.009717027 0.017453040 -0.000206948 4 8 -0.006584447 -0.008850825 0.000170748 5 1 0.000000870 0.000000087 0.000000280 6 1 -0.000000765 -0.000000070 -0.000000151 7 1 0.000000072 -0.000000535 0.000000912 8 1 0.000000480 -0.000002728 -0.000005830 ------------------------------------------------------------------- Cartesian Forces: Max 0.017453040 RMS 0.006057673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012942132 RMS 0.003372422 Search for a local minimum. Step number 4 out of a maximum of 33 on scan point 320 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.11D-08 DEPred=-2.08D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.74D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00083 0.03910 0.09856 0.10359 0.16086 Eigenvalues --- 0.16714 0.17087 0.20542 0.23957 0.27552 Eigenvalues --- 0.33691 0.34681 0.34811 0.35066 0.36671 Eigenvalues --- 0.40051 0.926601000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.62244364D-07. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.29293 -0.29293 0.00000 Iteration 1 RMS(Cart)= 0.00023545 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000162 Iteration 1 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72738 0.00000 0.00000 0.00000 0.00000 2.72739 R2 2.05821 -0.00000 0.00000 -0.00000 -0.00000 2.05821 R3 2.05346 0.00000 0.00000 -0.00000 -0.00000 2.05346 R4 2.06098 0.00000 -0.00001 0.00001 0.00000 2.06098 R5 2.54927 0.00001 -0.00002 0.00004 0.00002 2.54929 R6 2.26349 -0.00000 0.00001 -0.00001 -0.00001 2.26348 R7 2.07790 -0.00000 0.00000 -0.00000 0.00000 2.07790 A1 1.93632 -0.00000 0.00001 -0.00002 -0.00000 1.93631 A2 1.84960 0.00000 -0.00004 0.00005 0.00000 1.84961 A3 1.90552 -0.00000 0.00004 -0.00004 0.00000 1.90552 A4 1.92593 0.00000 -0.00001 0.00001 0.00001 1.92594 A5 1.92428 0.00000 -0.00001 0.00000 -0.00001 1.92427 A6 1.92082 0.00000 0.00001 -0.00000 0.00001 1.92083 A7 2.03775 0.00000 -0.00002 0.00002 0.00001 2.03775 A8 2.19839 0.00012 -0.00001 0.00001 -0.00000 2.19838 A9 1.91335 -0.00022 0.00003 -0.00005 -0.00002 1.91333 A10 2.16378 0.00077 -0.00001 0.00004 0.00003 2.16381 D1 0.88030 0.00000 0.00047 -0.00002 0.00046 0.88076 D2 2.97104 0.00000 0.00045 0.00002 0.00046 2.97150 D3 -1.24386 0.00000 0.00046 0.00002 0.00047 -1.24339 D4 -0.71558 0.01294 0.00000 0.00000 0.00000 -0.71558 D5 2.55510 0.00727 -0.00003 0.00001 -0.00003 2.55506 D6 -2.99485 -0.00637 -0.00004 -0.00000 -0.00003 -2.99489 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000539 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-2.663378D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.349 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1978 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0996 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9429 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.9745 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1783 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.3478 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2533 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0551 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7542 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9582 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.6268 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 123.9755 -DE/DX = 0.0008 ! ! D1 D(5,1,2,3) 50.4375 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 170.2278 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -71.268 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -41.0 -DE/DX = 0.0129 ! ! D5 D(1,2,3,8) 146.3963 -DE/DX = 0.0073 ! ! D6 D(2,3,4,8) -171.5924 -DE/DX = -0.0064 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400893 RMS(Int)= 0.00218278 Iteration 2 RMS(Cart)= 0.00001472 RMS(Int)= 0.00218274 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218274 Iteration 1 RMS(Cart)= 0.00144212 RMS(Int)= 0.00078543 Iteration 2 RMS(Cart)= 0.00051891 RMS(Int)= 0.00087122 Iteration 3 RMS(Cart)= 0.00018674 RMS(Int)= 0.00093793 Iteration 4 RMS(Cart)= 0.00006721 RMS(Int)= 0.00096548 Iteration 5 RMS(Cart)= 0.00002419 RMS(Int)= 0.00097581 Iteration 6 RMS(Cart)= 0.00000871 RMS(Int)= 0.00097957 Iteration 7 RMS(Cart)= 0.00000313 RMS(Int)= 0.00098094 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00098143 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047645 -0.039921 0.072022 2 8 0 1.356438 0.049070 0.673831 3 6 0 1.406743 0.041921 2.021900 4 8 0 0.648226 0.606454 2.757183 5 1 0 -0.630439 0.694563 0.504455 6 1 0 0.191517 0.156135 -0.987060 7 1 0 -0.345147 -1.047126 0.215952 8 1 0 2.326314 -0.461096 2.354215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443272 0.000000 3 C 2.378208 1.349026 0.000000 4 O 2.826409 2.269933 1.197785 0.000000 5 H 1.089157 2.095955 2.622726 2.591820 0.000000 6 H 1.086642 2.031517 3.247100 3.798779 1.786094 7 H 1.090625 2.075257 2.741640 3.190450 1.788324 8 H 3.252403 2.006145 1.099577 2.029292 3.674173 6 7 8 6 H 0.000000 7 H 1.784119 0.000000 8 H 4.012786 3.471643 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6219542 6.2823903 5.1289046 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2418340115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000739 -0.002040 -0.002553 Rot= 0.999999 -0.001036 0.000424 -0.000847 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135473495 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000621882 0.008249648 0.000102085 2 8 -0.002270399 -0.016627696 0.000189628 3 6 0.009024282 0.016755767 -0.000489046 4 8 -0.006271563 -0.008624291 0.000211912 5 1 0.000004052 -0.000040613 0.000002065 6 1 0.000038490 -0.000003759 0.000002873 7 1 -0.000003685 0.000025029 0.000032441 8 1 0.000100706 0.000265914 -0.000051958 ------------------------------------------------------------------- Cartesian Forces: Max 0.016755767 RMS 0.005867998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012706194 RMS 0.003313097 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 321 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.03909 0.09856 0.10359 0.16087 Eigenvalues --- 0.16714 0.17089 0.20554 0.23957 0.27551 Eigenvalues --- 0.33691 0.34681 0.34811 0.35066 0.36671 Eigenvalues --- 0.40052 0.926611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.30209006D-06 EMin= 8.27631378D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00809686 RMS(Int)= 0.00003517 Iteration 2 RMS(Cart)= 0.00003718 RMS(Int)= 0.00000203 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000203 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72739 -0.00004 0.00000 0.00014 0.00014 2.72753 R2 2.05821 -0.00003 0.00000 -0.00007 -0.00007 2.05814 R3 2.05346 0.00000 0.00000 -0.00005 -0.00005 2.05340 R4 2.06098 -0.00002 0.00000 -0.00007 -0.00007 2.06091 R5 2.54929 -0.00027 0.00000 -0.00075 -0.00075 2.54854 R6 2.26349 0.00004 0.00000 0.00018 0.00018 2.26366 R7 2.07790 -0.00005 0.00000 -0.00009 -0.00009 2.07781 A1 1.93631 0.00002 0.00000 0.00017 0.00017 1.93648 A2 1.84961 -0.00005 0.00000 -0.00069 -0.00069 1.84892 A3 1.90552 -0.00001 0.00000 0.00036 0.00036 1.90588 A4 1.92594 0.00003 0.00000 0.00050 0.00050 1.92644 A5 1.92427 -0.00003 0.00000 -0.00071 -0.00071 1.92356 A6 1.92083 0.00003 0.00000 0.00038 0.00038 1.92121 A7 2.03775 -0.00013 0.00000 -0.00066 -0.00066 2.03709 A8 2.19854 0.00014 0.00000 0.00013 0.00012 2.19867 A9 1.91306 -0.00024 0.00000 -0.00055 -0.00056 1.91250 A10 2.16480 0.00069 0.00000 -0.00026 -0.00026 2.16454 D1 0.88076 -0.00000 0.00000 0.01458 0.01458 0.89533 D2 2.97150 0.00002 0.00000 0.01486 0.01486 2.98636 D3 -1.24339 0.00002 0.00000 0.01512 0.01512 -1.22827 D4 -0.69813 0.01271 0.00000 0.00000 0.00000 -0.69813 D5 2.56487 0.00739 0.00000 0.00605 0.00605 2.57092 D6 -3.00348 -0.00599 0.00000 0.00690 0.00690 -2.99659 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.019520 0.001800 NO RMS Displacement 0.008095 0.001200 NO Predicted change in Energy=-2.154193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047676 -0.038246 0.072011 2 8 0 1.356231 0.053212 0.674146 3 6 0 1.405881 0.038931 2.021784 4 8 0 0.644558 0.596125 2.759914 5 1 0 -0.629587 0.700668 0.498048 6 1 0 0.193455 0.149074 -0.988362 7 1 0 -0.347498 -1.043324 0.223779 8 1 0 2.330581 -0.456440 2.351181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443345 0.000000 3 C 2.377455 1.348628 0.000000 4 O 2.825512 2.269728 1.197879 0.000000 5 H 1.089122 2.096111 2.627317 2.598156 0.000000 6 H 1.086614 2.031051 3.247012 3.801699 1.786355 7 H 1.090587 2.075551 2.734674 3.178671 1.787821 8 H 3.252869 2.005380 1.099530 2.029194 3.679075 6 7 8 6 H 0.000000 7 H 1.784300 0.000000 8 H 4.010798 3.470214 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.6135918 6.2866379 5.1306425 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2536535145 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000149 0.002253 -0.000401 Rot= 0.999997 -0.002033 0.000170 -0.001582 Ang= -0.30 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135475649 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622706 0.008205996 0.000129526 2 8 -0.002407906 -0.016826070 -0.000084438 3 6 0.009423704 0.017523144 -0.000202259 4 8 -0.006381464 -0.008921801 0.000143822 5 1 -0.000004636 0.000003226 -0.000002295 6 1 0.000003661 0.000003808 0.000000827 7 1 -0.000004315 0.000007169 -0.000004999 8 1 -0.000006337 0.000004528 0.000019816 ------------------------------------------------------------------- Cartesian Forces: Max 0.017523144 RMS 0.006030876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012864894 RMS 0.003352777 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 321 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-06 DEPred=-2.15D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 8.4853D-01 8.2102D-02 Trust test= 1.00D+00 RLast= 2.74D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.03897 0.09872 0.10359 0.16090 Eigenvalues --- 0.16703 0.17073 0.20545 0.23940 0.27558 Eigenvalues --- 0.33681 0.34678 0.34814 0.35066 0.36656 Eigenvalues --- 0.39820 0.926571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.02196686D-08 EMin= 8.36563192D-04 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00007672 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72753 -0.00000 0.00000 -0.00000 -0.00000 2.72753 R2 2.05814 0.00000 -0.00000 0.00001 0.00001 2.05815 R3 2.05340 0.00000 -0.00000 0.00000 0.00000 2.05341 R4 2.06091 -0.00001 -0.00000 -0.00002 -0.00002 2.06089 R5 2.54854 -0.00002 -0.00000 -0.00005 -0.00005 2.54849 R6 2.26366 -0.00001 0.00000 0.00000 0.00000 2.26367 R7 2.07781 -0.00000 -0.00000 -0.00001 -0.00001 2.07780 A1 1.93648 0.00000 0.00000 0.00003 0.00003 1.93651 A2 1.84892 -0.00001 -0.00000 -0.00008 -0.00008 1.84884 A3 1.90588 0.00001 0.00000 0.00010 0.00010 1.90599 A4 1.92644 -0.00000 0.00000 -0.00005 -0.00005 1.92640 A5 1.92356 -0.00000 -0.00000 -0.00001 -0.00001 1.92355 A6 1.92121 -0.00000 0.00000 0.00001 0.00001 1.92122 A7 2.03709 -0.00001 -0.00000 -0.00006 -0.00006 2.03703 A8 2.19867 0.00012 0.00000 -0.00001 -0.00001 2.19865 A9 1.91250 -0.00018 -0.00000 0.00013 0.00013 1.91263 A10 2.16454 0.00073 -0.00000 -0.00011 -0.00011 2.16443 D1 0.89533 0.00000 0.00001 0.00017 0.00018 0.89551 D2 2.98636 -0.00000 0.00001 0.00008 0.00009 2.98645 D3 -1.22827 -0.00000 0.00001 0.00009 0.00010 -1.22817 D4 -0.69813 0.01286 0.00000 0.00000 0.00000 -0.69813 D5 2.57092 0.00723 0.00001 -0.00002 -0.00002 2.57091 D6 -2.99659 -0.00634 0.00001 -0.00004 -0.00004 -2.99662 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000189 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-6.095719D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0906 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3486 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1979 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9523 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.9353 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.1991 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.3771 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.2119 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.0772 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.7168 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9742 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.5781 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.0189 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 51.2988 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 171.1059 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -70.3747 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -40.0 -DE/DX = 0.0129 ! ! D5 D(1,2,3,8) 147.303 -DE/DX = 0.0072 ! ! D6 D(2,3,4,8) -171.6918 -DE/DX = -0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400769 RMS(Int)= 0.00218331 Iteration 2 RMS(Cart)= 0.00001474 RMS(Int)= 0.00218328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218328 Iteration 1 RMS(Cart)= 0.00144228 RMS(Int)= 0.00078595 Iteration 2 RMS(Cart)= 0.00051918 RMS(Int)= 0.00087181 Iteration 3 RMS(Cart)= 0.00018692 RMS(Int)= 0.00093861 Iteration 4 RMS(Cart)= 0.00006730 RMS(Int)= 0.00096621 Iteration 5 RMS(Cart)= 0.00002423 RMS(Int)= 0.00097655 Iteration 6 RMS(Cart)= 0.00000872 RMS(Int)= 0.00098033 Iteration 7 RMS(Cart)= 0.00000314 RMS(Int)= 0.00098170 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00098219 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047701 -0.037597 0.072420 2 8 0 1.356932 0.050205 0.673628 3 6 0 1.407171 0.039172 2.021249 4 8 0 0.638718 0.587413 2.758701 5 1 0 -0.626369 0.705203 0.496778 6 1 0 0.193753 0.146347 -0.988507 7 1 0 -0.351510 -1.040636 0.227008 8 1 0 2.334901 -0.450106 2.351223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443345 0.000000 3 C 2.377390 1.348602 0.000000 4 O 2.820646 2.269792 1.197884 0.000000 5 H 1.089129 2.096135 2.627336 2.594343 0.000000 6 H 1.086616 2.030991 3.246922 3.799224 1.786335 7 H 1.090575 2.075615 2.734638 3.168685 1.787813 8 H 3.254902 2.005258 1.099527 2.029661 3.680058 6 7 8 6 H 0.000000 7 H 1.784297 0.000000 8 H 4.011742 3.475316 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5520862 6.3039065 5.1342295 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2753301423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000740 -0.002098 -0.002562 Rot= 0.999999 -0.001002 0.000411 -0.000808 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135823171 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612031 0.008192561 0.000121971 2 8 -0.002185980 -0.016568703 0.000140858 3 6 0.008748728 0.016810682 -0.000445182 4 8 -0.006080228 -0.008680784 0.000182204 5 1 0.000004367 -0.000039363 0.000004064 6 1 0.000035704 -0.000003672 0.000001951 7 1 -0.000004657 0.000023622 0.000034191 8 1 0.000094096 0.000265656 -0.000040057 ------------------------------------------------------------------- Cartesian Forces: Max 0.016810682 RMS 0.005840267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012622596 RMS 0.003291678 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 322 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00084 0.03897 0.09871 0.10359 0.16090 Eigenvalues --- 0.16703 0.17075 0.20557 0.23940 0.27557 Eigenvalues --- 0.33681 0.34678 0.34814 0.35066 0.36656 Eigenvalues --- 0.39821 0.926581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.26931249D-06 EMin= 8.36609450D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00822488 RMS(Int)= 0.00003615 Iteration 2 RMS(Cart)= 0.00003832 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72753 -0.00004 0.00000 0.00012 0.00012 2.72765 R2 2.05815 -0.00003 0.00000 -0.00005 -0.00005 2.05810 R3 2.05341 0.00000 0.00000 -0.00005 -0.00005 2.05336 R4 2.06089 -0.00002 0.00000 -0.00009 -0.00009 2.06080 R5 2.54849 -0.00027 0.00000 -0.00080 -0.00080 2.54769 R6 2.26367 0.00004 0.00000 0.00019 0.00019 2.26386 R7 2.07780 -0.00005 0.00000 -0.00009 -0.00009 2.07772 A1 1.93651 0.00002 0.00000 0.00017 0.00017 1.93668 A2 1.84884 -0.00004 0.00000 -0.00073 -0.00073 1.84811 A3 1.90599 -0.00001 0.00000 0.00046 0.00046 1.90644 A4 1.92640 0.00003 0.00000 0.00046 0.00046 1.92686 A5 1.92355 -0.00003 0.00000 -0.00073 -0.00073 1.92282 A6 1.92122 0.00003 0.00000 0.00039 0.00039 1.92161 A7 2.03703 -0.00013 0.00000 -0.00073 -0.00073 2.03630 A8 2.19881 0.00013 0.00000 0.00008 0.00008 2.19889 A9 1.91236 -0.00022 0.00000 -0.00045 -0.00046 1.91190 A10 2.16540 0.00067 0.00000 -0.00029 -0.00029 2.16511 D1 0.89551 -0.00001 0.00000 0.01494 0.01494 0.91045 D2 2.98645 0.00002 0.00000 0.01514 0.01514 3.00159 D3 -1.22817 0.00003 0.00000 0.01544 0.01544 -1.21272 D4 -0.68068 0.01262 0.00000 0.00000 0.00000 -0.68068 D5 2.58072 0.00734 0.00000 0.00597 0.00597 2.58669 D6 -3.00522 -0.00595 0.00000 0.00680 0.00680 -2.99842 Item Value Threshold Converged? Maximum Force 0.000271 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.020078 0.001800 NO RMS Displacement 0.008223 0.001200 NO Predicted change in Energy=-2.139565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047756 -0.035902 0.072457 2 8 0 1.356767 0.054489 0.673912 3 6 0 1.406352 0.036144 2.021054 4 8 0 0.635040 0.576788 2.761285 5 1 0 -0.625466 0.711335 0.490250 6 1 0 0.195670 0.139167 -0.989687 7 1 0 -0.353887 -1.036665 0.234973 8 1 0 2.339066 -0.445355 2.348256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443409 0.000000 3 C 2.376553 1.348179 0.000000 4 O 2.819590 2.269540 1.197982 0.000000 5 H 1.089102 2.096289 2.632020 2.600880 0.000000 6 H 1.086590 2.030487 3.246679 3.801887 1.786577 7 H 1.090530 2.075963 2.727535 3.156495 1.787296 8 H 3.255306 2.004541 1.099480 2.029550 3.684911 6 7 8 6 H 0.000000 7 H 1.784485 0.000000 8 H 4.009698 3.473847 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.5424765 6.3087491 5.1362992 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.2889237320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000110 0.002287 -0.000480 Rot= 0.999996 -0.002082 0.000171 -0.001632 Ang= -0.30 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.135825317 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000619494 0.008163569 0.000131841 2 8 -0.002316590 -0.016774995 -0.000138456 3 6 0.009127249 0.017582122 -0.000130286 4 8 -0.006180808 -0.008979250 0.000113741 5 1 -0.000000103 0.000001963 -0.000000144 6 1 -0.000003921 0.000001733 -0.000001710 7 1 0.000000037 0.000000742 0.000001376 8 1 -0.000006369 0.000004116 0.000023638 ------------------------------------------------------------------- Cartesian Forces: Max 0.017582122 RMS 0.006003918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012780561 RMS 0.003331150 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 322 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-06 DEPred=-2.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.79D-02 DXNew= 8.4853D-01 8.3567D-02 Trust test= 1.00D+00 RLast= 2.79D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.03922 0.09870 0.10358 0.16102 Eigenvalues --- 0.16706 0.17077 0.20536 0.23942 0.27569 Eigenvalues --- 0.33680 0.34678 0.34816 0.35066 0.36648 Eigenvalues --- 0.39818 0.926561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.06585060D-08 EMin= 8.28584058D-04 Quartic linear search produced a step of 0.00460. Iteration 1 RMS(Cart)= 0.00059987 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72765 -0.00000 0.00000 -0.00000 -0.00000 2.72765 R2 2.05810 0.00000 -0.00000 0.00001 0.00001 2.05811 R3 2.05336 0.00000 -0.00000 -0.00000 -0.00000 2.05336 R4 2.06080 -0.00000 -0.00000 0.00000 -0.00000 2.06080 R5 2.54769 -0.00000 -0.00000 -0.00001 -0.00001 2.54768 R6 2.26386 -0.00000 0.00000 0.00000 0.00000 2.26386 R7 2.07772 -0.00000 -0.00000 -0.00000 -0.00000 2.07771 A1 1.93668 -0.00000 0.00000 -0.00001 -0.00001 1.93667 A2 1.84811 0.00001 -0.00000 0.00001 0.00000 1.84811 A3 1.90644 -0.00000 0.00000 0.00003 0.00003 1.90647 A4 1.92686 -0.00000 0.00000 -0.00001 -0.00001 1.92685 A5 1.92282 -0.00000 -0.00000 -0.00004 -0.00004 1.92278 A6 1.92161 0.00000 0.00000 0.00002 0.00003 1.92164 A7 2.03630 0.00000 -0.00000 -0.00003 -0.00003 2.03627 A8 2.19889 0.00012 0.00000 -0.00000 0.00000 2.19889 A9 1.91190 -0.00018 -0.00000 0.00015 0.00015 1.91205 A10 2.16511 0.00071 -0.00000 -0.00014 -0.00014 2.16497 D1 0.91045 0.00000 0.00007 0.00114 0.00121 0.91166 D2 3.00159 -0.00000 0.00007 0.00112 0.00119 3.00279 D3 -1.21272 0.00000 0.00007 0.00117 0.00124 -1.21148 D4 -0.68068 0.01278 0.00000 0.00000 0.00000 -0.68068 D5 2.58669 0.00719 0.00003 -0.00007 -0.00005 2.58664 D6 -2.99842 -0.00630 0.00003 -0.00011 -0.00007 -2.99850 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001502 0.001800 YES RMS Displacement 0.000600 0.001200 YES Predicted change in Energy=-6.068247D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3482 -DE/DX = 0.0 ! ! R6 R(3,4) 1.198 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0995 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9635 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.889 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2311 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4008 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.1694 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1002 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6714 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.987 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.5438 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.0516 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 52.165 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 171.9787 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -69.484 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -39.0 -DE/DX = 0.0128 ! ! D5 D(1,2,3,8) 148.2064 -DE/DX = 0.0072 ! ! D6 D(2,3,4,8) -171.7969 -DE/DX = -0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400644 RMS(Int)= 0.00218372 Iteration 2 RMS(Cart)= 0.00001476 RMS(Int)= 0.00218368 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218368 Iteration 1 RMS(Cart)= 0.00144234 RMS(Int)= 0.00078637 Iteration 2 RMS(Cart)= 0.00051939 RMS(Int)= 0.00087230 Iteration 3 RMS(Cart)= 0.00018706 RMS(Int)= 0.00093916 Iteration 4 RMS(Cart)= 0.00006737 RMS(Int)= 0.00096680 Iteration 5 RMS(Cart)= 0.00002427 RMS(Int)= 0.00097717 Iteration 6 RMS(Cart)= 0.00000874 RMS(Int)= 0.00098095 Iteration 7 RMS(Cart)= 0.00000315 RMS(Int)= 0.00098232 Iteration 8 RMS(Cart)= 0.00000113 RMS(Int)= 0.00098282 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047792 -0.035119 0.072813 2 8 0 1.357432 0.051904 0.673396 3 6 0 1.407613 0.036317 2.020543 4 8 0 0.629163 0.567292 2.760307 5 1 0 -0.622188 0.716228 0.488454 6 1 0 0.195937 0.135877 -0.989962 7 1 0 -0.357896 -1.033679 0.238798 8 1 0 2.343443 -0.438820 2.348151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443409 0.000000 3 C 2.376525 1.348172 0.000000 4 O 2.814874 2.269626 1.197986 0.000000 5 H 1.089107 2.096288 2.632427 2.597956 0.000000 6 H 1.086590 2.030488 3.246724 3.799779 1.786574 7 H 1.090530 2.075986 2.727000 3.145696 1.787275 8 H 3.257322 2.004453 1.099481 2.029997 3.686132 6 7 8 6 H 0.000000 7 H 1.784502 0.000000 8 H 4.010618 3.478571 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4832851 6.3255535 5.1396882 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3093621237 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000736 -0.001825 -0.002522 Rot= 0.999999 -0.001163 0.000406 -0.000938 Ang= -0.18 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136170521 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000612990 0.008117199 0.000155094 2 8 -0.002081032 -0.016493560 0.000083488 3 6 0.008455384 0.016853548 -0.000377595 4 8 -0.005881954 -0.008729502 0.000139663 5 1 0.000003132 -0.000037084 0.000004381 6 1 0.000037968 -0.000002083 0.000002633 7 1 -0.000008336 0.000027540 0.000032085 8 1 0.000087827 0.000263943 -0.000039750 ------------------------------------------------------------------- Cartesian Forces: Max 0.016853548 RMS 0.005806774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012531089 RMS 0.003268177 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 323 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.03922 0.09870 0.10358 0.16102 Eigenvalues --- 0.16706 0.17079 0.20547 0.23943 0.27567 Eigenvalues --- 0.33680 0.34678 0.34816 0.35066 0.36649 Eigenvalues --- 0.39819 0.926561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.27747290D-06 EMin= 8.28629233D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00888187 RMS(Int)= 0.00004171 Iteration 2 RMS(Cart)= 0.00004457 RMS(Int)= 0.00000191 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000191 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72765 -0.00004 0.00000 0.00011 0.00011 2.72776 R2 2.05811 -0.00003 0.00000 -0.00004 -0.00004 2.05808 R3 2.05336 0.00000 0.00000 -0.00005 -0.00005 2.05331 R4 2.06080 -0.00002 0.00000 -0.00009 -0.00009 2.06071 R5 2.54768 -0.00028 0.00000 -0.00082 -0.00082 2.54685 R6 2.26387 0.00004 0.00000 0.00019 0.00019 2.26405 R7 2.07772 -0.00005 0.00000 -0.00009 -0.00009 2.07763 A1 1.93667 0.00001 0.00000 0.00015 0.00015 1.93683 A2 1.84811 -0.00005 0.00000 -0.00075 -0.00075 1.84736 A3 1.90647 -0.00000 0.00000 0.00054 0.00054 1.90702 A4 1.92685 0.00003 0.00000 0.00043 0.00043 1.92728 A5 1.92278 -0.00003 0.00000 -0.00079 -0.00079 1.92199 A6 1.92164 0.00003 0.00000 0.00043 0.00043 1.92207 A7 2.03627 -0.00014 0.00000 -0.00078 -0.00078 2.03548 A8 2.19904 0.00012 0.00000 0.00004 0.00003 2.19907 A9 1.91178 -0.00021 0.00000 -0.00038 -0.00039 1.91140 A10 2.16593 0.00066 0.00000 -0.00029 -0.00030 2.16564 D1 0.91166 -0.00000 0.00000 0.01634 0.01634 0.92800 D2 3.00279 0.00002 0.00000 0.01649 0.01649 3.01928 D3 -1.21148 0.00003 0.00000 0.01687 0.01686 -1.19462 D4 -0.66323 0.01253 0.00000 0.00000 0.00000 -0.66323 D5 2.59646 0.00729 0.00000 0.00586 0.00586 2.60233 D6 -3.00709 -0.00591 0.00000 0.00668 0.00668 -3.00042 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.021936 0.001800 NO RMS Displacement 0.008880 0.001200 NO Predicted change in Energy=-2.144534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047872 -0.033286 0.072872 2 8 0 1.357275 0.056739 0.673672 3 6 0 1.406841 0.033162 2.020291 4 8 0 0.625296 0.555684 2.762966 5 1 0 -0.621220 0.722760 0.481308 6 1 0 0.197908 0.128063 -0.991119 7 1 0 -0.360364 -1.029285 0.247453 8 1 0 2.347688 -0.433837 2.345057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443469 0.000000 3 C 2.375637 1.347737 0.000000 4 O 2.813700 2.269337 1.198086 0.000000 5 H 1.089087 2.096434 2.637621 2.605317 0.000000 6 H 1.086565 2.029963 3.246400 3.802457 1.786807 7 H 1.090481 2.076390 2.719331 3.132325 1.786729 8 H 3.257671 2.003774 1.099434 2.029886 3.691300 6 7 8 6 H 0.000000 7 H 1.784709 0.000000 8 H 4.008411 3.476787 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4726205 6.3308485 5.1419984 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3240276122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000079 0.002532 -0.000538 Rot= 0.999996 -0.002276 0.000175 -0.001813 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136172672 A.U. after 8 cycles NFock= 8 Conv=0.81D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000629017 0.008095634 0.000165481 2 8 -0.002194686 -0.016708210 -0.000206050 3 6 0.008802761 0.017631820 -0.000042049 4 8 -0.005969635 -0.009031509 0.000066218 5 1 -0.000000473 0.000002878 -0.000000786 6 1 -0.000002655 0.000002939 -0.000001556 7 1 -0.000000215 0.000003062 0.000000302 8 1 -0.000006079 0.000003386 0.000018440 ------------------------------------------------------------------- Cartesian Forces: Max 0.017631820 RMS 0.005970646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012689228 RMS 0.003307664 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 323 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-06 DEPred=-2.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-02 DXNew= 8.4853D-01 9.0302D-02 Trust test= 1.00D+00 RLast= 3.01D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.03938 0.09872 0.10356 0.16113 Eigenvalues --- 0.16708 0.17080 0.20540 0.23938 0.27580 Eigenvalues --- 0.33682 0.34677 0.34818 0.35066 0.36633 Eigenvalues --- 0.39793 0.926541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.23219100D-04 Quartic linear search produced a step of 0.00457. Iteration 1 RMS(Cart)= 0.00046569 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72776 0.00000 0.00000 0.00000 0.00000 2.72776 R2 2.05808 0.00000 -0.00000 0.00001 0.00001 2.05808 R3 2.05331 0.00000 -0.00000 0.00000 0.00000 2.05331 R4 2.06071 -0.00000 -0.00000 -0.00001 -0.00001 2.06070 R5 2.54685 -0.00000 -0.00000 -0.00001 -0.00002 2.54684 R6 2.26405 -0.00000 0.00000 -0.00000 0.00000 2.26406 R7 2.07763 -0.00000 -0.00000 -0.00000 -0.00001 2.07762 A1 1.93683 -0.00000 0.00000 -0.00001 -0.00001 1.93682 A2 1.84736 0.00000 -0.00000 -0.00001 -0.00001 1.84735 A3 1.90702 0.00000 0.00000 0.00004 0.00004 1.90706 A4 1.92728 -0.00000 0.00000 -0.00003 -0.00002 1.92726 A5 1.92199 -0.00000 -0.00000 -0.00003 -0.00003 1.92196 A6 1.92207 0.00000 0.00000 0.00003 0.00003 1.92209 A7 2.03548 0.00000 -0.00000 -0.00002 -0.00002 2.03546 A8 2.19907 0.00011 0.00000 -0.00001 -0.00001 2.19907 A9 1.91140 -0.00018 -0.00000 0.00012 0.00012 1.91152 A10 2.16564 0.00070 -0.00000 -0.00011 -0.00011 2.16553 D1 0.92800 0.00000 0.00007 0.00088 0.00096 0.92896 D2 3.01928 -0.00000 0.00008 0.00084 0.00092 3.02020 D3 -1.19462 0.00000 0.00008 0.00089 0.00097 -1.19365 D4 -0.66323 0.01269 0.00000 0.00000 0.00000 -0.66323 D5 2.60233 0.00714 0.00003 -0.00006 -0.00004 2.60229 D6 -3.00042 -0.00625 0.00003 -0.00009 -0.00006 -3.00047 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001182 0.001800 YES RMS Displacement 0.000466 0.001200 YES Predicted change in Energy=-4.881326D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0866 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0905 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3477 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1981 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.972 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.846 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.264 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4251 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.122 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1263 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6247 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9975 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.5149 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.0818 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 53.1706 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 172.9922 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -68.4466 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -38.0 -DE/DX = 0.0127 ! ! D5 D(1,2,3,8) 149.1024 -DE/DX = 0.0071 ! ! D6 D(2,3,4,8) -171.9111 -DE/DX = -0.0063 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400532 RMS(Int)= 0.00218412 Iteration 2 RMS(Cart)= 0.00001478 RMS(Int)= 0.00218408 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218408 Iteration 1 RMS(Cart)= 0.00144245 RMS(Int)= 0.00078679 Iteration 2 RMS(Cart)= 0.00051961 RMS(Int)= 0.00087278 Iteration 3 RMS(Cart)= 0.00018721 RMS(Int)= 0.00093972 Iteration 4 RMS(Cart)= 0.00006745 RMS(Int)= 0.00096740 Iteration 5 RMS(Cart)= 0.00002430 RMS(Int)= 0.00097778 Iteration 6 RMS(Cart)= 0.00000876 RMS(Int)= 0.00098157 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00098295 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00098344 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047902 -0.032542 0.073232 2 8 0 1.357937 0.054053 0.673163 3 6 0 1.408074 0.033384 2.019799 4 8 0 0.619636 0.546268 2.761914 5 1 0 -0.617920 0.727515 0.479578 6 1 0 0.198113 0.124869 -0.991326 7 1 0 -0.364345 -1.026296 0.251132 8 1 0 2.351899 -0.427250 2.345009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443471 0.000000 3 C 2.375613 1.347728 0.000000 4 O 2.809076 2.269415 1.198090 0.000000 5 H 1.089092 2.096434 2.637944 2.602586 0.000000 6 H 1.086566 2.029957 3.246420 3.800271 1.786798 7 H 1.090478 2.076420 2.718929 3.121731 1.786712 8 H 3.259627 2.003668 1.099432 2.030340 3.692309 6 7 8 6 H 0.000000 7 H 1.784724 0.000000 8 H 4.009334 3.481546 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4152439 6.3474122 5.1453160 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3442086965 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000736 -0.001839 -0.002482 Rot= 0.999999 -0.001138 0.000397 -0.000903 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136515339 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613972 0.008042180 0.000184284 2 8 -0.001972000 -0.016407210 0.000014811 3 6 0.008147959 0.016883684 -0.000294328 4 8 -0.005674401 -0.008771676 0.000092602 5 1 0.000003239 -0.000034965 0.000005784 6 1 0.000037379 -0.000001283 0.000002498 7 1 -0.000010237 0.000028304 0.000032645 8 1 0.000082033 0.000260966 -0.000038295 ------------------------------------------------------------------- Cartesian Forces: Max 0.016883684 RMS 0.005769671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012431494 RMS 0.003242518 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 324 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.03937 0.09872 0.10356 0.16113 Eigenvalues --- 0.16708 0.17081 0.20551 0.23939 0.27578 Eigenvalues --- 0.33682 0.34677 0.34818 0.35066 0.36633 Eigenvalues --- 0.39794 0.926541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.27436621D-06 EMin= 8.23262424D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00958461 RMS(Int)= 0.00004817 Iteration 2 RMS(Cart)= 0.00005187 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72776 -0.00005 0.00000 0.00010 0.00010 2.72787 R2 2.05809 -0.00002 0.00000 -0.00002 -0.00002 2.05806 R3 2.05331 0.00000 0.00000 -0.00005 -0.00005 2.05327 R4 2.06070 -0.00002 0.00000 -0.00010 -0.00010 2.06061 R5 2.54684 -0.00027 0.00000 -0.00083 -0.00083 2.54601 R6 2.26406 0.00004 0.00000 0.00019 0.00019 2.26425 R7 2.07763 -0.00005 0.00000 -0.00009 -0.00009 2.07754 A1 1.93682 0.00001 0.00000 0.00013 0.00013 1.93695 A2 1.84735 -0.00004 0.00000 -0.00075 -0.00075 1.84660 A3 1.90706 -0.00000 0.00000 0.00061 0.00061 1.90767 A4 1.92726 0.00003 0.00000 0.00041 0.00041 1.92767 A5 1.92196 -0.00003 0.00000 -0.00084 -0.00084 1.92113 A6 1.92209 0.00003 0.00000 0.00047 0.00047 1.92257 A7 2.03546 -0.00014 0.00000 -0.00083 -0.00083 2.03463 A8 2.19922 0.00011 0.00000 -0.00002 -0.00002 2.19919 A9 1.91126 -0.00020 0.00000 -0.00033 -0.00033 1.91092 A10 2.16648 0.00065 0.00000 -0.00027 -0.00027 2.16620 D1 0.92896 -0.00000 0.00000 0.01783 0.01783 0.94679 D2 3.02020 0.00001 0.00000 0.01794 0.01794 3.03814 D3 -1.19365 0.00003 0.00000 0.01839 0.01839 -1.17526 D4 -0.64577 0.01243 0.00000 0.00000 0.00000 -0.64577 D5 2.61212 0.00723 0.00000 0.00574 0.00574 2.61786 D6 -3.00907 -0.00586 0.00000 0.00654 0.00654 -3.00253 Item Value Threshold Converged? Maximum Force 0.000273 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.023923 0.001800 NO RMS Displacement 0.009583 0.001200 NO Predicted change in Energy=-2.143244D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048008 -0.030557 0.073309 2 8 0 1.357781 0.059478 0.673437 3 6 0 1.407349 0.030099 2.019495 4 8 0 0.615582 0.533609 2.764640 5 1 0 -0.616882 0.734460 0.471763 6 1 0 0.200130 0.116378 -0.992449 7 1 0 -0.366892 -1.021436 0.260523 8 1 0 2.356221 -0.422031 2.341782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443526 0.000000 3 C 2.374684 1.347290 0.000000 4 O 2.807790 2.269094 1.198189 0.000000 5 H 1.089081 2.096562 2.643693 2.610862 0.000000 6 H 1.086541 2.029427 3.246018 3.802947 1.787023 7 H 1.090427 2.076866 2.710653 3.107092 1.786138 8 H 3.259919 2.003025 1.099386 2.030241 3.697809 6 7 8 6 H 0.000000 7 H 1.784957 0.000000 8 H 4.006958 3.479407 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.4035827 6.3531337 5.1478494 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3598101232 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000044 0.002801 -0.000599 Rot= 0.999995 -0.002484 0.000180 -0.002006 Ang= -0.37 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136517487 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000639814 0.008024591 0.000199710 2 8 -0.002065163 -0.016628111 -0.000280741 3 6 0.008463403 0.017665257 0.000051842 4 8 -0.005748802 -0.009075865 0.000016040 5 1 -0.000000464 0.000003585 -0.000001153 6 1 -0.000002974 0.000003740 -0.000001860 7 1 -0.000000167 0.000003971 0.000000054 8 1 -0.000006019 0.000002832 0.000016109 ------------------------------------------------------------------- Cartesian Forces: Max 0.017665257 RMS 0.005932941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012589331 RMS 0.003281954 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 324 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.15D-06 DEPred=-2.14D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7543D-02 Trust test= 1.00D+00 RLast= 3.25D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.03949 0.09875 0.10354 0.16126 Eigenvalues --- 0.16711 0.17084 0.20550 0.23932 0.27590 Eigenvalues --- 0.33685 0.34675 0.34820 0.35066 0.36614 Eigenvalues --- 0.39774 0.926511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.19132394D-04 Quartic linear search produced a step of 0.00389. Iteration 1 RMS(Cart)= 0.00039693 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72787 0.00000 0.00000 0.00000 0.00000 2.72787 R2 2.05806 0.00000 -0.00000 0.00001 0.00001 2.05807 R3 2.05327 0.00000 -0.00000 0.00000 0.00000 2.05327 R4 2.06061 -0.00000 -0.00000 -0.00001 -0.00001 2.06060 R5 2.54601 -0.00000 -0.00000 -0.00001 -0.00002 2.54599 R6 2.26425 -0.00001 0.00000 -0.00000 -0.00000 2.26425 R7 2.07754 -0.00000 -0.00000 -0.00001 -0.00001 2.07753 A1 1.93695 -0.00000 0.00000 -0.00001 -0.00001 1.93693 A2 1.84660 0.00000 -0.00000 -0.00000 -0.00000 1.84659 A3 1.90767 0.00000 0.00000 0.00004 0.00005 1.90772 A4 1.92767 -0.00000 0.00000 -0.00003 -0.00003 1.92764 A5 1.92113 -0.00000 -0.00000 -0.00002 -0.00002 1.92110 A6 1.92257 0.00000 0.00000 0.00003 0.00003 1.92260 A7 2.03463 0.00000 -0.00000 -0.00002 -0.00002 2.03461 A8 2.19919 0.00011 -0.00000 -0.00001 -0.00001 2.19918 A9 1.91092 -0.00018 -0.00000 0.00011 0.00011 1.91103 A10 2.16620 0.00068 -0.00000 -0.00009 -0.00009 2.16611 D1 0.94679 0.00000 0.00007 0.00075 0.00082 0.94761 D2 3.03814 -0.00000 0.00007 0.00070 0.00077 3.03891 D3 -1.17526 0.00000 0.00007 0.00076 0.00083 -1.17443 D4 -0.64577 0.01259 0.00000 0.00000 0.00000 -0.64577 D5 2.61786 0.00709 0.00002 -0.00006 -0.00004 2.61782 D6 -3.00253 -0.00620 0.00003 -0.00008 -0.00006 -3.00259 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001019 0.001800 YES RMS Displacement 0.000397 0.001200 YES Predicted change in Energy=-4.490065D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3473 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1982 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0994 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9788 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.8023 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3015 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4473 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.0724 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.155 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5757 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0045 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4878 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.1143 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 54.2469 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 174.0725 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -67.3375 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -37.0 -DE/DX = 0.0126 ! ! D5 D(1,2,3,8) 149.9922 -DE/DX = 0.0071 ! ! D6 D(2,3,4,8) -172.0324 -DE/DX = -0.0062 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400433 RMS(Int)= 0.00218451 Iteration 2 RMS(Cart)= 0.00001480 RMS(Int)= 0.00218447 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218447 Iteration 1 RMS(Cart)= 0.00144262 RMS(Int)= 0.00078722 Iteration 2 RMS(Cart)= 0.00051986 RMS(Int)= 0.00087326 Iteration 3 RMS(Cart)= 0.00018736 RMS(Int)= 0.00094027 Iteration 4 RMS(Cart)= 0.00006753 RMS(Int)= 0.00096799 Iteration 5 RMS(Cart)= 0.00002434 RMS(Int)= 0.00097840 Iteration 6 RMS(Cart)= 0.00000877 RMS(Int)= 0.00098220 Iteration 7 RMS(Cart)= 0.00000316 RMS(Int)= 0.00098358 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00098407 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048035 -0.029835 0.073666 2 8 0 1.358440 0.056744 0.672929 3 6 0 1.408553 0.030360 2.019021 4 8 0 0.610122 0.524189 2.763538 5 1 0 -0.613554 0.739121 0.470042 6 1 0 0.200264 0.113216 -0.992607 7 1 0 -0.370842 -1.018414 0.264127 8 1 0 2.360280 -0.415380 2.341784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443528 0.000000 3 C 2.374665 1.347282 0.000000 4 O 2.803265 2.269169 1.198192 0.000000 5 H 1.089086 2.096560 2.643973 2.608391 0.000000 6 H 1.086543 2.029426 3.246033 3.800725 1.787009 7 H 1.090422 2.076897 2.710318 3.096606 1.786124 8 H 3.261821 2.002913 1.099384 2.030694 3.698646 6 7 8 6 H 0.000000 7 H 1.784973 0.000000 8 H 4.007898 3.484155 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3480615 6.3694229 5.1510822 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3796256599 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000738 -0.001824 -0.002444 Rot= 0.999999 -0.001131 0.000387 -0.000884 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136857377 A.U. after 9 cycles NFock= 9 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000618623 0.007960124 0.000217739 2 8 -0.001852910 -0.016306743 -0.000060539 3 6 0.007825961 0.016896745 -0.000204673 4 8 -0.005458684 -0.008804741 0.000041420 5 1 0.000003299 -0.000032602 0.000007215 6 1 0.000036919 -0.000000243 0.000002417 7 1 -0.000012151 0.000029323 0.000032744 8 1 0.000076189 0.000258137 -0.000036323 ------------------------------------------------------------------- Cartesian Forces: Max 0.016896745 RMS 0.005727597 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012323024 RMS 0.003214551 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 325 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.03948 0.09875 0.10354 0.16127 Eigenvalues --- 0.16711 0.17085 0.20561 0.23932 0.27589 Eigenvalues --- 0.33685 0.34675 0.34820 0.35066 0.36614 Eigenvalues --- 0.39775 0.926511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.25279457D-06 EMin= 8.19174202D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01007303 RMS(Int)= 0.00005298 Iteration 2 RMS(Cart)= 0.00005733 RMS(Int)= 0.00000177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000177 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72787 -0.00005 0.00000 0.00009 0.00009 2.72797 R2 2.05807 -0.00002 0.00000 -0.00001 -0.00001 2.05807 R3 2.05327 0.00000 0.00000 -0.00004 -0.00004 2.05323 R4 2.06060 -0.00002 0.00000 -0.00010 -0.00010 2.06050 R5 2.54599 -0.00027 0.00000 -0.00083 -0.00083 2.54516 R6 2.26425 0.00003 0.00000 0.00019 0.00019 2.26444 R7 2.07753 -0.00005 0.00000 -0.00009 -0.00009 2.07744 A1 1.93693 0.00001 0.00000 0.00009 0.00009 1.93703 A2 1.84659 -0.00004 0.00000 -0.00075 -0.00075 1.84585 A3 1.90772 0.00000 0.00000 0.00067 0.00067 1.90839 A4 1.92764 0.00003 0.00000 0.00037 0.00037 1.92801 A5 1.92110 -0.00003 0.00000 -0.00087 -0.00087 1.92023 A6 1.92260 0.00003 0.00000 0.00051 0.00051 1.92311 A7 2.03461 -0.00014 0.00000 -0.00087 -0.00087 2.03374 A8 2.19933 0.00010 0.00000 -0.00007 -0.00008 2.19926 A9 1.91077 -0.00020 0.00000 -0.00029 -0.00029 1.91048 A10 2.16705 0.00064 0.00000 -0.00024 -0.00024 2.16680 D1 0.94761 0.00000 0.00000 0.01889 0.01889 0.96649 D2 3.03891 0.00001 0.00000 0.01893 0.01893 3.05784 D3 -1.17443 0.00003 0.00000 0.01947 0.01947 -1.15496 D4 -0.62832 0.01232 0.00000 0.00000 0.00000 -0.62832 D5 2.62765 0.00717 0.00000 0.00563 0.00563 2.63328 D6 -3.01119 -0.00581 0.00000 0.00642 0.00641 -3.00477 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.025392 0.001800 NO RMS Displacement 0.010071 0.001200 NO Predicted change in Energy=-2.132385D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048162 -0.027750 0.073766 2 8 0 1.358285 0.062591 0.673212 3 6 0 1.407876 0.026984 2.018670 4 8 0 0.605987 0.510752 2.766229 5 1 0 -0.612454 0.746307 0.461738 6 1 0 0.202294 0.104259 -0.993634 7 1 0 -0.373446 -1.013168 0.274012 8 1 0 2.364594 -0.409975 2.338508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443578 0.000000 3 C 2.373703 1.346843 0.000000 4 O 2.801875 2.268815 1.198290 0.000000 5 H 1.089082 2.096664 2.650131 2.617396 0.000000 6 H 1.086520 2.028898 3.245516 3.803258 1.787218 7 H 1.090367 2.077381 2.701640 3.081033 1.785530 8 H 3.262056 2.002296 1.099336 2.030612 3.704331 6 7 8 6 H 0.000000 7 H 1.785230 0.000000 8 H 4.005390 3.481789 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.3355365 6.3755442 5.1538227 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.3961801548 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000007 0.002987 -0.000657 Rot= 0.999994 -0.002632 0.000183 -0.002144 Ang= -0.39 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136859511 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651909 0.007949917 0.000233328 2 8 -0.001930740 -0.016532915 -0.000360000 3 6 0.008112723 0.017678234 0.000148351 4 8 -0.005520751 -0.009109351 -0.000035125 5 1 0.000000037 0.000003954 -0.000001000 6 1 -0.000003954 0.000004046 -0.000002329 7 1 0.000000680 0.000003727 0.000000738 8 1 -0.000006086 0.000002388 0.000016037 ------------------------------------------------------------------- Cartesian Forces: Max 0.017678234 RMS 0.005890296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012479748 RMS 0.003253723 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 325 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.13D-06 DEPred=-2.13D-06 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 8.4853D-01 1.0265D-01 Trust test= 1.00D+00 RLast= 3.42D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.03959 0.09877 0.10351 0.16139 Eigenvalues --- 0.16714 0.17093 0.20558 0.23929 0.27600 Eigenvalues --- 0.33689 0.34673 0.34822 0.35066 0.36595 Eigenvalues --- 0.39776 0.926481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.15879231D-04 Quartic linear search produced a step of 0.00241. Iteration 1 RMS(Cart)= 0.00035495 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72797 0.00000 0.00000 0.00000 0.00000 2.72797 R2 2.05807 0.00000 -0.00000 0.00001 0.00001 2.05808 R3 2.05323 0.00000 -0.00000 0.00000 0.00000 2.05323 R4 2.06050 -0.00000 -0.00000 -0.00001 -0.00001 2.06049 R5 2.54516 -0.00000 -0.00000 -0.00001 -0.00001 2.54515 R6 2.26444 -0.00001 0.00000 -0.00000 -0.00000 2.26444 R7 2.07744 -0.00000 -0.00000 -0.00001 -0.00001 2.07744 A1 1.93703 -0.00000 0.00000 -0.00002 -0.00002 1.93701 A2 1.84585 0.00001 -0.00000 0.00001 0.00001 1.84586 A3 1.90839 0.00000 0.00000 0.00003 0.00003 1.90842 A4 1.92801 -0.00001 0.00000 -0.00004 -0.00003 1.92797 A5 1.92023 0.00000 -0.00000 -0.00002 -0.00002 1.92021 A6 1.92311 0.00000 0.00000 0.00003 0.00003 1.92314 A7 2.03374 0.00000 -0.00000 -0.00001 -0.00001 2.03373 A8 2.19926 0.00011 -0.00000 -0.00001 -0.00001 2.19925 A9 1.91048 -0.00017 -0.00000 0.00010 0.00010 1.91058 A10 2.16680 0.00067 -0.00000 -0.00009 -0.00009 2.16671 D1 0.96649 0.00000 0.00005 0.00069 0.00073 0.96723 D2 3.05784 -0.00000 0.00005 0.00064 0.00069 3.05853 D3 -1.15496 0.00000 0.00005 0.00070 0.00075 -1.15421 D4 -0.62832 0.01248 0.00000 0.00000 0.00000 -0.62832 D5 2.63328 0.00703 0.00001 -0.00005 -0.00004 2.63324 D6 -3.00477 -0.00615 0.00002 -0.00007 -0.00006 -3.00483 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000919 0.001800 YES RMS Displacement 0.000355 0.001200 YES Predicted change in Energy=-4.400531D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0904 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3468 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1983 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9834 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.7592 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3427 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4668 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.021 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.1862 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.5248 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0081 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4625 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.1488 -DE/DX = 0.0007 ! ! D1 D(5,1,2,3) 55.3761 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 175.2015 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -66.1744 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -36.0 -DE/DX = 0.0125 ! ! D5 D(1,2,3,8) 150.8758 -DE/DX = 0.007 ! ! D6 D(2,3,4,8) -172.1608 -DE/DX = -0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400347 RMS(Int)= 0.00218491 Iteration 2 RMS(Cart)= 0.00001482 RMS(Int)= 0.00218487 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218487 Iteration 1 RMS(Cart)= 0.00144283 RMS(Int)= 0.00078765 Iteration 2 RMS(Cart)= 0.00052012 RMS(Int)= 0.00087375 Iteration 3 RMS(Cart)= 0.00018753 RMS(Int)= 0.00094083 Iteration 4 RMS(Cart)= 0.00006761 RMS(Int)= 0.00096860 Iteration 5 RMS(Cart)= 0.00002438 RMS(Int)= 0.00097902 Iteration 6 RMS(Cart)= 0.00000879 RMS(Int)= 0.00098283 Iteration 7 RMS(Cart)= 0.00000317 RMS(Int)= 0.00098421 Iteration 8 RMS(Cart)= 0.00000114 RMS(Int)= 0.00098471 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048186 -0.027040 0.074115 2 8 0 1.358938 0.059830 0.672701 3 6 0 1.409049 0.027279 2.018212 4 8 0 0.600724 0.501296 2.765087 5 1 0 -0.609097 0.750892 0.460007 6 1 0 0.202351 0.101103 -0.993754 7 1 0 -0.377358 -1.010101 0.277574 8 1 0 2.368503 -0.403259 2.338558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443579 0.000000 3 C 2.373692 1.346837 0.000000 4 O 2.797457 2.268890 1.198292 0.000000 5 H 1.089088 2.096656 2.650383 2.615216 0.000000 6 H 1.086522 2.028908 3.245537 3.801018 1.787203 7 H 1.090363 2.077402 2.701339 3.070617 1.785520 8 H 3.263911 2.002187 1.099334 2.031057 3.705013 6 7 8 6 H 0.000000 7 H 1.785248 0.000000 8 H 4.006357 3.486498 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2819455 6.3915238 5.1569587 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4155600234 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000739 -0.001794 -0.002408 Rot= 0.999999 -0.001131 0.000378 -0.000871 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137196355 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000625947 0.007870688 0.000253530 2 8 -0.001726258 -0.016190192 -0.000139769 3 6 0.007492167 0.016889250 -0.000111176 4 8 -0.005236091 -0.008826467 -0.000012255 5 1 0.000003454 -0.000030125 0.000008731 6 1 0.000036461 0.000000952 0.000002355 7 1 -0.000014043 0.000030482 0.000032409 8 1 0.000070258 0.000255412 -0.000033824 ------------------------------------------------------------------- Cartesian Forces: Max 0.016889250 RMS 0.005680069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012204450 RMS 0.003183952 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 326 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.03959 0.09877 0.10350 0.16139 Eigenvalues --- 0.16714 0.17095 0.20569 0.23929 0.27598 Eigenvalues --- 0.33689 0.34673 0.34822 0.35066 0.36595 Eigenvalues --- 0.39777 0.926481000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.20100947D-06 EMin= 8.15919877D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01035401 RMS(Int)= 0.00005584 Iteration 2 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000170 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000170 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72797 -0.00005 0.00000 0.00008 0.00008 2.72805 R2 2.05808 -0.00002 0.00000 0.00001 0.00001 2.05809 R3 2.05323 0.00000 0.00000 -0.00004 -0.00004 2.05319 R4 2.06049 -0.00002 0.00000 -0.00011 -0.00011 2.06038 R5 2.54515 -0.00027 0.00000 -0.00083 -0.00083 2.54432 R6 2.26444 0.00003 0.00000 0.00018 0.00018 2.26463 R7 2.07744 -0.00005 0.00000 -0.00009 -0.00009 2.07735 A1 1.93701 0.00000 0.00000 0.00004 0.00004 1.93705 A2 1.84586 -0.00004 0.00000 -0.00072 -0.00072 1.84514 A3 1.90842 0.00001 0.00000 0.00072 0.00072 1.90914 A4 1.92797 0.00003 0.00000 0.00033 0.00033 1.92830 A5 1.92021 -0.00003 0.00000 -0.00089 -0.00089 1.91932 A6 1.92314 0.00004 0.00000 0.00055 0.00055 1.92370 A7 2.03373 -0.00015 0.00000 -0.00089 -0.00089 2.03284 A8 2.19939 0.00009 0.00000 -0.00012 -0.00013 2.19927 A9 1.91033 -0.00019 0.00000 -0.00025 -0.00025 1.91008 A10 2.16763 0.00063 0.00000 -0.00020 -0.00021 2.16743 D1 0.96723 0.00000 0.00000 0.01952 0.01952 0.98675 D2 3.05853 0.00001 0.00000 0.01950 0.01950 3.07804 D3 -1.15421 0.00003 0.00000 0.02013 0.02013 -1.13408 D4 -0.61087 0.01220 0.00000 0.00000 0.00000 -0.61087 D5 2.64308 0.00711 0.00000 0.00551 0.00551 2.64859 D6 -3.01343 -0.00576 0.00000 0.00629 0.00629 -3.00714 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.026349 0.001800 NO RMS Displacement 0.010352 0.001200 NO Predicted change in Energy=-2.106392D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048329 -0.024901 0.074237 2 8 0 1.358781 0.065939 0.672995 3 6 0 1.408421 0.023854 2.017819 4 8 0 0.596604 0.487353 2.767658 5 1 0 -0.607940 0.758159 0.451394 6 1 0 0.204356 0.091881 -0.994644 7 1 0 -0.379988 -1.004559 0.287726 8 1 0 2.372734 -0.397725 2.335314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443623 0.000000 3 C 2.372707 1.346398 0.000000 4 O 2.795984 2.268505 1.198389 0.000000 5 H 1.089092 2.096728 2.656804 2.624756 0.000000 6 H 1.086502 2.028396 3.244894 3.803311 1.787394 7 H 1.090305 2.077912 2.692445 3.054439 1.784916 8 H 3.264096 2.001596 1.099286 2.030990 3.710747 6 7 8 6 H 0.000000 7 H 1.785528 0.000000 8 H 4.003772 3.484011 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2688159 6.3979710 5.1598682 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4329556920 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000030 0.003096 -0.000709 Rot= 0.999994 -0.002724 0.000185 -0.002230 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137198459 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000665468 0.007867937 0.000268094 2 8 -0.001790928 -0.016419386 -0.000440638 3 6 0.007752108 0.017666876 0.000245508 4 8 -0.005286722 -0.009129465 -0.000087143 5 1 0.000000462 0.000004080 -0.000000821 6 1 -0.000004478 0.000004223 -0.000002569 7 1 0.000001318 0.000003574 0.000001076 8 1 -0.000006292 0.000002161 0.000016493 ------------------------------------------------------------------- Cartesian Forces: Max 0.017666876 RMS 0.005841645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012358909 RMS 0.003222552 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 326 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.10D-06 DEPred=-2.11D-06 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 3.52D-02 DXNew= 8.4853D-01 1.0566D-01 Trust test= 9.99D-01 RLast= 3.52D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.03964 0.09878 0.10346 0.16150 Eigenvalues --- 0.16718 0.17107 0.20564 0.23931 0.27608 Eigenvalues --- 0.33695 0.34672 0.34824 0.35066 0.36576 Eigenvalues --- 0.39788 0.926441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.15402647D-04 Quartic linear search produced a step of 0.00014. Iteration 1 RMS(Cart)= 0.00026218 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 0.00000 0.00000 0.00000 0.00000 2.72805 R2 2.05809 0.00000 0.00000 0.00001 0.00001 2.05809 R3 2.05319 0.00000 -0.00000 0.00000 0.00000 2.05320 R4 2.06038 -0.00000 -0.00000 -0.00001 -0.00001 2.06037 R5 2.54432 -0.00000 -0.00000 -0.00001 -0.00001 2.54431 R6 2.26463 -0.00000 0.00000 -0.00000 -0.00000 2.26463 R7 2.07735 -0.00000 -0.00000 -0.00001 -0.00001 2.07734 A1 1.93705 -0.00000 0.00000 -0.00003 -0.00003 1.93703 A2 1.84514 0.00001 -0.00000 0.00002 0.00002 1.84516 A3 1.90914 -0.00000 0.00000 0.00002 0.00002 1.90916 A4 1.92830 -0.00001 0.00000 -0.00004 -0.00004 1.92827 A5 1.91932 0.00000 -0.00000 -0.00001 -0.00001 1.91931 A6 1.92370 0.00000 0.00000 0.00003 0.00003 1.92373 A7 2.03284 0.00001 -0.00000 0.00000 0.00000 2.03284 A8 2.19927 0.00010 -0.00000 -0.00001 -0.00001 2.19926 A9 1.91008 -0.00017 -0.00000 0.00010 0.00010 1.91018 A10 2.16743 0.00065 -0.00000 -0.00009 -0.00009 2.16734 D1 0.98675 0.00000 0.00000 0.00054 0.00055 0.98729 D2 3.07804 -0.00000 0.00000 0.00050 0.00050 3.07854 D3 -1.13408 0.00000 0.00000 0.00056 0.00056 -1.13352 D4 -0.61087 0.01236 0.00000 0.00000 0.00000 -0.61087 D5 2.64859 0.00697 0.00000 -0.00004 -0.00004 2.64855 D6 -3.00714 -0.00609 0.00000 -0.00006 -0.00006 -3.00720 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000689 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-4.332240D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0903 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3464 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1984 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0993 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9848 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.7187 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.3859 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4836 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9688 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2197 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4731 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0087 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4395 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.1845 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 56.5365 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 176.3585 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -64.9782 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -35.0 -DE/DX = 0.0124 ! ! D5 D(1,2,3,8) 151.7531 -DE/DX = 0.007 ! ! D6 D(2,3,4,8) -172.2965 -DE/DX = -0.0061 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400271 RMS(Int)= 0.00218531 Iteration 2 RMS(Cart)= 0.00001484 RMS(Int)= 0.00218527 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218527 Iteration 1 RMS(Cart)= 0.00144308 RMS(Int)= 0.00078808 Iteration 2 RMS(Cart)= 0.00052040 RMS(Int)= 0.00087424 Iteration 3 RMS(Cart)= 0.00018769 RMS(Int)= 0.00094139 Iteration 4 RMS(Cart)= 0.00006770 RMS(Int)= 0.00096920 Iteration 5 RMS(Cart)= 0.00002442 RMS(Int)= 0.00097964 Iteration 6 RMS(Cart)= 0.00000881 RMS(Int)= 0.00098346 Iteration 7 RMS(Cart)= 0.00000318 RMS(Int)= 0.00098484 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00098534 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048349 -0.024215 0.074578 2 8 0 1.359430 0.063110 0.672481 3 6 0 1.409565 0.024191 2.017378 4 8 0 0.591559 0.477934 2.766462 5 1 0 -0.604558 0.762633 0.449699 6 1 0 0.204332 0.088780 -0.994718 7 1 0 -0.383856 -1.001473 0.291190 8 1 0 2.376476 -0.390960 2.335430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443624 0.000000 3 C 2.372704 1.346393 0.000000 4 O 2.791679 2.268581 1.198391 0.000000 5 H 1.089097 2.096715 2.656991 2.622811 0.000000 6 H 1.086505 2.028415 3.244916 3.801034 1.787379 7 H 1.090301 2.077924 2.692224 3.044183 1.784910 8 H 3.265904 2.001489 1.099284 2.031426 3.711243 6 7 8 6 H 0.000000 7 H 1.785547 0.000000 8 H 4.004778 3.488707 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2171688 6.4136200 5.1629011 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4518850656 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000738 -0.001784 -0.002369 Rot= 0.999999 -0.001118 0.000367 -0.000845 Ang= -0.17 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137531938 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000634016 0.007774179 0.000289071 2 8 -0.001596005 -0.016055372 -0.000220431 3 6 0.007149459 0.016857327 -0.000015954 4 8 -0.005007978 -0.008834394 -0.000066619 5 1 0.000003839 -0.000027692 0.000010475 6 1 0.000035864 0.000002093 0.000002300 7 1 -0.000015597 0.000031288 0.000032039 8 1 0.000064436 0.000252570 -0.000030884 ------------------------------------------------------------------- Cartesian Forces: Max 0.016857327 RMS 0.005626510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012074082 RMS 0.003150271 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 327 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.03963 0.09878 0.10346 0.16151 Eigenvalues --- 0.16718 0.17109 0.20575 0.23932 0.27607 Eigenvalues --- 0.33695 0.34672 0.34824 0.35066 0.36576 Eigenvalues --- 0.39789 0.926441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-4.11052852D-06 EMin= 8.15442569D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01039391 RMS(Int)= 0.00005622 Iteration 2 RMS(Cart)= 0.00006118 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 -0.00005 0.00000 0.00007 0.00007 2.72812 R2 2.05810 -0.00002 0.00000 0.00002 0.00002 2.05811 R3 2.05320 0.00000 0.00000 -0.00003 -0.00003 2.05316 R4 2.06037 -0.00002 0.00000 -0.00012 -0.00012 2.06025 R5 2.54431 -0.00027 0.00000 -0.00083 -0.00083 2.54349 R6 2.26463 0.00003 0.00000 0.00018 0.00018 2.26481 R7 2.07735 -0.00005 0.00000 -0.00009 -0.00009 2.07725 A1 1.93703 -0.00000 0.00000 -0.00001 -0.00001 1.93701 A2 1.84516 -0.00004 0.00000 -0.00067 -0.00067 1.84449 A3 1.90916 0.00001 0.00000 0.00075 0.00075 1.90991 A4 1.92827 0.00003 0.00000 0.00028 0.00028 1.92855 A5 1.91931 -0.00003 0.00000 -0.00090 -0.00090 1.91841 A6 1.92373 0.00004 0.00000 0.00059 0.00059 1.92432 A7 2.03284 -0.00015 0.00000 -0.00090 -0.00090 2.03194 A8 2.19940 0.00008 0.00000 -0.00017 -0.00017 2.19923 A9 1.90993 -0.00018 0.00000 -0.00021 -0.00022 1.90971 A10 2.16824 0.00061 0.00000 -0.00017 -0.00018 2.16806 D1 0.98729 0.00000 0.00000 0.01966 0.01966 1.00695 D2 3.07854 0.00001 0.00000 0.01959 0.01959 3.09813 D3 -1.13352 0.00003 0.00000 0.02029 0.02029 -1.11323 D4 -0.59341 0.01207 0.00000 0.00000 0.00000 -0.59341 D5 2.65839 0.00703 0.00000 0.00540 0.00540 2.66380 D6 -3.01580 -0.00570 0.00000 0.00617 0.00617 -3.00963 Item Value Threshold Converged? Maximum Force 0.000270 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.026691 0.001800 NO RMS Displacement 0.010392 0.001200 NO Predicted change in Energy=-2.061079D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048502 -0.022075 0.074717 2 8 0 1.359273 0.069296 0.672789 3 6 0 1.408984 0.020762 2.016950 4 8 0 0.587553 0.463809 2.768835 5 1 0 -0.603353 0.769810 0.440994 6 1 0 0.206268 0.079524 -0.995443 7 1 0 -0.386473 -0.995755 0.301357 8 1 0 2.380542 -0.385372 2.332301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443661 0.000000 3 C 2.371711 1.345956 0.000000 4 O 2.790149 2.268171 1.198487 0.000000 5 H 1.089107 2.096747 2.663496 2.632629 0.000000 6 H 1.086488 2.027935 3.244147 3.803004 1.787549 7 H 1.090239 2.078442 2.683325 3.027789 1.784308 8 H 3.266050 2.000924 1.099234 2.031374 3.716869 6 7 8 6 H 0.000000 7 H 1.785849 0.000000 8 H 4.002184 3.486212 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.2037483 6.4202931 5.1659299 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4699480564 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000065 0.003118 -0.000753 Rot= 0.999994 -0.002749 0.000184 -0.002255 Ang= -0.41 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137533991 A.U. after 8 cycles NFock= 8 Conv=0.86D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000678281 0.007778384 0.000301782 2 8 -0.001649748 -0.016284809 -0.000519719 3 6 0.007384815 0.017626739 0.000340825 4 8 -0.005048350 -0.009133466 -0.000138262 5 1 0.000000823 0.000003881 -0.000000554 6 1 -0.000004623 0.000004118 -0.000002565 7 1 0.000001817 0.000003168 0.000001309 8 1 -0.000006452 0.000001985 0.000017183 ------------------------------------------------------------------- Cartesian Forces: Max 0.017626739 RMS 0.005786192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012224836 RMS 0.003187924 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 327 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.05D-06 DEPred=-2.06D-06 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 8.4853D-01 1.0621D-01 Trust test= 9.96D-01 RLast= 3.54D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.03962 0.09878 0.10342 0.16159 Eigenvalues --- 0.16722 0.17124 0.20568 0.23942 0.27614 Eigenvalues --- 0.33702 0.34671 0.34825 0.35066 0.36557 Eigenvalues --- 0.39810 0.926411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.18326658D-04 Quartic linear search produced a step of -0.00251. Iteration 1 RMS(Cart)= 0.00015831 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72812 0.00000 -0.00000 -0.00000 -0.00000 2.72812 R2 2.05811 0.00000 -0.00000 0.00001 0.00001 2.05812 R3 2.05316 0.00000 0.00000 0.00000 0.00000 2.05317 R4 2.06025 -0.00000 0.00000 -0.00001 -0.00001 2.06025 R5 2.54349 -0.00000 0.00000 -0.00001 -0.00001 2.54348 R6 2.26481 -0.00000 -0.00000 -0.00000 -0.00000 2.26481 R7 2.07725 -0.00000 0.00000 -0.00001 -0.00001 2.07725 A1 1.93701 -0.00000 0.00000 -0.00003 -0.00003 1.93698 A2 1.84449 0.00001 0.00000 0.00003 0.00003 1.84452 A3 1.90991 -0.00000 -0.00000 0.00001 0.00001 1.90992 A4 1.92855 -0.00000 -0.00000 -0.00003 -0.00003 1.92852 A5 1.91841 0.00000 0.00000 -0.00001 -0.00000 1.91841 A6 1.92432 0.00000 -0.00000 0.00003 0.00003 1.92435 A7 2.03194 0.00001 0.00000 0.00001 0.00001 2.03195 A8 2.19923 0.00010 0.00000 -0.00000 -0.00000 2.19923 A9 1.90971 -0.00016 0.00000 0.00010 0.00010 1.90981 A10 2.16806 0.00063 0.00000 -0.00009 -0.00009 2.16797 D1 1.00695 0.00000 -0.00005 0.00038 0.00033 1.00728 D2 3.09813 -0.00000 -0.00005 0.00034 0.00029 3.09842 D3 -1.11323 0.00000 -0.00005 0.00040 0.00035 -1.11288 D4 -0.59341 0.01222 -0.00000 0.00000 0.00000 -0.59341 D5 2.66380 0.00690 -0.00001 -0.00003 -0.00004 2.66376 D6 -3.00963 -0.00603 -0.00002 -0.00004 -0.00006 -3.00969 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000158 0.001200 YES Predicted change in Energy=-4.343951D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.346 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1985 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9826 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.6814 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4298 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4979 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.9168 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2553 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4217 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0068 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.4186 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.2209 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 57.6942 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 177.5098 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -63.7832 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -34.0 -DE/DX = 0.0122 ! ! D5 D(1,2,3,8) 152.6245 -DE/DX = 0.0069 ! ! D6 D(2,3,4,8) -172.4392 -DE/DX = -0.006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400205 RMS(Int)= 0.00218571 Iteration 2 RMS(Cart)= 0.00001486 RMS(Int)= 0.00218567 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218567 Iteration 1 RMS(Cart)= 0.00144337 RMS(Int)= 0.00078850 Iteration 2 RMS(Cart)= 0.00052069 RMS(Int)= 0.00087472 Iteration 3 RMS(Cart)= 0.00018786 RMS(Int)= 0.00094195 Iteration 4 RMS(Cart)= 0.00006778 RMS(Int)= 0.00096980 Iteration 5 RMS(Cart)= 0.00002446 RMS(Int)= 0.00098026 Iteration 6 RMS(Cart)= 0.00000883 RMS(Int)= 0.00098408 Iteration 7 RMS(Cart)= 0.00000318 RMS(Int)= 0.00098547 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00098597 Iteration 9 RMS(Cart)= 0.00000041 RMS(Int)= 0.00098615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048516 -0.021414 0.075051 2 8 0 1.359919 0.066390 0.672270 3 6 0 1.410096 0.021144 2.016525 4 8 0 0.582730 0.454447 2.767584 5 1 0 -0.599948 0.774165 0.439348 6 1 0 0.206165 0.076492 -0.995473 7 1 0 -0.390296 -0.992659 0.304709 8 1 0 2.384115 -0.378565 2.332486 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443661 0.000000 3 C 2.371715 1.345952 0.000000 4 O 2.785959 2.268249 1.198489 0.000000 5 H 1.089112 2.096730 2.663608 2.630899 0.000000 6 H 1.086490 2.027959 3.244171 3.800691 1.787535 7 H 1.090236 2.078446 2.683193 3.017723 1.784306 8 H 3.267812 2.000821 1.099232 2.031799 3.717176 6 7 8 6 H 0.000000 7 H 1.785867 0.000000 8 H 4.003231 3.490896 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1540289 6.4355958 5.1688564 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.4884046993 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000736 -0.001780 -0.002328 Rot= 0.999999 -0.001100 0.000356 -0.000816 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137863737 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000641279 0.007669458 0.000323037 2 8 -0.001465104 -0.015899554 -0.000299231 3 6 0.006800739 0.016796781 0.000077901 4 8 -0.004775846 -0.008825916 -0.000119978 5 1 0.000004378 -0.000025336 0.000012357 6 1 0.000035228 0.000003177 0.000002270 7 1 -0.000016932 0.000031819 0.000031497 8 1 0.000058816 0.000249571 -0.000027854 ------------------------------------------------------------------- Cartesian Forces: Max 0.016796781 RMS 0.005566068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011930018 RMS 0.003113009 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 328 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.03961 0.09878 0.10341 0.16159 Eigenvalues --- 0.16722 0.17126 0.20578 0.23942 0.27613 Eigenvalues --- 0.33702 0.34671 0.34825 0.35066 0.36557 Eigenvalues --- 0.39810 0.926411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.97851761D-06 EMin= 8.18366331D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01017253 RMS(Int)= 0.00005388 Iteration 2 RMS(Cart)= 0.00005865 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72812 -0.00006 0.00000 0.00006 0.00006 2.72818 R2 2.05812 -0.00002 0.00000 0.00003 0.00003 2.05815 R3 2.05317 0.00000 0.00000 -0.00003 -0.00003 2.05314 R4 2.06025 -0.00001 0.00000 -0.00012 -0.00012 2.06013 R5 2.54348 -0.00027 0.00000 -0.00082 -0.00082 2.54266 R6 2.26482 0.00003 0.00000 0.00018 0.00018 2.26499 R7 2.07725 -0.00005 0.00000 -0.00010 -0.00010 2.07715 A1 1.93698 -0.00001 0.00000 -0.00008 -0.00008 1.93691 A2 1.84452 -0.00004 0.00000 -0.00061 -0.00061 1.84391 A3 1.90992 0.00001 0.00000 0.00075 0.00075 1.91067 A4 1.92852 0.00003 0.00000 0.00024 0.00024 1.92876 A5 1.91841 -0.00003 0.00000 -0.00088 -0.00088 1.91753 A6 1.92435 0.00004 0.00000 0.00062 0.00062 1.92497 A7 2.03195 -0.00016 0.00000 -0.00089 -0.00089 2.03107 A8 2.19937 0.00007 0.00000 -0.00020 -0.00021 2.19916 A9 1.90957 -0.00017 0.00000 -0.00018 -0.00019 1.90938 A10 2.16886 0.00060 0.00000 -0.00014 -0.00015 2.16871 D1 1.00729 0.00000 0.00000 0.01927 0.01927 1.02656 D2 3.09842 0.00001 0.00000 0.01915 0.01915 3.11758 D3 -1.11288 0.00003 0.00000 0.01992 0.01992 -1.09295 D4 -0.57596 0.01193 0.00000 0.00000 0.00000 -0.57596 D5 2.67361 0.00695 0.00000 0.00530 0.00530 2.67891 D6 -3.01829 -0.00564 0.00000 0.00605 0.00605 -3.01224 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.026349 0.001800 NO RMS Displacement 0.010171 0.001200 NO Predicted change in Energy=-1.995018D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048673 -0.019332 0.075204 2 8 0 1.359763 0.072451 0.672586 3 6 0 1.409561 0.017763 2.016072 4 8 0 0.578931 0.440503 2.769692 5 1 0 -0.598705 0.781078 0.430795 6 1 0 0.207992 0.067451 -0.996019 7 1 0 -0.392860 -0.986908 0.314618 8 1 0 2.387942 -0.373007 2.329552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443692 0.000000 3 C 2.370730 1.345520 0.000000 4 O 2.784401 2.267822 1.198583 0.000000 5 H 1.089128 2.096714 2.669997 2.640693 0.000000 6 H 1.086477 2.027522 3.243289 3.802282 1.787686 7 H 1.090172 2.078958 2.674514 3.001545 1.783716 8 H 3.267927 2.000280 1.099181 2.031758 3.722532 6 7 8 6 H 0.000000 7 H 1.786187 0.000000 8 H 4.000701 3.488509 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.1406350 6.4423832 5.1719493 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5069214391 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000095 0.003045 -0.000786 Rot= 0.999994 -0.002702 0.000181 -0.002214 Ang= -0.40 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.137865719 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000688412 0.007680358 0.000332810 2 8 -0.001510854 -0.016126518 -0.000593846 3 6 0.007014413 0.017553575 0.000430794 4 8 -0.004807448 -0.009118767 -0.000186613 5 1 0.000001042 0.000003386 -0.000000257 6 1 -0.000004384 0.000003700 -0.000002310 7 1 0.000002155 0.000002472 0.000001483 8 1 -0.000006511 0.000001793 0.000017939 ------------------------------------------------------------------- Cartesian Forces: Max 0.017553575 RMS 0.005723077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012075568 RMS 0.003149324 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 328 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.98D-06 DEPred=-2.00D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.47D-02 DXNew= 8.4853D-01 1.0408D-01 Trust test= 9.94D-01 RLast= 3.47D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00082 0.03954 0.09877 0.10337 0.16165 Eigenvalues --- 0.16725 0.17142 0.20567 0.23960 0.27618 Eigenvalues --- 0.33709 0.34670 0.34825 0.35066 0.36541 Eigenvalues --- 0.39840 0.926401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.24189085D-04 Quartic linear search produced a step of -0.00491. Iteration 1 RMS(Cart)= 0.00007663 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72818 0.00000 -0.00000 -0.00000 -0.00000 2.72818 R2 2.05815 0.00000 -0.00000 0.00001 0.00001 2.05816 R3 2.05314 0.00000 0.00000 0.00000 0.00000 2.05315 R4 2.06013 -0.00000 0.00000 -0.00001 -0.00001 2.06012 R5 2.54266 0.00000 0.00000 -0.00001 -0.00000 2.54266 R6 2.26499 -0.00000 -0.00000 -0.00000 -0.00000 2.26499 R7 2.07715 -0.00000 0.00000 -0.00001 -0.00001 2.07715 A1 1.93691 -0.00000 0.00000 -0.00003 -0.00003 1.93688 A2 1.84391 0.00001 0.00000 0.00003 0.00003 1.84394 A3 1.91067 -0.00000 -0.00000 0.00000 -0.00000 1.91066 A4 1.92876 -0.00000 -0.00000 -0.00003 -0.00003 1.92873 A5 1.91753 0.00000 0.00000 -0.00000 0.00000 1.91753 A6 1.92497 0.00000 -0.00000 0.00003 0.00003 1.92499 A7 2.03107 0.00001 0.00000 0.00001 0.00002 2.03108 A8 2.19916 0.00010 0.00000 0.00000 0.00000 2.19917 A9 1.90938 -0.00016 0.00000 0.00010 0.00010 1.90948 A10 2.16871 0.00061 0.00000 -0.00010 -0.00010 2.16861 D1 1.02656 -0.00000 -0.00009 0.00025 0.00015 1.02671 D2 3.11758 -0.00000 -0.00009 0.00022 0.00012 3.11770 D3 -1.09295 0.00000 -0.00010 0.00027 0.00017 -1.09278 D4 -0.57596 0.01208 -0.00000 0.00000 0.00000 -0.57596 D5 2.67891 0.00682 -0.00003 -0.00001 -0.00004 2.67887 D6 -3.01224 -0.00595 -0.00003 -0.00003 -0.00006 -3.01230 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000202 0.001800 YES RMS Displacement 0.000077 0.001200 YES Predicted change in Energy=-4.412962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0902 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3455 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1986 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0992 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9765 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.6483 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.4732 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5099 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8661 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.2924 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3715 -DE/DX = 0.0 ! ! A8 A(2,3,4) 126.0029 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3996 -DE/DX = -0.0002 ! ! A10 A(4,3,8) 124.2578 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 58.8173 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 178.6239 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -62.6216 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -33.0 -DE/DX = 0.0121 ! ! D5 D(1,2,3,8) 153.4901 -DE/DX = 0.0068 ! ! D6 D(2,3,4,8) -172.5886 -DE/DX = -0.006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400145 RMS(Int)= 0.00218610 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00218606 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218606 Iteration 1 RMS(Cart)= 0.00144367 RMS(Int)= 0.00078893 Iteration 2 RMS(Cart)= 0.00052099 RMS(Int)= 0.00087520 Iteration 3 RMS(Cart)= 0.00018804 RMS(Int)= 0.00094251 Iteration 4 RMS(Cart)= 0.00006787 RMS(Int)= 0.00097039 Iteration 5 RMS(Cart)= 0.00002450 RMS(Int)= 0.00098087 Iteration 6 RMS(Cart)= 0.00000884 RMS(Int)= 0.00098471 Iteration 7 RMS(Cart)= 0.00000319 RMS(Int)= 0.00098610 Iteration 8 RMS(Cart)= 0.00000115 RMS(Int)= 0.00098660 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098678 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048682 -0.018692 0.075530 2 8 0 1.360406 0.069482 0.672062 3 6 0 1.410641 0.018184 2.015663 4 8 0 0.574321 0.431179 2.768398 5 1 0 -0.595280 0.785330 0.429183 6 1 0 0.207816 0.064470 -0.996009 7 1 0 -0.396641 -0.983795 0.317876 8 1 0 2.391353 -0.366158 2.329797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443691 0.000000 3 C 2.370740 1.345518 0.000000 4 O 2.780327 2.267902 1.198585 0.000000 5 H 1.089132 2.096696 2.670046 2.639188 0.000000 6 H 1.086479 2.027547 3.243316 3.799942 1.787673 7 H 1.090169 2.078955 2.674455 2.991651 1.783718 8 H 3.269642 2.000180 1.099180 2.032172 3.722665 6 7 8 6 H 0.000000 7 H 1.786203 0.000000 8 H 4.001782 3.493167 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0927954 6.4573337 5.1747713 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5249003590 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000731 -0.001770 -0.002285 Rot= 0.999999 -0.001087 0.000345 -0.000792 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138191311 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000646205 0.007555510 0.000354010 2 8 -0.001336615 -0.015720259 -0.000372914 3 6 0.006449203 0.016703739 0.000167141 4 8 -0.004541340 -0.008798672 -0.000170550 5 1 0.000005044 -0.000023044 0.000014293 6 1 0.000034551 0.000004204 0.000002235 7 1 -0.000018103 0.000032128 0.000030735 8 1 0.000053465 0.000246393 -0.000024949 ------------------------------------------------------------------- Cartesian Forces: Max 0.016703739 RMS 0.005497931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011770444 RMS 0.003071691 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 329 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00082 0.03954 0.09877 0.10336 0.16166 Eigenvalues --- 0.16725 0.17144 0.20578 0.23960 0.27616 Eigenvalues --- 0.33709 0.34670 0.34825 0.35066 0.36541 Eigenvalues --- 0.39841 0.926401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.80988196D-06 EMin= 8.24228884D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00971616 RMS(Int)= 0.00004925 Iteration 2 RMS(Cart)= 0.00005353 RMS(Int)= 0.00000152 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000152 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72818 -0.00006 0.00000 0.00004 0.00004 2.72822 R2 2.05816 -0.00002 0.00000 0.00004 0.00004 2.05820 R3 2.05315 0.00000 0.00000 -0.00002 -0.00002 2.05313 R4 2.06012 -0.00001 0.00000 -0.00012 -0.00012 2.06000 R5 2.54266 -0.00027 0.00000 -0.00080 -0.00080 2.54186 R6 2.26500 0.00003 0.00000 0.00017 0.00017 2.26517 R7 2.07715 -0.00005 0.00000 -0.00010 -0.00010 2.07705 A1 1.93688 -0.00001 0.00000 -0.00014 -0.00014 1.93673 A2 1.84394 -0.00004 0.00000 -0.00054 -0.00054 1.84341 A3 1.91067 0.00002 0.00000 0.00073 0.00073 1.91140 A4 1.92873 0.00003 0.00000 0.00020 0.00020 1.92894 A5 1.91753 -0.00003 0.00000 -0.00085 -0.00085 1.91668 A6 1.92499 0.00004 0.00000 0.00064 0.00064 1.92563 A7 2.03108 -0.00016 0.00000 -0.00086 -0.00086 2.03022 A8 2.19930 0.00006 0.00000 -0.00023 -0.00023 2.19907 A9 1.90925 -0.00016 0.00000 -0.00016 -0.00016 1.90908 A10 2.16948 0.00058 0.00000 -0.00012 -0.00013 2.16935 D1 1.02671 0.00000 0.00000 0.01840 0.01840 1.04511 D2 3.11770 0.00001 0.00000 0.01824 0.01824 3.13594 D3 -1.09278 0.00003 0.00000 0.01907 0.01907 -1.07371 D4 -0.55851 0.01177 0.00000 0.00000 0.00000 -0.55851 D5 2.68872 0.00686 0.00000 0.00520 0.00520 2.69392 D6 -3.02090 -0.00556 0.00000 0.00594 0.00594 -3.01496 Item Value Threshold Converged? Maximum Force 0.000266 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.025374 0.001800 NO RMS Displacement 0.009715 0.001200 NO Predicted change in Energy=-1.910658D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048839 -0.016718 0.075691 2 8 0 1.360257 0.075234 0.672380 3 6 0 1.410146 0.014899 2.015193 4 8 0 0.570798 0.417752 2.770197 5 1 0 -0.594009 0.791832 0.421008 6 1 0 0.209499 0.055868 -0.996378 7 1 0 -0.399114 -0.978155 0.327290 8 1 0 2.394880 -0.360711 2.327119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443714 0.000000 3 C 2.369773 1.345094 0.000000 4 O 2.778770 2.267465 1.198676 0.000000 5 H 1.089151 2.096630 2.676134 2.648660 0.000000 6 H 1.086468 2.027159 3.242344 3.801129 1.787806 7 H 1.090104 2.079448 2.666195 2.976084 1.783149 8 H 3.269735 1.999663 1.099128 2.032141 3.727610 6 7 8 6 H 0.000000 7 H 1.786536 0.000000 8 H 3.999382 3.490982 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0797114 6.4641257 5.1778748 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5436399070 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000120 0.002884 -0.000807 Rot= 0.999994 -0.002588 0.000176 -0.002113 Ang= -0.38 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138193206 A.U. after 8 cycles NFock= 8 Conv=0.82D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000694441 0.007572656 0.000360082 2 8 -0.001377088 -0.015942354 -0.000659864 3 6 0.006644303 0.017444099 0.000512206 4 8 -0.004565799 -0.009083370 -0.000230662 5 1 0.000001074 0.000002711 -0.000000006 6 1 -0.000003816 0.000003045 -0.000001866 7 1 0.000002247 0.000001642 0.000001527 8 1 -0.000006480 0.000001571 0.000018584 ------------------------------------------------------------------- Cartesian Forces: Max 0.017444099 RMS 0.005651552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011909514 RMS 0.003106334 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 329 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.90D-06 DEPred=-1.91D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.32D-02 DXNew= 8.4853D-01 9.9533D-02 Trust test= 9.92D-01 RLast= 3.32D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.03944 0.09875 0.10332 0.16169 Eigenvalues --- 0.16726 0.17161 0.20564 0.23986 0.27619 Eigenvalues --- 0.33717 0.34669 0.34825 0.35066 0.36530 Eigenvalues --- 0.39879 0.926391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.32073599D-04 Quartic linear search produced a step of -0.00668. Iteration 1 RMS(Cart)= 0.00003882 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72822 -0.00000 -0.00000 -0.00000 -0.00000 2.72822 R2 2.05820 0.00000 -0.00000 0.00000 0.00000 2.05820 R3 2.05313 0.00000 0.00000 0.00000 0.00000 2.05313 R4 2.06000 -0.00000 0.00000 -0.00000 -0.00000 2.05999 R5 2.54186 0.00000 0.00001 -0.00001 -0.00000 2.54186 R6 2.26517 -0.00000 -0.00000 0.00000 -0.00000 2.26517 R7 2.07705 -0.00000 0.00000 -0.00001 -0.00001 2.07705 A1 1.93673 -0.00000 0.00000 -0.00003 -0.00003 1.93671 A2 1.84341 0.00001 0.00000 0.00003 0.00003 1.84344 A3 1.91140 -0.00000 -0.00000 -0.00001 -0.00001 1.91139 A4 1.92894 -0.00000 -0.00000 -0.00002 -0.00002 1.92891 A5 1.91668 0.00000 0.00001 -0.00000 0.00000 1.91668 A6 1.92563 0.00000 -0.00000 0.00003 0.00002 1.92565 A7 2.03022 0.00001 0.00001 0.00002 0.00002 2.03024 A8 2.19907 0.00010 0.00000 0.00001 0.00001 2.19908 A9 1.90908 -0.00015 0.00000 0.00010 0.00010 1.90918 A10 2.16935 0.00058 0.00000 -0.00010 -0.00010 2.16925 D1 1.04511 -0.00000 -0.00012 0.00015 0.00003 1.04514 D2 3.13594 -0.00000 -0.00012 0.00013 0.00001 3.13595 D3 -1.07371 0.00000 -0.00013 0.00018 0.00005 -1.07366 D4 -0.55851 0.01191 -0.00000 0.00000 0.00000 -0.55851 D5 2.69392 0.00673 -0.00003 -0.00000 -0.00004 2.69388 D6 -3.01496 -0.00587 -0.00004 -0.00002 -0.00006 -3.01502 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000118 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.467292D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3451 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1987 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9666 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.6194 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.515 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5198 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8176 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3304 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.3232 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9975 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3823 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.2948 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 59.8803 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) 179.6761 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -61.5193 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -32.0 -DE/DX = 0.0119 ! ! D5 D(1,2,3,8) 154.3502 -DE/DX = 0.0067 ! ! D6 D(2,3,4,8) -172.7446 -DE/DX = -0.0059 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400089 RMS(Int)= 0.00218649 Iteration 2 RMS(Cart)= 0.00001490 RMS(Int)= 0.00218645 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218645 Iteration 1 RMS(Cart)= 0.00144399 RMS(Int)= 0.00078934 Iteration 2 RMS(Cart)= 0.00052128 RMS(Int)= 0.00087568 Iteration 3 RMS(Cart)= 0.00018821 RMS(Int)= 0.00094305 Iteration 4 RMS(Cart)= 0.00006796 RMS(Int)= 0.00097098 Iteration 5 RMS(Cart)= 0.00002454 RMS(Int)= 0.00098148 Iteration 6 RMS(Cart)= 0.00000886 RMS(Int)= 0.00098532 Iteration 7 RMS(Cart)= 0.00000320 RMS(Int)= 0.00098672 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00098722 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048843 -0.016091 0.076012 2 8 0 1.360895 0.072223 0.671851 3 6 0 1.411193 0.015353 2.014799 4 8 0 0.566388 0.408433 2.768871 5 1 0 -0.590567 0.796001 0.419404 6 1 0 0.209261 0.052911 -0.996332 7 1 0 -0.402858 -0.975014 0.330483 8 1 0 2.398141 -0.353816 2.327412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443713 0.000000 3 C 2.369786 1.345093 0.000000 4 O 2.774809 2.267547 1.198679 0.000000 5 H 1.089154 2.096614 2.676143 2.647403 0.000000 6 H 1.086470 2.027183 3.242370 3.798774 1.787797 7 H 1.090102 2.079439 2.666183 2.966327 1.783154 8 H 3.271401 1.999567 1.099126 2.032543 3.727593 6 7 8 6 H 0.000000 7 H 1.786550 0.000000 8 H 4.000487 3.495599 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0336805 6.4787266 5.1805982 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5611540160 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000724 -0.001751 -0.002241 Rot= 0.999999 -0.001081 0.000333 -0.000775 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138514182 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000647527 0.007431617 0.000380718 2 8 -0.001213288 -0.015515600 -0.000438738 3 6 0.006097961 0.016575182 0.000248852 4 8 -0.004306099 -0.008750850 -0.000216707 5 1 0.000005824 -0.000020802 0.000016222 6 1 0.000033806 0.000005173 0.000002164 7 1 -0.000019107 0.000032245 0.000029775 8 1 0.000048429 0.000243035 -0.000022286 ------------------------------------------------------------------- Cartesian Forces: Max 0.016575182 RMS 0.005421440 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011593891 RMS 0.003025930 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 330 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00083 0.03944 0.09875 0.10332 0.16169 Eigenvalues --- 0.16726 0.17163 0.20574 0.23986 0.27618 Eigenvalues --- 0.33716 0.34669 0.34825 0.35066 0.36531 Eigenvalues --- 0.39880 0.926391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.61450268D-06 EMin= 8.32113797D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00907302 RMS(Int)= 0.00004309 Iteration 2 RMS(Cart)= 0.00004670 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72822 -0.00006 0.00000 0.00003 0.00003 2.72825 R2 2.05820 -0.00001 0.00000 0.00004 0.00004 2.05824 R3 2.05313 0.00000 0.00000 -0.00001 -0.00001 2.05312 R4 2.05999 -0.00001 0.00000 -0.00012 -0.00012 2.05987 R5 2.54186 -0.00026 0.00000 -0.00078 -0.00078 2.54108 R6 2.26518 0.00003 0.00000 0.00017 0.00017 2.26534 R7 2.07705 -0.00004 0.00000 -0.00010 -0.00010 2.07695 A1 1.93671 -0.00001 0.00000 -0.00021 -0.00021 1.93650 A2 1.84344 -0.00004 0.00000 -0.00046 -0.00046 1.84297 A3 1.91139 0.00002 0.00000 0.00070 0.00070 1.91209 A4 1.92891 0.00003 0.00000 0.00017 0.00017 1.92908 A5 1.91668 -0.00003 0.00000 -0.00080 -0.00080 1.91588 A6 1.92565 0.00004 0.00000 0.00064 0.00064 1.92629 A7 2.03024 -0.00016 0.00000 -0.00082 -0.00082 2.02942 A8 2.19921 0.00005 0.00000 -0.00024 -0.00025 2.19896 A9 1.90895 -0.00015 0.00000 -0.00014 -0.00014 1.90880 A10 2.17010 0.00056 0.00000 -0.00010 -0.00011 2.16999 D1 1.04514 0.00000 0.00000 0.01714 0.01714 1.06229 D2 3.13595 0.00000 0.00000 0.01696 0.01696 -3.13028 D3 -1.07366 0.00003 0.00000 0.01782 0.01782 -1.05584 D4 -0.54105 0.01159 0.00000 0.00000 0.00000 -0.54105 D5 2.70374 0.00676 0.00000 0.00510 0.00510 2.70884 D6 -3.02362 -0.00548 0.00000 0.00583 0.00583 -3.01780 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.023877 0.001800 NO RMS Displacement 0.009072 0.001200 NO Predicted change in Energy=-1.812941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048997 -0.014267 0.076176 2 8 0 1.360761 0.077520 0.672162 3 6 0 1.410734 0.012202 2.014324 4 8 0 0.563187 0.395798 2.770341 5 1 0 -0.589280 0.801986 0.411793 6 1 0 0.210776 0.044925 -0.996541 7 1 0 -0.405210 -0.969613 0.339217 8 1 0 2.401332 -0.348550 2.325029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443728 0.000000 3 C 2.368849 1.344679 0.000000 4 O 2.773277 2.267108 1.198768 0.000000 5 H 1.089176 2.096497 2.681776 2.656298 0.000000 6 H 1.086462 2.026845 3.241339 3.799567 1.787913 7 H 1.090037 2.079903 2.658496 2.951695 1.782614 8 H 3.271477 1.999073 1.099074 2.032519 3.732019 6 7 8 6 H 0.000000 7 H 1.786890 0.000000 8 H 3.998273 3.493687 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 21.0211296 6.4854268 5.1836659 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5798936932 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.28D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000139 0.002654 -0.000816 Rot= 0.999995 -0.002421 0.000169 -0.001963 Ang= -0.36 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138515978 A.U. after 8 cycles NFock= 8 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000695355 0.007454476 0.000382627 2 8 -0.001250754 -0.015730997 -0.000715417 3 6 0.006277501 0.017296259 0.000582642 4 8 -0.004325024 -0.009026021 -0.000269202 5 1 0.000000943 0.000001951 0.000000189 6 1 -0.000003044 0.000002245 -0.000001315 7 1 0.000002101 0.000000778 0.000001443 8 1 -0.000006368 0.000001309 0.000019033 ------------------------------------------------------------------- Cartesian Forces: Max 0.017296259 RMS 0.005571110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011725583 RMS 0.003058668 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 330 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.80D-06 DEPred=-1.81D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-02 DXNew= 8.4853D-01 9.3060D-02 Trust test= 9.91D-01 RLast= 3.10D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00084 0.03933 0.09873 0.10327 0.16170 Eigenvalues --- 0.16726 0.17177 0.20557 0.24017 0.27619 Eigenvalues --- 0.33724 0.34669 0.34825 0.35066 0.36525 Eigenvalues --- 0.39924 0.926391000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.41076203D-04 Quartic linear search produced a step of -0.00787. Iteration 1 RMS(Cart)= 0.00004374 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.00000 -0.00000 -0.00000 -0.00000 2.72825 R2 2.05824 0.00000 -0.00000 0.00000 0.00000 2.05825 R3 2.05312 0.00000 0.00000 0.00000 0.00000 2.05312 R4 2.05987 -0.00000 0.00000 -0.00000 -0.00000 2.05987 R5 2.54108 0.00000 0.00001 -0.00001 -0.00000 2.54108 R6 2.26534 -0.00000 -0.00000 0.00000 -0.00000 2.26534 R7 2.07695 -0.00000 0.00000 -0.00001 -0.00000 2.07694 A1 1.93650 -0.00000 0.00000 -0.00002 -0.00002 1.93648 A2 1.84297 0.00001 0.00000 0.00002 0.00003 1.84300 A3 1.91209 -0.00000 -0.00001 -0.00001 -0.00001 1.91208 A4 1.92908 -0.00000 -0.00000 -0.00001 -0.00001 1.92907 A5 1.91588 0.00000 0.00001 0.00000 0.00001 1.91589 A6 1.92629 0.00000 -0.00001 0.00002 0.00002 1.92631 A7 2.02942 0.00001 0.00001 0.00002 0.00002 2.02944 A8 2.19896 0.00009 0.00000 0.00001 0.00001 2.19898 A9 1.90880 -0.00014 0.00000 0.00009 0.00010 1.90890 A10 2.16999 0.00056 0.00000 -0.00011 -0.00010 2.16989 D1 1.06229 -0.00000 -0.00013 0.00010 -0.00003 1.06225 D2 -3.13028 -0.00000 -0.00013 0.00009 -0.00005 -3.13032 D3 -1.05584 0.00000 -0.00014 0.00012 -0.00002 -1.05586 D4 -0.54105 0.01173 -0.00000 0.00000 0.00000 -0.54105 D5 2.70884 0.00663 -0.00004 0.00000 -0.00004 2.70880 D6 -3.01780 -0.00578 -0.00005 -0.00001 -0.00006 -3.01785 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000132 0.001800 YES RMS Displacement 0.000044 0.001200 YES Predicted change in Energy=-4.471619D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3447 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1988 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0991 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9532 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5947 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5547 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5283 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7718 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.3685 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.2773 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9913 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3664 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.3315 -DE/DX = 0.0006 ! ! D1 D(5,1,2,3) 60.8645 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -179.3517 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -60.4955 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -31.0 -DE/DX = 0.0117 ! ! D5 D(1,2,3,8) 155.2049 -DE/DX = 0.0066 ! ! D6 D(2,3,4,8) -172.907 -DE/DX = -0.0058 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00400037 RMS(Int)= 0.00218688 Iteration 2 RMS(Cart)= 0.00001492 RMS(Int)= 0.00218684 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218684 Iteration 1 RMS(Cart)= 0.00144430 RMS(Int)= 0.00078976 Iteration 2 RMS(Cart)= 0.00052158 RMS(Int)= 0.00087615 Iteration 3 RMS(Cart)= 0.00018838 RMS(Int)= 0.00094359 Iteration 4 RMS(Cart)= 0.00006804 RMS(Int)= 0.00097156 Iteration 5 RMS(Cart)= 0.00002458 RMS(Int)= 0.00098208 Iteration 6 RMS(Cart)= 0.00000888 RMS(Int)= 0.00098593 Iteration 7 RMS(Cart)= 0.00000321 RMS(Int)= 0.00098733 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00098783 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.048995 -0.013648 0.076491 2 8 0 1.361393 0.074488 0.671630 3 6 0 1.411750 0.012683 2.013944 4 8 0 0.558963 0.386453 2.768995 5 1 0 -0.585820 0.806092 0.410174 6 1 0 0.210486 0.041970 -0.996462 7 1 0 -0.408923 -0.966432 0.342370 8 1 0 2.404453 -0.341606 2.325358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443726 0.000000 3 C 2.368864 1.344679 0.000000 4 O 2.769427 2.267192 1.198771 0.000000 5 H 1.089178 2.096484 2.681764 2.655308 0.000000 6 H 1.086463 2.026864 3.241363 3.797206 1.787907 7 H 1.090037 2.079891 2.658510 2.942042 1.782620 8 H 3.273093 1.998981 1.099073 2.032909 3.731873 6 7 8 6 H 0.000000 7 H 1.786901 0.000000 8 H 3.999389 3.498247 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9768346 6.4996821 5.1862977 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.5969619452 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000716 -0.001724 -0.002195 Rot= 0.999999 -0.001083 0.000322 -0.000765 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138831846 A.U. after 9 cycles NFock= 9 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000644334 0.007297342 0.000402207 2 8 -0.001097290 -0.015284357 -0.000494585 3 6 0.005749838 0.016409116 0.000320611 4 8 -0.004071672 -0.008681287 -0.000257098 5 1 0.000006697 -0.000018613 0.000018099 6 1 0.000032984 0.000006082 0.000002050 7 1 -0.000019952 0.000032195 0.000028627 8 1 0.000043729 0.000239521 -0.000019911 ------------------------------------------------------------------- Cartesian Forces: Max 0.016409116 RMS 0.005336135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011399347 RMS 0.002975461 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 331 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00084 0.03933 0.09873 0.10327 0.16170 Eigenvalues --- 0.16726 0.17179 0.20567 0.24017 0.27617 Eigenvalues --- 0.33724 0.34669 0.34825 0.35066 0.36526 Eigenvalues --- 0.39925 0.926401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.40320347D-06 EMin= 8.41117044D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00829020 RMS(Int)= 0.00003618 Iteration 2 RMS(Cart)= 0.00003902 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.00006 0.00000 0.00001 0.00001 2.72826 R2 2.05825 -0.00001 0.00000 0.00004 0.00004 2.05829 R3 2.05312 0.00000 0.00000 -0.00001 -0.00001 2.05311 R4 2.05987 -0.00001 0.00000 -0.00012 -0.00012 2.05975 R5 2.54108 -0.00026 0.00000 -0.00076 -0.00076 2.54032 R6 2.26535 0.00003 0.00000 0.00016 0.00016 2.26551 R7 2.07695 -0.00004 0.00000 -0.00010 -0.00010 2.07685 A1 1.93648 -0.00002 0.00000 -0.00027 -0.00027 1.93621 A2 1.84300 -0.00004 0.00000 -0.00039 -0.00039 1.84261 A3 1.91208 0.00002 0.00000 0.00066 0.00066 1.91274 A4 1.92907 0.00003 0.00000 0.00014 0.00014 1.92921 A5 1.91589 -0.00003 0.00000 -0.00075 -0.00075 1.91514 A6 1.92631 0.00004 0.00000 0.00064 0.00064 1.92695 A7 2.02944 -0.00016 0.00000 -0.00078 -0.00078 2.02867 A8 2.19910 0.00004 0.00000 -0.00025 -0.00026 2.19884 A9 1.90867 -0.00014 0.00000 -0.00012 -0.00013 1.90855 A10 2.17072 0.00054 0.00000 -0.00009 -0.00009 2.17063 D1 1.06225 0.00000 0.00000 0.01560 0.01560 1.07785 D2 -3.13032 0.00000 0.00000 0.01539 0.01539 -3.11493 D3 -1.05586 0.00003 0.00000 0.01627 0.01627 -1.03959 D4 -0.52360 0.01140 0.00000 0.00000 0.00000 -0.52360 D5 2.71866 0.00665 0.00000 0.00500 0.00500 2.72367 D6 -3.02646 -0.00539 0.00000 0.00572 0.00572 -3.02074 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.021971 0.001800 NO RMS Displacement 0.008289 0.001200 NO Predicted change in Energy=-1.707271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049144 -0.012004 0.076656 2 8 0 1.361280 0.079219 0.671923 3 6 0 1.411321 0.009695 2.013470 4 8 0 0.556105 0.374826 2.770137 5 1 0 -0.584527 0.811489 0.403271 6 1 0 0.211817 0.034731 -0.996538 7 1 0 -0.411131 -0.961379 0.350288 8 1 0 2.407288 -0.336578 2.323292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443733 0.000000 3 C 2.367963 1.344279 0.000000 4 O 2.767939 2.266758 1.198858 0.000000 5 H 1.089201 2.096320 2.686824 2.663413 0.000000 6 H 1.086458 2.026575 3.240306 3.797636 1.788010 7 H 1.089972 2.080320 2.651507 2.928594 1.782115 8 H 3.273158 1.998509 1.099019 2.032890 3.735705 6 7 8 6 H 0.000000 7 H 1.787243 0.000000 8 H 3.997403 3.496656 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9649774 6.5062117 5.1892916 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6155005737 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.27D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000152 0.002372 -0.000814 Rot= 0.999996 -0.002212 0.000160 -0.001775 Ang= -0.33 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.138833536 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000690514 0.007325409 0.000399683 2 8 -0.001133603 -0.015491837 -0.000758867 3 6 0.005916610 0.017109043 0.000640277 4 8 -0.004086583 -0.008946103 -0.000301287 5 1 0.000000680 0.000001158 0.000000346 6 1 -0.000002171 0.000001371 -0.000000709 7 1 0.000001767 -0.000000064 0.000001273 8 1 -0.000006185 0.000001024 0.000019285 ------------------------------------------------------------------- Cartesian Forces: Max 0.017109043 RMS 0.005481468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011523161 RMS 0.003006163 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 331 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.69D-06 DEPred=-1.71D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.84D-02 DXNew= 8.4853D-01 8.5153D-02 Trust test= 9.90D-01 RLast= 2.84D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00085 0.03924 0.09871 0.10324 0.16169 Eigenvalues --- 0.16726 0.17189 0.20548 0.24051 0.27617 Eigenvalues --- 0.33730 0.34670 0.34825 0.35067 0.36527 Eigenvalues --- 0.39973 0.926411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.50353292D-04 Quartic linear search produced a step of -0.00851. Iteration 1 RMS(Cart)= 0.00004831 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72826 -0.00000 -0.00000 -0.00000 -0.00000 2.72826 R2 2.05829 0.00000 -0.00000 0.00000 0.00000 2.05829 R3 2.05311 0.00000 0.00000 -0.00000 -0.00000 2.05311 R4 2.05975 -0.00000 0.00000 -0.00000 0.00000 2.05975 R5 2.54032 0.00000 0.00001 -0.00000 0.00000 2.54032 R6 2.26551 0.00000 -0.00000 0.00000 -0.00000 2.26551 R7 2.07685 -0.00000 0.00000 -0.00000 -0.00000 2.07684 A1 1.93621 -0.00000 0.00000 -0.00001 -0.00001 1.93620 A2 1.84261 0.00000 0.00000 0.00002 0.00002 1.84263 A3 1.91274 -0.00000 -0.00001 -0.00001 -0.00002 1.91272 A4 1.92921 -0.00000 -0.00000 -0.00001 -0.00001 1.92921 A5 1.91514 0.00000 0.00001 -0.00000 0.00001 1.91514 A6 1.92695 0.00000 -0.00001 0.00002 0.00001 1.92696 A7 2.02867 0.00001 0.00001 0.00001 0.00002 2.02869 A8 2.19884 0.00009 0.00000 0.00001 0.00002 2.19886 A9 1.90855 -0.00014 0.00000 0.00009 0.00009 1.90864 A10 2.17063 0.00054 0.00000 -0.00011 -0.00011 2.17052 D1 1.07785 -0.00000 -0.00013 0.00008 -0.00006 1.07779 D2 -3.11493 -0.00000 -0.00013 0.00007 -0.00006 -3.11499 D3 -1.03959 0.00000 -0.00014 0.00010 -0.00004 -1.03964 D4 -0.52360 0.01152 -0.00000 0.00000 0.00000 -0.52360 D5 2.72367 0.00651 -0.00004 0.00000 -0.00004 2.72363 D6 -3.02074 -0.00568 -0.00005 -0.00001 -0.00006 -3.02079 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000133 0.001800 YES RMS Displacement 0.000048 0.001200 YES Predicted change in Energy=-4.427015D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.09 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3443 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1989 -DE/DX = 0.0 ! ! R7 R(3,8) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9367 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5738 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.5918 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5357 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.7292 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4063 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.234 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9845 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3516 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.3677 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 61.7562 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -178.4725 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.5643 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -30.0 -DE/DX = 0.0115 ! ! D5 D(1,2,3,8) 156.0545 -DE/DX = 0.0065 ! ! D6 D(2,3,4,8) -173.0754 -DE/DX = -0.0057 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399986 RMS(Int)= 0.00218725 Iteration 2 RMS(Cart)= 0.00001494 RMS(Int)= 0.00218722 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218722 Iteration 1 RMS(Cart)= 0.00144462 RMS(Int)= 0.00079016 Iteration 2 RMS(Cart)= 0.00052187 RMS(Int)= 0.00087661 Iteration 3 RMS(Cart)= 0.00018855 RMS(Int)= 0.00094412 Iteration 4 RMS(Cart)= 0.00006813 RMS(Int)= 0.00097213 Iteration 5 RMS(Cart)= 0.00002462 RMS(Int)= 0.00098266 Iteration 6 RMS(Cart)= 0.00000889 RMS(Int)= 0.00098652 Iteration 7 RMS(Cart)= 0.00000321 RMS(Int)= 0.00098793 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00098843 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049139 -0.011386 0.076966 2 8 0 1.361904 0.076183 0.671390 3 6 0 1.412304 0.010197 2.013103 4 8 0 0.552056 0.365430 2.768782 5 1 0 -0.581052 0.815549 0.401618 6 1 0 0.211484 0.031759 -0.996428 7 1 0 -0.414817 -0.958147 0.353423 8 1 0 2.410279 -0.329583 2.323647 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443732 0.000000 3 C 2.367976 1.344280 0.000000 4 O 2.764197 2.266842 1.198861 0.000000 5 H 1.089202 2.096311 2.686809 2.662706 0.000000 6 H 1.086458 2.026587 3.240326 3.795277 1.788008 7 H 1.089973 2.080308 2.651528 2.919017 1.782121 8 H 3.274722 1.998421 1.099019 2.033269 3.735450 6 7 8 6 H 0.000000 7 H 1.787250 0.000000 8 H 3.998520 3.501149 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9223509 6.5201248 5.1918386 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6321428715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000707 -0.001693 -0.002148 Rot= 0.999999 -0.001090 0.000312 -0.000761 Ang= -0.16 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 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. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139143789 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000636064 0.007152484 0.000417841 2 8 -0.000990203 -0.015025950 -0.000538964 3 6 0.005407299 0.016204549 0.000380609 4 8 -0.003839485 -0.008589431 -0.000290737 5 1 0.000007636 -0.000016490 0.000019897 6 1 0.000032084 0.000006938 0.000001892 7 1 -0.000020651 0.000032007 0.000027300 8 1 0.000039384 0.000235893 -0.000017838 ------------------------------------------------------------------- Cartesian Forces: Max 0.016204549 RMS 0.005241757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011186271 RMS 0.002920139 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 332 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00085 0.03924 0.09872 0.10324 0.16169 Eigenvalues --- 0.16726 0.17191 0.20557 0.24051 0.27616 Eigenvalues --- 0.33730 0.34670 0.34825 0.35067 0.36527 Eigenvalues --- 0.39974 0.926411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.18647202D-06 EMin= 8.50395028D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00741092 RMS(Int)= 0.00002918 Iteration 2 RMS(Cart)= 0.00003124 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72826 -0.00007 0.00000 -0.00000 -0.00000 2.72826 R2 2.05829 -0.00001 0.00000 0.00004 0.00004 2.05834 R3 2.05311 0.00000 0.00000 -0.00001 -0.00001 2.05310 R4 2.05975 -0.00001 0.00000 -0.00012 -0.00012 2.05963 R5 2.54032 -0.00025 0.00000 -0.00073 -0.00073 2.53959 R6 2.26552 0.00003 0.00000 0.00016 0.00016 2.26568 R7 2.07684 -0.00004 0.00000 -0.00010 -0.00010 2.07674 A1 1.93620 -0.00002 0.00000 -0.00032 -0.00032 1.93588 A2 1.84263 -0.00004 0.00000 -0.00032 -0.00032 1.84231 A3 1.91272 0.00002 0.00000 0.00062 0.00062 1.91334 A4 1.92921 0.00003 0.00000 0.00012 0.00012 1.92933 A5 1.91514 -0.00003 0.00000 -0.00069 -0.00069 1.91445 A6 1.92696 0.00004 0.00000 0.00063 0.00063 1.92759 A7 2.02868 -0.00016 0.00000 -0.00073 -0.00073 2.02796 A8 2.19898 0.00003 0.00000 -0.00026 -0.00026 2.19873 A9 1.90842 -0.00013 0.00000 -0.00011 -0.00012 1.90830 A10 2.17133 0.00052 0.00000 -0.00008 -0.00008 2.17125 D1 1.07779 0.00000 0.00000 0.01385 0.01385 1.09164 D2 -3.11499 -0.00000 0.00000 0.01363 0.01363 -3.10136 D3 -1.03964 0.00003 0.00000 0.01451 0.01451 -1.02513 D4 -0.50615 0.01119 0.00000 0.00000 0.00000 -0.50615 D5 2.73350 0.00653 0.00000 0.00491 0.00491 2.73841 D6 -3.02940 -0.00529 0.00000 0.00562 0.00562 -3.02378 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.019765 0.001800 NO RMS Displacement 0.007410 0.001200 NO Predicted change in Energy=-1.598888D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049281 -0.009945 0.077127 2 8 0 1.361818 0.080269 0.671657 3 6 0 1.411901 0.007394 2.012639 4 8 0 0.549547 0.354971 2.769609 5 1 0 -0.579763 0.820317 0.395530 6 1 0 0.212625 0.025358 -0.996399 7 1 0 -0.416865 -0.953528 0.360434 8 1 0 2.412753 -0.324836 2.321901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443731 0.000000 3 C 2.367117 1.343894 0.000000 4 O 2.762769 2.266418 1.198944 0.000000 5 H 1.089225 2.096104 2.691210 2.669858 0.000000 6 H 1.086455 2.026344 3.239274 3.795389 1.788101 7 H 1.089910 2.080699 2.645286 2.906931 1.781655 8 H 3.274778 1.997969 1.098965 2.033253 3.738640 6 7 8 6 H 0.000000 7 H 1.787588 0.000000 8 H 3.996788 3.499907 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.9112896 6.5264231 5.1947300 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6503097626 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000160 0.002052 -0.000803 Rot= 0.999997 -0.001974 0.000150 -0.001562 Ang= -0.29 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139145372 A.U. after 8 cycles NFock= 8 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000679633 0.007185300 0.000410768 2 8 -0.001026815 -0.015224856 -0.000789236 3 6 0.005563835 0.016882350 0.000683942 4 8 -0.003851785 -0.008843553 -0.000326289 5 1 0.000000316 0.000000370 0.000000479 6 1 -0.000001281 0.000000489 -0.000000092 7 1 0.000001304 -0.000000837 0.000001070 8 1 -0.000005941 0.000000736 0.000019358 ------------------------------------------------------------------- Cartesian Forces: Max 0.016882350 RMS 0.005382541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011302088 RMS 0.002948776 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 332 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.58D-06 DEPred=-1.60D-06 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 2.54D-02 DXNew= 8.4853D-01 7.6268D-02 Trust test= 9.90D-01 RLast= 2.54D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00086 0.03920 0.09869 0.10322 0.16167 Eigenvalues --- 0.16725 0.17196 0.20536 0.24086 0.27616 Eigenvalues --- 0.33735 0.34671 0.34825 0.35067 0.36534 Eigenvalues --- 0.40024 0.926431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.58917084D-04 Quartic linear search produced a step of -0.00850. Iteration 1 RMS(Cart)= 0.00003871 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72826 -0.00000 0.00000 -0.00000 -0.00000 2.72825 R2 2.05834 0.00000 -0.00000 0.00000 0.00000 2.05834 R3 2.05310 -0.00000 0.00000 -0.00000 -0.00000 2.05310 R4 2.05963 0.00000 0.00000 0.00000 0.00000 2.05963 R5 2.53959 0.00000 0.00001 -0.00000 0.00000 2.53960 R6 2.26568 0.00000 -0.00000 0.00000 -0.00000 2.26568 R7 2.07674 -0.00000 0.00000 -0.00000 -0.00000 2.07674 A1 1.93588 -0.00000 0.00000 -0.00001 -0.00000 1.93588 A2 1.84231 0.00000 0.00000 0.00001 0.00001 1.84232 A3 1.91334 -0.00000 -0.00001 -0.00001 -0.00002 1.91332 A4 1.92933 -0.00000 -0.00000 0.00000 0.00000 1.92933 A5 1.91445 0.00000 0.00001 -0.00000 0.00000 1.91445 A6 1.92759 0.00000 -0.00001 0.00001 0.00001 1.92760 A7 2.02796 0.00001 0.00001 0.00001 0.00002 2.02797 A8 2.19873 0.00009 0.00000 0.00002 0.00002 2.19874 A9 1.90830 -0.00013 0.00000 0.00009 0.00009 1.90840 A10 2.17125 0.00051 0.00000 -0.00011 -0.00011 2.17114 D1 1.09164 -0.00000 -0.00012 0.00009 -0.00002 1.09162 D2 -3.10136 -0.00000 -0.00012 0.00010 -0.00002 -3.10138 D3 -1.02513 0.00000 -0.00012 0.00011 -0.00001 -1.02514 D4 -0.50615 0.01130 -0.00000 0.00000 0.00000 -0.50615 D5 2.73841 0.00639 -0.00004 0.00000 -0.00004 2.73837 D6 -3.02378 -0.00558 -0.00005 -0.00001 -0.00006 -3.02384 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000039 0.001200 YES Predicted change in Energy=-4.336608D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3439 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1989 -DE/DX = 0.0 ! ! R7 R(3,8) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.9177 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5564 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6262 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5424 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.69 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.443 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1933 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9777 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3377 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.4033 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 62.5463 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -177.695 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.7355 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -29.0 -DE/DX = 0.0113 ! ! D5 D(1,2,3,8) 156.8992 -DE/DX = 0.0064 ! ! D6 D(2,3,4,8) -173.2498 -DE/DX = -0.0056 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399936 RMS(Int)= 0.00218762 Iteration 2 RMS(Cart)= 0.00001496 RMS(Int)= 0.00218759 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218759 Iteration 1 RMS(Cart)= 0.00144493 RMS(Int)= 0.00079056 Iteration 2 RMS(Cart)= 0.00052216 RMS(Int)= 0.00087707 Iteration 3 RMS(Cart)= 0.00018872 RMS(Int)= 0.00094464 Iteration 4 RMS(Cart)= 0.00006821 RMS(Int)= 0.00097269 Iteration 5 RMS(Cart)= 0.00002465 RMS(Int)= 0.00098324 Iteration 6 RMS(Cart)= 0.00000891 RMS(Int)= 0.00098711 Iteration 7 RMS(Cart)= 0.00000322 RMS(Int)= 0.00098851 Iteration 8 RMS(Cart)= 0.00000116 RMS(Int)= 0.00098902 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049273 -0.009322 0.077432 2 8 0 1.362433 0.077246 0.671125 3 6 0 1.412852 0.007911 2.012284 4 8 0 0.545659 0.345490 2.768254 5 1 0 -0.576272 0.824348 0.393819 6 1 0 0.212259 0.022346 -0.996261 7 1 0 -0.420531 -0.950234 0.363575 8 1 0 2.415625 -0.317786 2.322271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443729 0.000000 3 C 2.367128 1.343896 0.000000 4 O 2.759133 2.266501 1.198948 0.000000 5 H 1.089226 2.096101 2.691211 2.669453 0.000000 6 H 1.086454 2.026349 3.239286 3.793040 1.788102 7 H 1.089912 2.080688 2.645293 2.897396 1.781660 8 H 3.276290 1.997886 1.098965 2.033620 3.738295 6 7 8 6 H 0.000000 7 H 1.787593 0.000000 8 H 3.997895 3.504320 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8702671 6.5399978 5.1971990 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6665471108 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000696 -0.001654 -0.002100 Rot= 0.999999 -0.001104 0.000301 -0.000764 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139449499 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000622505 0.006996991 0.000427322 2 8 -0.000892991 -0.014740394 -0.000571041 3 6 0.005072373 0.015961436 0.000427798 4 8 -0.003610793 -0.008475299 -0.000317072 5 1 0.000008629 -0.000014426 0.000021595 6 1 0.000031100 0.000007770 0.000001682 7 1 -0.000021212 0.000031730 0.000025805 8 1 0.000035399 0.000232192 -0.000016089 ------------------------------------------------------------------- Cartesian Forces: Max 0.015961436 RMS 0.005138249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010954598 RMS 0.002859946 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 333 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00086 0.03920 0.09870 0.10322 0.16167 Eigenvalues --- 0.16725 0.17198 0.20545 0.24086 0.27614 Eigenvalues --- 0.33735 0.34671 0.34825 0.35067 0.36534 Eigenvalues --- 0.40025 0.926431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.97414121D-06 EMin= 8.58959930D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00648074 RMS(Int)= 0.00002266 Iteration 2 RMS(Cart)= 0.00002400 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72825 -0.00007 0.00000 -0.00002 -0.00002 2.72824 R2 2.05834 -0.00001 0.00000 0.00004 0.00004 2.05838 R3 2.05310 0.00000 0.00000 -0.00000 -0.00000 2.05310 R4 2.05964 -0.00001 0.00000 -0.00011 -0.00011 2.05952 R5 2.53960 -0.00025 0.00000 -0.00070 -0.00070 2.53890 R6 2.26568 0.00003 0.00000 0.00015 0.00015 2.26584 R7 2.07674 -0.00004 0.00000 -0.00010 -0.00010 2.07664 A1 1.93588 -0.00003 0.00000 -0.00036 -0.00036 1.93551 A2 1.84232 -0.00003 0.00000 -0.00026 -0.00026 1.84205 A3 1.91332 0.00003 0.00000 0.00057 0.00057 1.91389 A4 1.92933 0.00003 0.00000 0.00011 0.00011 1.92944 A5 1.91445 -0.00003 0.00000 -0.00063 -0.00063 1.91383 A6 1.92760 0.00004 0.00000 0.00061 0.00061 1.92821 A7 2.02797 -0.00016 0.00000 -0.00068 -0.00068 2.02729 A8 2.19886 0.00002 0.00000 -0.00025 -0.00025 2.19861 A9 1.90818 -0.00012 0.00000 -0.00010 -0.00011 1.90807 A10 2.17193 0.00050 0.00000 -0.00007 -0.00007 2.17185 D1 1.09162 0.00000 0.00000 0.01198 0.01198 1.10359 D2 -3.10138 -0.00000 0.00000 0.01176 0.01176 -3.08962 D3 -1.02514 0.00003 0.00000 0.01262 0.01262 -1.01252 D4 -0.48869 0.01095 0.00000 0.00000 0.00000 -0.48869 D5 2.74824 0.00640 0.00000 0.00482 0.00482 2.75307 D6 -3.03245 -0.00518 0.00000 0.00552 0.00552 -3.02692 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000094 0.000300 YES Maximum Displacement 0.017374 0.001800 NO RMS Displacement 0.006480 0.001200 NO Predicted change in Energy=-1.492704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049407 -0.008094 0.077587 2 8 0 1.362378 0.080642 0.671358 3 6 0 1.412470 0.005305 2.011835 4 8 0 0.543488 0.336296 2.768793 5 1 0 -0.574994 0.828476 0.388610 6 1 0 0.213210 0.016832 -0.996157 7 1 0 -0.422411 -0.946110 0.369635 8 1 0 2.417748 -0.313347 2.320839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443721 0.000000 3 C 2.366313 1.343527 0.000000 4 O 2.757772 2.266092 1.199028 0.000000 5 H 1.089248 2.095856 2.694900 2.675540 0.000000 6 H 1.086453 2.026145 3.238267 3.792887 1.788187 7 H 1.089853 2.081040 2.639848 2.886777 1.781234 8 H 3.276339 1.997454 1.098912 2.033605 3.740826 6 7 8 6 H 0.000000 7 H 1.787921 0.000000 8 H 3.996432 3.503439 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8600476 6.5460246 5.1999688 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.6842105206 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.25D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000163 0.001711 -0.000784 Rot= 0.999998 -0.001718 0.000140 -0.001333 Ang= -0.25 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139450978 A.U. after 8 cycles NFock= 8 Conv=0.65D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000662811 0.007034134 0.000415767 2 8 -0.000930901 -0.014930583 -0.000806262 3 6 0.005220827 0.016616958 0.000713327 4 8 -0.003621692 -0.008718821 -0.000344010 5 1 -0.000000104 -0.000000353 0.000000587 6 1 -0.000000445 -0.000000325 0.000000485 7 1 0.000000779 -0.000001475 0.000000869 8 1 -0.000005653 0.000000465 0.000019238 ------------------------------------------------------------------- Cartesian Forces: Max 0.016616958 RMS 0.005274437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011062643 RMS 0.002886578 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 333 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.48D-06 DEPred=-1.49D-06 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 2.23D-02 DXNew= 8.4853D-01 6.6889D-02 Trust test= 9.91D-01 RLast= 2.23D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.03921 0.09868 0.10323 0.16165 Eigenvalues --- 0.16725 0.17198 0.20521 0.24118 0.27614 Eigenvalues --- 0.33738 0.34673 0.34825 0.35067 0.36547 Eigenvalues --- 0.40074 0.926461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.65832120D-04 Quartic linear search produced a step of -0.00785. Iteration 1 RMS(Cart)= 0.00004645 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72824 -0.00000 0.00000 -0.00000 -0.00000 2.72823 R2 2.05838 -0.00000 -0.00000 0.00000 -0.00000 2.05838 R3 2.05310 -0.00000 0.00000 -0.00000 -0.00000 2.05310 R4 2.05952 0.00000 0.00000 0.00000 0.00000 2.05953 R5 2.53890 0.00000 0.00001 -0.00000 0.00000 2.53890 R6 2.26584 0.00000 -0.00000 0.00000 0.00000 2.26584 R7 2.07664 0.00000 0.00000 -0.00000 -0.00000 2.07664 A1 1.93551 0.00000 0.00000 0.00000 0.00000 1.93552 A2 1.84205 0.00000 0.00000 -0.00000 -0.00000 1.84205 A3 1.91389 -0.00000 -0.00000 -0.00001 -0.00001 1.91388 A4 1.92944 0.00000 -0.00000 0.00001 0.00001 1.92945 A5 1.91383 0.00000 0.00000 -0.00001 -0.00000 1.91382 A6 1.92821 0.00000 -0.00000 0.00001 0.00000 1.92821 A7 2.02729 0.00000 0.00001 0.00000 0.00001 2.02730 A8 2.19861 0.00008 0.00000 0.00002 0.00002 2.19863 A9 1.90807 -0.00012 0.00000 0.00009 0.00009 1.90817 A10 2.17185 0.00049 0.00000 -0.00011 -0.00011 2.17174 D1 1.10359 -0.00000 -0.00009 0.00016 0.00006 1.10366 D2 -3.08962 0.00000 -0.00009 0.00017 0.00007 -3.08955 D3 -1.01252 -0.00000 -0.00010 0.00017 0.00007 -1.01245 D4 -0.48869 0.01106 -0.00000 0.00000 0.00000 -0.48869 D5 2.75307 0.00626 -0.00004 -0.00000 -0.00004 2.75303 D6 -3.02692 -0.00546 -0.00004 -0.00001 -0.00006 -3.02698 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000099 0.001800 YES RMS Displacement 0.000046 0.001200 YES Predicted change in Energy=-4.206271D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0899 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3435 -DE/DX = 0.0 ! ! R6 R(3,4) 1.199 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8967 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5419 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6578 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5488 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6542 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.4783 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1553 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.971 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3246 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.4381 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 63.2313 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -177.0224 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.0132 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -28.0 -DE/DX = 0.0111 ! ! D5 D(1,2,3,8) 157.7391 -DE/DX = 0.0063 ! ! D6 D(2,3,4,8) -173.43 -DE/DX = -0.0055 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399886 RMS(Int)= 0.00218799 Iteration 2 RMS(Cart)= 0.00001498 RMS(Int)= 0.00218795 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218795 Iteration 1 RMS(Cart)= 0.00144523 RMS(Int)= 0.00079095 Iteration 2 RMS(Cart)= 0.00052244 RMS(Int)= 0.00087751 Iteration 3 RMS(Cart)= 0.00018888 RMS(Int)= 0.00094515 Iteration 4 RMS(Cart)= 0.00006829 RMS(Int)= 0.00097323 Iteration 5 RMS(Cart)= 0.00002469 RMS(Int)= 0.00098381 Iteration 6 RMS(Cart)= 0.00000893 RMS(Int)= 0.00098768 Iteration 7 RMS(Cart)= 0.00000323 RMS(Int)= 0.00098909 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00098960 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00098978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049398 -0.007460 0.077888 2 8 0 1.362981 0.077654 0.670830 3 6 0 1.413389 0.005830 2.011490 4 8 0 0.539749 0.326700 2.767449 5 1 0 -0.571488 0.832496 0.386815 6 1 0 0.212820 0.013758 -0.995993 7 1 0 -0.426062 -0.942739 0.372807 8 1 0 2.420510 -0.306238 2.321214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443719 0.000000 3 C 2.366319 1.343529 0.000000 4 O 2.754241 2.266174 1.199032 0.000000 5 H 1.089248 2.095858 2.694936 2.675461 0.000000 6 H 1.086452 2.026142 3.238269 3.790555 1.788192 7 H 1.089856 2.081032 2.639819 2.877251 1.781237 8 H 3.277797 1.997375 1.098912 2.033960 3.740410 6 7 8 6 H 0.000000 7 H 1.787923 0.000000 8 H 3.997519 3.507762 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8205720 6.5592635 5.2023661 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7000618365 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000684 -0.001609 -0.002050 Rot= 0.999999 -0.001124 0.000291 -0.000775 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139748474 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000603762 0.006830999 0.000430666 2 8 -0.000806035 -0.014428238 -0.000590675 3 6 0.004746602 0.015680562 0.000461885 4 8 -0.003386634 -0.008339391 -0.000335951 5 1 0.000009667 -0.000012406 0.000023171 6 1 0.000030027 0.000008608 0.000001412 7 1 -0.000021633 0.000031415 0.000024165 8 1 0.000031768 0.000228451 -0.000014672 ------------------------------------------------------------------- Cartesian Forces: Max 0.015680562 RMS 0.005025740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010704676 RMS 0.002794972 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 334 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.03921 0.09868 0.10323 0.16165 Eigenvalues --- 0.16725 0.17200 0.20530 0.24118 0.27613 Eigenvalues --- 0.33738 0.34673 0.34825 0.35067 0.36547 Eigenvalues --- 0.40075 0.926461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.77389559D-06 EMin= 8.65876177D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00554295 RMS(Int)= 0.00001700 Iteration 2 RMS(Cart)= 0.00001775 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72823 -0.00007 0.00000 -0.00003 -0.00003 2.72820 R2 2.05838 -0.00001 0.00000 0.00004 0.00004 2.05842 R3 2.05310 0.00000 0.00000 -0.00000 -0.00000 2.05310 R4 2.05953 -0.00001 0.00000 -0.00011 -0.00011 2.05942 R5 2.53890 -0.00024 0.00000 -0.00067 -0.00067 2.53824 R6 2.26584 0.00002 0.00000 0.00015 0.00015 2.26599 R7 2.07664 -0.00004 0.00000 -0.00010 -0.00010 2.07654 A1 1.93552 -0.00003 0.00000 -0.00040 -0.00040 1.93512 A2 1.84205 -0.00003 0.00000 -0.00021 -0.00021 1.84184 A3 1.91388 0.00003 0.00000 0.00052 0.00052 1.91440 A4 1.92945 0.00003 0.00000 0.00010 0.00010 1.92955 A5 1.91382 -0.00002 0.00000 -0.00057 -0.00057 1.91326 A6 1.92821 0.00004 0.00000 0.00058 0.00058 1.92879 A7 2.02730 -0.00016 0.00000 -0.00063 -0.00063 2.02667 A8 2.19874 0.00002 0.00000 -0.00024 -0.00025 2.19850 A9 1.90796 -0.00011 0.00000 -0.00010 -0.00010 1.90786 A10 2.17251 0.00047 0.00000 -0.00007 -0.00007 2.17244 D1 1.10366 -0.00000 0.00000 0.01008 0.01008 1.11373 D2 -3.08955 -0.00001 0.00000 0.00986 0.00986 -3.07969 D3 -1.01245 0.00003 0.00000 0.01070 0.01070 -1.00175 D4 -0.47124 0.01070 0.00000 0.00000 0.00000 -0.47124 D5 2.76291 0.00626 0.00000 0.00474 0.00474 2.76764 D6 -3.03559 -0.00506 0.00000 0.00543 0.00543 -3.03016 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.014911 0.001800 NO RMS Displacement 0.005542 0.001200 NO Predicted change in Energy=-1.392556D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049525 -0.006448 0.078036 2 8 0 1.362960 0.080345 0.671023 3 6 0 1.413024 0.003426 2.011061 4 8 0 0.537896 0.318809 2.767729 5 1 0 -0.570228 0.835993 0.382510 6 1 0 0.213590 0.009141 -0.995843 7 1 0 -0.427773 -0.939145 0.377911 8 1 0 2.422303 -0.302122 2.320075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443704 0.000000 3 C 2.365548 1.343177 0.000000 4 O 2.752952 2.265782 1.199109 0.000000 5 H 1.089268 2.095582 2.697895 2.680427 0.000000 6 H 1.086451 2.025973 3.237306 3.790190 1.788271 7 H 1.089799 2.081346 2.635177 2.868135 1.780852 8 H 3.277840 1.996962 1.098859 2.033947 3.742286 6 7 8 6 H 0.000000 7 H 1.788237 0.000000 8 H 3.996324 3.507240 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.8111929 6.5649971 5.2050042 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7171299376 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000162 0.001364 -0.000760 Rot= 0.999998 -0.001457 0.000130 -0.001099 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.139749855 A.U. after 8 cycles NFock= 8 Conv=0.61D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000640454 0.006872096 0.000414882 2 8 -0.000845785 -0.014609960 -0.000810364 3 6 0.004888670 0.016314296 0.000728838 4 8 -0.003397092 -0.008572739 -0.000354606 5 1 -0.000000533 -0.000000966 0.000000666 6 1 0.000000284 -0.000001012 0.000000979 7 1 0.000000251 -0.000001944 0.000000686 8 1 -0.000005341 0.000000228 0.000018918 ------------------------------------------------------------------- Cartesian Forces: Max 0.016314296 RMS 0.005157421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010805435 RMS 0.002819726 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 334 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.38D-06 DEPred=-1.39D-06 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-02 DXNew= 8.4853D-01 5.7484D-02 Trust test= 9.92D-01 RLast= 1.92D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.03929 0.09866 0.10325 0.16162 Eigenvalues --- 0.16725 0.17194 0.20505 0.24146 0.27613 Eigenvalues --- 0.33740 0.34674 0.34826 0.35067 0.36563 Eigenvalues --- 0.40122 0.926491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.70536124D-04 Quartic linear search produced a step of -0.00672. Iteration 1 RMS(Cart)= 0.00010030 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72820 -0.00000 0.00000 -0.00000 -0.00000 2.72820 R2 2.05842 -0.00000 -0.00000 -0.00000 -0.00000 2.05842 R3 2.05310 -0.00000 0.00000 -0.00000 -0.00000 2.05309 R4 2.05942 0.00000 0.00000 0.00000 0.00001 2.05943 R5 2.53824 0.00000 0.00000 -0.00000 0.00000 2.53824 R6 2.26599 0.00000 -0.00000 0.00000 0.00000 2.26599 R7 2.07654 0.00000 0.00000 -0.00000 -0.00000 2.07654 A1 1.93512 0.00000 0.00000 0.00001 0.00001 1.93513 A2 1.84184 0.00000 0.00000 -0.00001 -0.00001 1.84183 A3 1.91440 -0.00000 -0.00000 -0.00000 -0.00001 1.91439 A4 1.92955 0.00000 -0.00000 0.00002 0.00001 1.92957 A5 1.91326 -0.00000 0.00000 -0.00001 -0.00001 1.91325 A6 1.92879 -0.00000 -0.00000 0.00000 -0.00000 1.92879 A7 2.02667 0.00000 0.00000 -0.00000 0.00000 2.02667 A8 2.19850 0.00008 0.00000 0.00002 0.00002 2.19852 A9 1.90786 -0.00012 0.00000 0.00009 0.00009 1.90795 A10 2.17244 0.00046 0.00000 -0.00011 -0.00011 2.17233 D1 1.11373 -0.00000 -0.00007 0.00026 0.00019 1.11392 D2 -3.07969 0.00000 -0.00007 0.00027 0.00021 -3.07948 D3 -1.00175 -0.00000 -0.00007 0.00027 0.00019 -1.00156 D4 -0.47124 0.01081 -0.00000 0.00000 0.00000 -0.47124 D5 2.76764 0.00612 -0.00003 -0.00001 -0.00004 2.76760 D6 -3.03016 -0.00533 -0.00004 -0.00002 -0.00006 -3.03022 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000260 0.001800 YES RMS Displacement 0.000100 0.001200 YES Predicted change in Energy=-4.052970D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3432 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1991 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0989 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8742 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5298 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.6869 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5552 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.6217 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5117 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.1197 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9646 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3121 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.4718 -DE/DX = 0.0005 ! ! D1 D(5,1,2,3) 63.8121 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -176.4533 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -57.3963 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -27.0 -DE/DX = 0.0108 ! ! D5 D(1,2,3,8) 158.5744 -DE/DX = 0.0061 ! ! D6 D(2,3,4,8) -173.6156 -DE/DX = -0.0053 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399836 RMS(Int)= 0.00218834 Iteration 2 RMS(Cart)= 0.00001500 RMS(Int)= 0.00218830 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218830 Iteration 1 RMS(Cart)= 0.00144551 RMS(Int)= 0.00079133 Iteration 2 RMS(Cart)= 0.00052271 RMS(Int)= 0.00087794 Iteration 3 RMS(Cart)= 0.00018904 RMS(Int)= 0.00094565 Iteration 4 RMS(Cart)= 0.00006837 RMS(Int)= 0.00097377 Iteration 5 RMS(Cart)= 0.00002473 RMS(Int)= 0.00098436 Iteration 6 RMS(Cart)= 0.00000894 RMS(Int)= 0.00098824 Iteration 7 RMS(Cart)= 0.00000323 RMS(Int)= 0.00098965 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00099016 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00099035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049515 -0.005799 0.078332 2 8 0 1.363549 0.077406 0.670502 3 6 0 1.413912 0.003953 2.010725 4 8 0 0.534296 0.309071 2.766403 5 1 0 -0.566706 0.840017 0.380614 6 1 0 0.213183 0.005988 -0.995654 7 1 0 -0.431413 -0.935687 0.381132 8 1 0 2.424962 -0.294950 2.320447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443702 0.000000 3 C 2.365548 1.343179 0.000000 4 O 2.749525 2.265862 1.199113 0.000000 5 H 1.089269 2.095589 2.697983 2.680690 0.000000 6 H 1.086449 2.025962 3.237294 3.787882 1.788280 7 H 1.089803 2.081342 2.635094 2.858590 1.780850 8 H 3.279244 1.996888 1.098860 2.034290 3.741815 6 7 8 6 H 0.000000 7 H 1.788238 0.000000 8 H 3.997381 3.511462 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7732198 6.5778992 5.2073341 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7326070044 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000671 -0.001558 -0.001999 Rot= 0.999999 -0.001150 0.000281 -0.000790 Ang= -0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140040236 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000580186 0.006654835 0.000428149 2 8 -0.000729232 -0.014090415 -0.000598322 3 6 0.004431074 0.015363308 0.000483154 4 8 -0.003167831 -0.008182541 -0.000347524 5 1 0.000010741 -0.000010428 0.000024612 6 1 0.000028875 0.000009462 0.000001085 7 1 -0.000021915 0.000031087 0.000022409 8 1 0.000028474 0.000224692 -0.000013563 ------------------------------------------------------------------- Cartesian Forces: Max 0.015363308 RMS 0.004904507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010437155 RMS 0.002725385 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 335 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.03930 0.09866 0.10325 0.16162 Eigenvalues --- 0.16725 0.17196 0.20513 0.24145 0.27612 Eigenvalues --- 0.33740 0.34675 0.34826 0.35067 0.36564 Eigenvalues --- 0.40123 0.926491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.59046951D-06 EMin= 8.70581312D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00463190 RMS(Int)= 0.00001240 Iteration 2 RMS(Cart)= 0.00001269 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72820 -0.00007 0.00000 -0.00004 -0.00004 2.72816 R2 2.05842 -0.00001 0.00000 0.00003 0.00003 2.05845 R3 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R4 2.05943 -0.00001 0.00000 -0.00010 -0.00010 2.05933 R5 2.53824 -0.00023 0.00000 -0.00063 -0.00063 2.53761 R6 2.26599 0.00002 0.00000 0.00014 0.00014 2.26613 R7 2.07654 -0.00004 0.00000 -0.00010 -0.00010 2.07645 A1 1.93513 -0.00004 0.00000 -0.00042 -0.00042 1.93471 A2 1.84183 -0.00003 0.00000 -0.00016 -0.00016 1.84167 A3 1.91439 0.00003 0.00000 0.00047 0.00047 1.91486 A4 1.92957 0.00003 0.00000 0.00010 0.00010 1.92967 A5 1.91325 -0.00002 0.00000 -0.00051 -0.00051 1.91275 A6 1.92879 0.00003 0.00000 0.00055 0.00055 1.92934 A7 2.02667 -0.00016 0.00000 -0.00058 -0.00058 2.02609 A8 2.19863 0.00001 0.00000 -0.00023 -0.00023 2.19839 A9 1.90775 -0.00010 0.00000 -0.00010 -0.00010 1.90765 A10 2.17308 0.00045 0.00000 -0.00006 -0.00007 2.17302 D1 1.11392 -0.00000 0.00000 0.00820 0.00820 1.12212 D2 -3.07948 -0.00001 0.00000 0.00800 0.00800 -3.07149 D3 -1.00156 0.00003 0.00000 0.00880 0.00880 -0.99276 D4 -0.45379 0.01044 0.00000 0.00000 0.00000 -0.45379 D5 2.77749 0.00610 0.00000 0.00466 0.00466 2.78215 D6 -3.03884 -0.00493 0.00000 0.00534 0.00534 -3.03350 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000091 0.000300 YES Maximum Displacement 0.012462 0.001800 NO RMS Displacement 0.004631 0.001200 NO Predicted change in Energy=-1.300805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049634 -0.004998 0.078471 2 8 0 1.363564 0.079404 0.670654 3 6 0 1.413561 0.001750 2.010318 4 8 0 0.532731 0.302477 2.766459 5 1 0 -0.565470 0.842912 0.377203 6 1 0 0.213786 0.002249 -0.995482 7 1 0 -0.432960 -0.932636 0.385304 8 1 0 2.426451 -0.291158 2.319575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443681 0.000000 3 C 2.364820 1.342844 0.000000 4 O 2.748309 2.265490 1.199187 0.000000 5 H 1.089287 2.095287 2.700219 2.684522 0.000000 6 H 1.086450 2.025821 3.236402 3.787356 1.788356 7 H 1.089751 2.081621 2.631233 2.850958 1.780505 8 H 3.279282 1.996493 1.098808 2.034277 3.743062 6 7 8 6 H 0.000000 7 H 1.788536 0.000000 8 H 3.996446 3.511286 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7646474 6.5833323 5.2098371 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7490210302 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.22D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000158 0.001022 -0.000732 Rot= 0.999999 -0.001198 0.000119 -0.000868 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140041527 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000613144 0.006699577 0.000408534 2 8 -0.000770998 -0.014264166 -0.000802447 3 6 0.004567994 0.015976156 0.000731318 4 8 -0.003178539 -0.008406354 -0.000358443 5 1 -0.000000934 -0.000001453 0.000000714 6 1 0.000000885 -0.000001557 0.000001368 7 1 -0.000000240 -0.000002246 0.000000528 8 1 -0.000005024 0.000000042 0.000018428 ------------------------------------------------------------------- Cartesian Forces: Max 0.015976156 RMS 0.005031856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010531270 RMS 0.002748430 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 335 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.29D-06 DEPred=-1.30D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 8.4853D-01 4.8438D-02 Trust test= 9.93D-01 RLast= 1.61D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.03944 0.09864 0.10330 0.16159 Eigenvalues --- 0.16728 0.17185 0.20487 0.24167 0.27613 Eigenvalues --- 0.33739 0.34677 0.34826 0.35066 0.36582 Eigenvalues --- 0.40167 0.926521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.72920536D-04 Quartic linear search produced a step of -0.00532. Iteration 1 RMS(Cart)= 0.00017510 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72816 -0.00000 0.00000 -0.00000 -0.00000 2.72816 R2 2.05845 -0.00000 -0.00000 -0.00000 -0.00000 2.05845 R3 2.05309 -0.00000 -0.00000 -0.00001 -0.00001 2.05309 R4 2.05933 0.00000 0.00000 0.00001 0.00001 2.05934 R5 2.53761 0.00000 0.00000 -0.00000 0.00000 2.53761 R6 2.26613 0.00000 -0.00000 0.00000 0.00000 2.26614 R7 2.07645 0.00000 0.00000 -0.00000 -0.00000 2.07645 A1 1.93471 0.00000 0.00000 0.00002 0.00002 1.93473 A2 1.84167 -0.00000 0.00000 -0.00002 -0.00002 1.84165 A3 1.91486 -0.00000 -0.00000 -0.00000 -0.00000 1.91486 A4 1.92967 0.00000 -0.00000 0.00002 0.00002 1.92969 A5 1.91275 -0.00000 0.00000 -0.00002 -0.00001 1.91273 A6 1.92934 -0.00000 -0.00000 -0.00000 -0.00000 1.92934 A7 2.02609 0.00000 0.00000 -0.00001 -0.00001 2.02608 A8 2.19839 0.00007 0.00000 0.00002 0.00002 2.19841 A9 1.90765 -0.00011 0.00000 0.00009 0.00009 1.90774 A10 2.17302 0.00044 0.00000 -0.00011 -0.00011 2.17291 D1 1.12212 -0.00000 -0.00004 0.00039 0.00034 1.12247 D2 -3.07149 0.00000 -0.00004 0.00041 0.00036 -3.07112 D3 -0.99276 -0.00000 -0.00005 0.00040 0.00035 -0.99241 D4 -0.45379 0.01053 -0.00000 0.00000 0.00000 -0.45379 D5 2.78215 0.00597 -0.00002 -0.00002 -0.00004 2.78211 D6 -3.03350 -0.00520 -0.00003 -0.00003 -0.00006 -3.03356 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000465 0.001800 YES RMS Displacement 0.000175 0.001200 YES Predicted change in Energy=-3.897361D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0898 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3428 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1992 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8506 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5198 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7136 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5617 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5923 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5431 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0863 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9587 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.3002 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.5046 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 64.293 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.9833 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.881 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -26.0 -DE/DX = 0.0105 ! ! D5 D(1,2,3,8) 159.4052 -DE/DX = 0.006 ! ! D6 D(2,3,4,8) -173.8066 -DE/DX = -0.0052 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399786 RMS(Int)= 0.00218869 Iteration 2 RMS(Cart)= 0.00001502 RMS(Int)= 0.00218865 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218865 Iteration 1 RMS(Cart)= 0.00144579 RMS(Int)= 0.00079170 Iteration 2 RMS(Cart)= 0.00052297 RMS(Int)= 0.00087836 Iteration 3 RMS(Cart)= 0.00018919 RMS(Int)= 0.00094613 Iteration 4 RMS(Cart)= 0.00006844 RMS(Int)= 0.00097428 Iteration 5 RMS(Cart)= 0.00002476 RMS(Int)= 0.00098489 Iteration 6 RMS(Cart)= 0.00000896 RMS(Int)= 0.00098878 Iteration 7 RMS(Cart)= 0.00000324 RMS(Int)= 0.00099020 Iteration 8 RMS(Cart)= 0.00000117 RMS(Int)= 0.00099071 Iteration 9 RMS(Cart)= 0.00000042 RMS(Int)= 0.00099089 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049624 -0.004331 0.078762 2 8 0 1.364136 0.076523 0.670143 3 6 0 1.414417 0.002274 2.009991 4 8 0 0.529263 0.292581 2.765160 5 1 0 -0.561930 0.846948 0.375192 6 1 0 0.213367 -0.000992 -0.995270 7 1 0 -0.436594 -0.929084 0.388586 8 1 0 2.429015 -0.283920 2.319938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443679 0.000000 3 C 2.364815 1.342846 0.000000 4 O 2.744985 2.265566 1.199190 0.000000 5 H 1.089287 2.095300 2.700369 2.685138 0.000000 6 H 1.086448 2.025803 3.236376 3.785077 1.788367 7 H 1.089755 2.081621 2.631088 2.841381 1.780499 8 H 3.280631 1.996424 1.098809 2.034609 3.742546 6 7 8 6 H 0.000000 7 H 1.788536 0.000000 8 H 3.997468 3.515405 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7281460 6.5958926 5.2121019 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7641272233 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000656 -0.001506 -0.001946 Rot= 0.999999 -0.001180 0.000272 -0.000810 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140324326 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000552289 0.006468945 0.000420238 2 8 -0.000662119 -0.013728077 -0.000594842 3 6 0.004126495 0.015011421 0.000492312 4 8 -0.002955008 -0.008005794 -0.000352169 5 1 0.000011844 -0.000008494 0.000025910 6 1 0.000027655 0.000010324 0.000000712 7 1 -0.000022071 0.000030751 0.000020557 8 1 0.000025493 0.000220926 -0.000012717 ------------------------------------------------------------------- Cartesian Forces: Max 0.015011421 RMS 0.004774919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010152876 RMS 0.002651403 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 336 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.03944 0.09864 0.10330 0.16159 Eigenvalues --- 0.16728 0.17187 0.20495 0.24166 0.27612 Eigenvalues --- 0.33739 0.34677 0.34826 0.35066 0.36583 Eigenvalues --- 0.40168 0.926521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.42609329D-06 EMin= 8.72966549D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00377393 RMS(Int)= 0.00000887 Iteration 2 RMS(Cart)= 0.00000884 RMS(Int)= 0.00000118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000118 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72816 -0.00007 0.00000 -0.00005 -0.00005 2.72811 R2 2.05845 -0.00001 0.00000 0.00003 0.00003 2.05848 R3 2.05309 0.00000 0.00000 0.00000 0.00000 2.05309 R4 2.05934 -0.00001 0.00000 -0.00009 -0.00009 2.05925 R5 2.53761 -0.00023 0.00000 -0.00060 -0.00060 2.53701 R6 2.26614 0.00002 0.00000 0.00013 0.00013 2.26627 R7 2.07645 -0.00004 0.00000 -0.00010 -0.00010 2.07635 A1 1.93473 -0.00004 0.00000 -0.00044 -0.00044 1.93428 A2 1.84165 -0.00003 0.00000 -0.00013 -0.00013 1.84152 A3 1.91486 0.00003 0.00000 0.00043 0.00043 1.91530 A4 1.92969 0.00003 0.00000 0.00010 0.00010 1.92979 A5 1.91273 -0.00002 0.00000 -0.00045 -0.00045 1.91228 A6 1.92934 0.00003 0.00000 0.00051 0.00051 1.92985 A7 2.02608 -0.00015 0.00000 -0.00054 -0.00054 2.02554 A8 2.19852 0.00001 0.00000 -0.00022 -0.00022 2.19830 A9 1.90755 -0.00010 0.00000 -0.00009 -0.00010 1.90745 A10 2.17363 0.00043 0.00000 -0.00006 -0.00006 2.17357 D1 1.12247 -0.00000 0.00000 0.00641 0.00641 1.12887 D2 -3.07112 -0.00001 0.00000 0.00621 0.00621 -3.06491 D3 -0.99241 0.00003 0.00000 0.00697 0.00697 -0.98544 D4 -0.43633 0.01015 0.00000 0.00000 0.00000 -0.43633 D5 2.79200 0.00594 0.00000 0.00458 0.00458 2.79657 D6 -3.04217 -0.00480 0.00000 0.00525 0.00525 -3.03692 Item Value Threshold Converged? Maximum Force 0.000228 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.010088 0.001800 NO RMS Displacement 0.003774 0.001200 NO Predicted change in Energy=-1.218565D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049737 -0.003733 0.078892 2 8 0 1.364184 0.077854 0.670251 3 6 0 1.414080 0.000265 2.009606 4 8 0 0.527957 0.287243 2.765024 5 1 0 -0.560721 0.849279 0.372646 6 1 0 0.213817 -0.003892 -0.995095 7 1 0 -0.437986 -0.926571 0.391872 8 1 0 2.430229 -0.280445 2.319304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443653 0.000000 3 C 2.364128 1.342528 0.000000 4 O 2.743842 2.265214 1.199261 0.000000 5 H 1.089303 2.094976 2.701907 2.687858 0.000000 6 H 1.086448 2.025686 3.235564 3.784434 1.788442 7 H 1.089706 2.081870 2.627972 2.835179 1.780190 8 H 3.280664 1.996047 1.098758 2.034595 3.743199 6 7 8 6 H 0.000000 7 H 1.788816 0.000000 8 H 3.996773 3.515555 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.7203289 6.6010269 5.2144705 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7798525688 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.20D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000152 0.000694 -0.000702 Rot= 0.999999 -0.000948 0.000109 -0.000645 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140325538 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000581559 0.006517072 0.000397274 2 8 -0.000705807 -0.013894483 -0.000783708 3 6 0.004259100 0.015604494 0.000721893 4 8 -0.002966418 -0.008220812 -0.000356046 5 1 -0.000001282 -0.000001815 0.000000734 6 1 0.000001357 -0.000001968 0.000001647 7 1 -0.000000676 -0.000002406 0.000000399 8 1 -0.000004715 -0.000000081 0.000017808 ------------------------------------------------------------------- Cartesian Forces: Max 0.015604494 RMS 0.004898159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010241056 RMS 0.002672926 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 336 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.21D-06 DEPred=-1.22D-06 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 8.4853D-01 4.0067D-02 Trust test= 9.94D-01 RLast= 1.34D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.03964 0.09863 0.10338 0.16157 Eigenvalues --- 0.16733 0.17171 0.20469 0.24180 0.27614 Eigenvalues --- 0.33736 0.34679 0.34827 0.35066 0.36602 Eigenvalues --- 0.40207 0.926541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.73268428D-04 Quartic linear search produced a step of -0.00384. Iteration 1 RMS(Cart)= 0.00025888 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72811 -0.00000 0.00000 -0.00000 -0.00000 2.72810 R2 2.05848 -0.00000 -0.00000 -0.00000 -0.00000 2.05848 R3 2.05309 -0.00000 -0.00000 -0.00001 -0.00001 2.05308 R4 2.05925 0.00000 0.00000 0.00001 0.00001 2.05925 R5 2.53701 0.00000 0.00000 -0.00000 0.00000 2.53701 R6 2.26627 0.00000 -0.00000 0.00000 0.00000 2.26628 R7 2.07635 0.00000 0.00000 -0.00000 -0.00000 2.07635 A1 1.93428 0.00000 0.00000 0.00002 0.00003 1.93431 A2 1.84152 -0.00000 0.00000 -0.00003 -0.00003 1.84149 A3 1.91530 -0.00000 -0.00000 0.00000 0.00000 1.91530 A4 1.92979 0.00000 -0.00000 0.00002 0.00002 1.92981 A5 1.91228 -0.00000 0.00000 -0.00002 -0.00002 1.91226 A6 1.92985 -0.00000 -0.00000 -0.00000 -0.00000 1.92985 A7 2.02554 -0.00000 0.00000 -0.00002 -0.00001 2.02553 A8 2.19830 0.00007 0.00000 0.00001 0.00001 2.19831 A9 1.90745 -0.00010 0.00000 0.00009 0.00009 1.90755 A10 2.17357 0.00041 0.00000 -0.00011 -0.00011 2.17346 D1 1.12887 -0.00000 -0.00002 0.00054 0.00051 1.12938 D2 -3.06491 0.00000 -0.00002 0.00056 0.00054 -3.06438 D3 -0.98544 -0.00000 -0.00003 0.00055 0.00052 -0.98492 D4 -0.43633 0.01024 -0.00000 0.00000 0.00000 -0.43633 D5 2.79657 0.00580 -0.00002 -0.00002 -0.00004 2.79653 D6 -3.03692 -0.00506 -0.00002 -0.00004 -0.00006 -3.03698 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000259 0.001200 YES Predicted change in Energy=-3.757796D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4437 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3425 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1993 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0988 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8263 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5113 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7384 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5685 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5657 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5724 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0549 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9532 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.2889 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.5363 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 64.6797 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.6065 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.4616 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -25.0 -DE/DX = 0.0102 ! ! D5 D(1,2,3,8) 160.2318 -DE/DX = 0.0058 ! ! D6 D(2,3,4,8) -174.0028 -DE/DX = -0.0051 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399736 RMS(Int)= 0.00218902 Iteration 2 RMS(Cart)= 0.00001504 RMS(Int)= 0.00218898 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218898 Iteration 1 RMS(Cart)= 0.00144605 RMS(Int)= 0.00079206 Iteration 2 RMS(Cart)= 0.00052322 RMS(Int)= 0.00087877 Iteration 3 RMS(Cart)= 0.00018934 RMS(Int)= 0.00094660 Iteration 4 RMS(Cart)= 0.00006852 RMS(Int)= 0.00097479 Iteration 5 RMS(Cart)= 0.00002480 RMS(Int)= 0.00098541 Iteration 6 RMS(Cart)= 0.00000897 RMS(Int)= 0.00098931 Iteration 7 RMS(Cart)= 0.00000325 RMS(Int)= 0.00099073 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099124 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049727 -0.003047 0.079177 2 8 0 1.364738 0.075037 0.669753 3 6 0 1.414904 0.000784 2.009288 4 8 0 0.524614 0.277181 2.763757 5 1 0 -0.557164 0.853334 0.370514 6 1 0 0.213392 -0.007226 -0.994862 7 1 0 -0.441616 -0.922921 0.395220 8 1 0 2.432701 -0.273142 2.319653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443651 0.000000 3 C 2.364117 1.342529 0.000000 4 O 2.740622 2.265287 1.199265 0.000000 5 H 1.089304 2.094993 2.702124 2.688830 0.000000 6 H 1.086446 2.025662 3.235524 3.782190 1.788455 7 H 1.089711 2.081875 2.627759 2.825564 1.780181 8 H 3.281958 1.995982 1.098760 2.034916 3.742644 6 7 8 6 H 0.000000 7 H 1.788815 0.000000 8 H 3.997756 3.519568 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6852790 6.6132372 5.2166710 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.7945843543 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000640 -0.001454 -0.001891 Rot= 0.999999 -0.001211 0.000263 -0.000831 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140600315 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000520683 0.006273827 0.000407517 2 8 -0.000603995 -0.013342486 -0.000581361 3 6 0.003833277 0.014626843 0.000490366 4 8 -0.002748623 -0.007810303 -0.000350435 5 1 0.000012963 -0.000006613 0.000027062 6 1 0.000026384 0.000011174 0.000000307 7 1 -0.000022123 0.000030403 0.000018623 8 1 0.000022800 0.000217153 -0.000012081 ------------------------------------------------------------------- Cartesian Forces: Max 0.014626843 RMS 0.004637401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009852786 RMS 0.002573274 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 337 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.03964 0.09863 0.10338 0.16157 Eigenvalues --- 0.16733 0.17173 0.20476 0.24180 0.27613 Eigenvalues --- 0.33736 0.34679 0.34827 0.35066 0.36602 Eigenvalues --- 0.40209 0.926541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.28122559D-06 EMin= 8.73314703D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00299411 RMS(Int)= 0.00000633 Iteration 2 RMS(Cart)= 0.00000612 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72811 -0.00007 0.00000 -0.00006 -0.00006 2.72805 R2 2.05849 -0.00001 0.00000 0.00003 0.00003 2.05851 R3 2.05308 0.00000 0.00000 0.00000 0.00000 2.05309 R4 2.05926 -0.00001 0.00000 -0.00008 -0.00008 2.05917 R5 2.53701 -0.00022 0.00000 -0.00057 -0.00057 2.53645 R6 2.26628 0.00002 0.00000 0.00013 0.00013 2.26641 R7 2.07635 -0.00004 0.00000 -0.00009 -0.00009 2.07626 A1 1.93431 -0.00004 0.00000 -0.00046 -0.00046 1.93385 A2 1.84149 -0.00003 0.00000 -0.00010 -0.00010 1.84140 A3 1.91530 0.00003 0.00000 0.00040 0.00040 1.91570 A4 1.92981 0.00003 0.00000 0.00010 0.00010 1.92991 A5 1.91226 -0.00002 0.00000 -0.00040 -0.00040 1.91186 A6 1.92985 0.00003 0.00000 0.00048 0.00048 1.93033 A7 2.02552 -0.00015 0.00000 -0.00050 -0.00050 2.02502 A8 2.19842 0.00000 0.00000 -0.00020 -0.00021 2.19821 A9 1.90736 -0.00009 0.00000 -0.00009 -0.00009 1.90726 A10 2.17416 0.00040 0.00000 -0.00006 -0.00006 2.17410 D1 1.12938 -0.00000 0.00000 0.00472 0.00472 1.13410 D2 -3.06438 -0.00001 0.00000 0.00454 0.00454 -3.05984 D3 -0.98492 0.00003 0.00000 0.00525 0.00525 -0.97967 D4 -0.41888 0.00985 0.00000 0.00000 0.00000 -0.41888 D5 2.80643 0.00577 0.00000 0.00450 0.00450 2.81093 D6 -3.04559 -0.00465 0.00000 0.00516 0.00516 -3.04043 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.007838 0.001800 NO RMS Displacement 0.002994 0.001200 NO Predicted change in Energy=-1.146064D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049835 -0.002639 0.079299 2 8 0 1.364818 0.075741 0.669820 3 6 0 1.414578 -0.001040 2.008927 4 8 0 0.523536 0.273033 2.763463 5 1 0 -0.555985 0.855145 0.368783 6 1 0 0.213708 -0.009340 -0.994697 7 1 0 -0.442865 -0.920928 0.397678 8 1 0 2.433673 -0.269971 2.319226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443620 0.000000 3 C 2.363470 1.342229 0.000000 4 O 2.739548 2.264955 1.199332 0.000000 5 H 1.089317 2.094654 2.703006 2.690486 0.000000 6 H 1.086446 2.025564 3.234797 3.781467 1.788529 7 H 1.089667 2.082097 2.625340 2.820711 1.779906 8 H 3.281985 1.995623 1.098710 2.034901 3.742748 6 7 8 6 H 0.000000 7 H 1.789075 0.000000 8 H 3.997281 3.520023 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6781569 6.6180805 5.2189088 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8096038823 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.18D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000145 0.000386 -0.000671 Rot= 1.000000 -0.000712 0.000100 -0.000436 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140601456 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546439 0.006325071 0.000381733 2 8 -0.000649307 -0.013502214 -0.000755500 3 6 0.003962040 0.015201315 0.000701914 4 8 -0.002760978 -0.008017287 -0.000348071 5 1 -0.000001554 -0.000002056 0.000000730 6 1 0.000001699 -0.000002254 0.000001814 7 1 -0.000001040 -0.000002441 0.000000297 8 1 -0.000004421 -0.000000134 0.000017082 ------------------------------------------------------------------- Cartesian Forces: Max 0.015201315 RMS 0.004756771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009935747 RMS 0.002593461 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 337 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.14D-06 DEPred=-1.15D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 1.09D-02 DXNew= 8.4853D-01 3.2688D-02 Trust test= 9.95D-01 RLast= 1.09D-02 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.03986 0.09861 0.10347 0.16155 Eigenvalues --- 0.16741 0.17153 0.20451 0.24186 0.27616 Eigenvalues --- 0.33731 0.34681 0.34828 0.35066 0.36620 Eigenvalues --- 0.40242 0.926551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.72195123D-04 Quartic linear search produced a step of -0.00240. Iteration 1 RMS(Cart)= 0.00033978 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72805 -0.00000 0.00000 -0.00000 -0.00000 2.72804 R2 2.05851 -0.00000 -0.00000 0.00000 0.00000 2.05851 R3 2.05309 -0.00000 -0.00000 -0.00001 -0.00001 2.05308 R4 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R5 2.53645 0.00000 0.00000 -0.00000 0.00000 2.53645 R6 2.26641 0.00000 -0.00000 0.00000 0.00000 2.26641 R7 2.07626 0.00000 0.00000 0.00000 0.00000 2.07626 A1 1.93385 0.00000 0.00000 0.00003 0.00003 1.93388 A2 1.84140 -0.00000 0.00000 -0.00003 -0.00003 1.84136 A3 1.91570 -0.00000 -0.00000 0.00001 0.00001 1.91571 A4 1.92991 0.00000 -0.00000 0.00003 0.00003 1.92994 A5 1.91186 -0.00000 0.00000 -0.00003 -0.00003 1.91184 A6 1.93033 -0.00000 -0.00000 -0.00000 -0.00000 1.93032 A7 2.02502 -0.00000 0.00000 -0.00002 -0.00002 2.02500 A8 2.19821 0.00007 0.00000 0.00001 0.00001 2.19822 A9 1.90726 -0.00010 0.00000 0.00009 0.00009 1.90736 A10 2.17410 0.00038 0.00000 -0.00010 -0.00010 2.17400 D1 1.13410 -0.00000 -0.00001 0.00068 0.00067 1.13477 D2 -3.05984 0.00000 -0.00001 0.00071 0.00070 -3.05914 D3 -0.97967 -0.00000 -0.00001 0.00070 0.00068 -0.97899 D4 -0.41888 0.00994 -0.00000 0.00000 0.00000 -0.41888 D5 2.81093 0.00563 -0.00001 -0.00002 -0.00003 2.81089 D6 -3.04043 -0.00491 -0.00001 -0.00004 -0.00005 -3.04048 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000911 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-3.651073D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3422 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1993 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.8014 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.5042 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7613 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5757 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5417 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.5996 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.0253 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9481 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.278 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.5669 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 64.9793 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.3159 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.1311 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -24.0 -DE/DX = 0.0099 ! ! D5 D(1,2,3,8) 161.0544 -DE/DX = 0.0056 ! ! D6 D(2,3,4,8) -174.2039 -DE/DX = -0.0049 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399686 RMS(Int)= 0.00218935 Iteration 2 RMS(Cart)= 0.00001506 RMS(Int)= 0.00218931 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218931 Iteration 1 RMS(Cart)= 0.00144630 RMS(Int)= 0.00079241 Iteration 2 RMS(Cart)= 0.00052347 RMS(Int)= 0.00087917 Iteration 3 RMS(Cart)= 0.00018948 RMS(Int)= 0.00094706 Iteration 4 RMS(Cart)= 0.00006859 RMS(Int)= 0.00097528 Iteration 5 RMS(Cart)= 0.00002483 RMS(Int)= 0.00098592 Iteration 6 RMS(Cart)= 0.00000899 RMS(Int)= 0.00098982 Iteration 7 RMS(Cart)= 0.00000325 RMS(Int)= 0.00099124 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099176 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049826 -0.001934 0.079578 2 8 0 1.365351 0.072983 0.669336 3 6 0 1.415371 -0.000527 2.008618 4 8 0 0.520315 0.262811 2.762231 5 1 0 -0.552409 0.859218 0.366534 6 1 0 0.213279 -0.012763 -0.994445 7 1 0 -0.446492 -0.917185 0.401087 8 1 0 2.436056 -0.262604 2.319560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443619 0.000000 3 C 2.363453 1.342230 0.000000 4 O 2.736436 2.265023 1.199336 0.000000 5 H 1.089318 2.094674 2.703287 2.691803 0.000000 6 H 1.086443 2.025535 3.234743 3.779263 1.788545 7 H 1.089671 2.082106 2.625061 2.811069 1.779893 8 H 3.283225 1.995562 1.098712 2.035211 3.742154 6 7 8 6 H 0.000000 7 H 1.789074 0.000000 8 H 3.998224 3.523932 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6445491 6.6299292 5.2210441 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8239507319 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000623 -0.001406 -0.001834 Rot= 0.999999 -0.001241 0.000254 -0.000852 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140867799 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000486015 0.006070055 0.000390630 2 8 -0.000554036 -0.012934933 -0.000559162 3 6 0.003551623 0.014211583 0.000478475 4 8 -0.002549007 -0.007597258 -0.000342950 5 1 0.000014071 -0.000004805 0.000028062 6 1 0.000025093 0.000011974 -0.000000096 7 1 -0.000022099 0.000030022 0.000016629 8 1 0.000020369 0.000213361 -0.000011588 ------------------------------------------------------------------- Cartesian Forces: Max 0.014211583 RMS 0.004492408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009537871 RMS 0.002491254 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 338 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.03986 0.09861 0.10348 0.16155 Eigenvalues --- 0.16741 0.17155 0.20457 0.24186 0.27615 Eigenvalues --- 0.33731 0.34681 0.34828 0.35066 0.36621 Eigenvalues --- 0.40243 0.926551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.15508233D-06 EMin= 8.72240864D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00232481 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000434 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72804 -0.00007 0.00000 -0.00007 -0.00007 2.72798 R2 2.05851 -0.00000 0.00000 0.00002 0.00002 2.05853 R3 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R4 2.05918 -0.00001 0.00000 -0.00008 -0.00008 2.05910 R5 2.53645 -0.00021 0.00000 -0.00054 -0.00054 2.53591 R6 2.26642 0.00002 0.00000 0.00012 0.00012 2.26654 R7 2.07626 -0.00004 0.00000 -0.00009 -0.00009 2.07617 A1 1.93388 -0.00005 0.00000 -0.00047 -0.00047 1.93341 A2 1.84136 -0.00002 0.00000 -0.00007 -0.00007 1.84129 A3 1.91571 0.00004 0.00000 0.00037 0.00037 1.91607 A4 1.92994 0.00002 0.00000 0.00011 0.00011 1.93004 A5 1.91184 -0.00002 0.00000 -0.00035 -0.00035 1.91149 A6 1.93032 0.00003 0.00000 0.00044 0.00044 1.93076 A7 2.02500 -0.00015 0.00000 -0.00047 -0.00047 2.02453 A8 2.19832 -0.00000 0.00000 -0.00019 -0.00019 2.19813 A9 1.90717 -0.00008 0.00000 -0.00009 -0.00009 1.90708 A10 2.17467 0.00038 0.00000 -0.00005 -0.00006 2.17462 D1 1.13477 -0.00000 0.00000 0.00317 0.00317 1.13795 D2 -3.05914 -0.00001 0.00000 0.00300 0.00300 -3.05614 D3 -0.97899 0.00003 0.00000 0.00367 0.00367 -0.97532 D4 -0.40143 0.00954 0.00000 0.00000 0.00000 -0.40143 D5 2.82079 0.00559 0.00000 0.00442 0.00442 2.82522 D6 -3.04910 -0.00450 0.00000 0.00508 0.00508 -3.04402 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.005763 0.001800 NO RMS Displacement 0.002325 0.001200 NO Predicted change in Energy=-1.082917D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049927 -0.001700 0.079691 2 8 0 1.365458 0.073114 0.669365 3 6 0 1.415055 -0.002180 2.008279 4 8 0 0.519434 0.259762 2.761811 5 1 0 -0.551262 0.860560 0.365551 6 1 0 0.213479 -0.014160 -0.994300 7 1 0 -0.447612 -0.915678 0.402792 8 1 0 2.436817 -0.259716 2.319309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443584 0.000000 3 C 2.362843 1.341946 0.000000 4 O 2.735427 2.264712 1.199400 0.000000 5 H 1.089329 2.094323 2.703567 2.692472 0.000000 6 H 1.086444 2.025451 3.234101 3.778493 1.788619 7 H 1.089631 2.082305 2.623280 2.807455 1.779649 8 H 3.283246 1.995220 1.098664 2.035196 3.741765 6 7 8 6 H 0.000000 7 H 1.789313 0.000000 8 H 3.997941 3.524664 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6380552 6.6344940 5.2231565 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8382621615 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.16D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000135 0.000104 -0.000638 Rot= 1.000000 -0.000496 0.000091 -0.000243 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.140868878 A.U. after 8 cycles NFock= 8 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000508551 0.006124015 0.000362573 2 8 -0.000600487 -0.013088636 -0.000719241 3 6 0.003676689 0.014768610 0.000672898 4 8 -0.002562362 -0.007796941 -0.000335269 5 1 -0.000001727 -0.000002170 0.000000710 6 1 0.000001901 -0.000002404 0.000001861 7 1 -0.000001319 -0.000002360 0.000000218 8 1 -0.000004144 -0.000000114 0.000016249 ------------------------------------------------------------------- Cartesian Forces: Max 0.014768610 RMS 0.004608133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009616297 RMS 0.002510284 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 338 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.08D-06 DEPred=-1.08D-06 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 8.90D-03 DXNew= 8.4853D-01 2.6688D-02 Trust test= 9.97D-01 RLast= 8.90D-03 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.04007 0.09860 0.10359 0.16153 Eigenvalues --- 0.16751 0.17132 0.20433 0.24186 0.27619 Eigenvalues --- 0.33725 0.34683 0.34830 0.35065 0.36637 Eigenvalues --- 0.40269 0.926561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.70543988D-04 Quartic linear search produced a step of -0.00112. Iteration 1 RMS(Cart)= 0.00039514 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72798 -0.00000 0.00000 -0.00000 -0.00000 2.72798 R2 2.05853 -0.00000 -0.00000 0.00000 0.00000 2.05853 R3 2.05308 -0.00000 -0.00000 -0.00001 -0.00001 2.05308 R4 2.05910 0.00000 0.00000 0.00001 0.00001 2.05911 R5 2.53591 0.00000 0.00000 -0.00000 -0.00000 2.53591 R6 2.26654 -0.00000 -0.00000 0.00000 0.00000 2.26654 R7 2.07617 0.00000 0.00000 0.00000 0.00000 2.07617 A1 1.93341 0.00000 0.00000 0.00003 0.00003 1.93344 A2 1.84129 -0.00000 0.00000 -0.00004 -0.00004 1.84125 A3 1.91607 -0.00000 -0.00000 0.00001 0.00001 1.91609 A4 1.93004 0.00000 -0.00000 0.00003 0.00003 1.93007 A5 1.91149 -0.00000 0.00000 -0.00003 -0.00003 1.91145 A6 1.93076 -0.00000 -0.00000 -0.00000 -0.00000 1.93076 A7 2.02453 -0.00000 0.00000 -0.00003 -0.00003 2.02451 A8 2.19813 0.00006 0.00000 0.00001 0.00001 2.19814 A9 1.90708 -0.00009 0.00000 0.00009 0.00009 1.90717 A10 2.17462 0.00036 0.00000 -0.00010 -0.00010 2.17452 D1 1.13795 -0.00000 -0.00000 0.00079 0.00078 1.13873 D2 -3.05614 0.00000 -0.00000 0.00081 0.00081 -3.05533 D3 -0.97532 -0.00000 -0.00000 0.00080 0.00079 -0.97452 D4 -0.40143 0.00962 -0.00000 0.00000 0.00000 -0.40143 D5 2.82522 0.00546 -0.00000 -0.00002 -0.00003 2.82519 D6 -3.04402 -0.00475 -0.00001 -0.00003 -0.00004 -3.04406 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001063 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-3.592539D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4436 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3419 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1994 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0987 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7763 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4981 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.7829 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5833 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5201 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.6246 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9973 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9434 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.2677 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.5964 -DE/DX = 0.0004 ! ! D1 D(5,1,2,3) 65.1995 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.1037 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.8816 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -23.0 -DE/DX = 0.0096 ! ! D5 D(1,2,3,8) 161.8729 -DE/DX = 0.0055 ! ! D6 D(2,3,4,8) -174.4097 -DE/DX = -0.0047 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399636 RMS(Int)= 0.00218966 Iteration 2 RMS(Cart)= 0.00001507 RMS(Int)= 0.00218963 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218963 Iteration 1 RMS(Cart)= 0.00144654 RMS(Int)= 0.00079274 Iteration 2 RMS(Cart)= 0.00052370 RMS(Int)= 0.00087955 Iteration 3 RMS(Cart)= 0.00018962 RMS(Int)= 0.00094750 Iteration 4 RMS(Cart)= 0.00006866 RMS(Int)= 0.00097575 Iteration 5 RMS(Cart)= 0.00002486 RMS(Int)= 0.00098641 Iteration 6 RMS(Cart)= 0.00000900 RMS(Int)= 0.00099032 Iteration 7 RMS(Cart)= 0.00000326 RMS(Int)= 0.00099174 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099226 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049919 -0.000983 0.079963 2 8 0 1.365971 0.070393 0.668898 3 6 0 1.415816 -0.001671 2.007980 4 8 0 0.516337 0.249419 2.760615 5 1 0 -0.547667 0.864638 0.363211 6 1 0 0.213046 -0.017644 -0.994033 7 1 0 -0.451235 -0.911859 0.406237 8 1 0 2.439109 -0.252294 2.319630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443583 0.000000 3 C 2.362821 1.341946 0.000000 4 O 2.732425 2.264776 1.199404 0.000000 5 H 1.089330 2.094345 2.703891 2.694095 0.000000 6 H 1.086441 2.025420 3.234037 3.776333 1.788636 7 H 1.089635 2.082318 2.622957 2.797832 1.779633 8 H 3.284432 1.995162 1.098666 2.035494 3.741116 6 7 8 6 H 0.000000 7 H 1.789314 0.000000 8 H 3.998848 3.528482 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.6058963 6.6459636 5.2252230 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8522017238 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000604 -0.001370 -0.001773 Rot= 0.999999 -0.001263 0.000245 -0.000866 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141126398 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000448904 0.005858333 0.000370228 2 8 -0.000511377 -0.012506679 -0.000529611 3 6 0.003281611 0.013767560 0.000457755 4 8 -0.002356420 -0.007367822 -0.000330325 5 1 0.000015103 -0.000003131 0.000028902 6 1 0.000023861 0.000012634 -0.000000428 7 1 -0.000022055 0.000029566 0.000014614 8 1 0.000018182 0.000209538 -0.000011135 ------------------------------------------------------------------- Cartesian Forces: Max 0.013767560 RMS 0.004340393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009209113 RMS 0.002405600 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 339 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.04008 0.09860 0.10359 0.16153 Eigenvalues --- 0.16751 0.17134 0.20439 0.24185 0.27617 Eigenvalues --- 0.33725 0.34683 0.34830 0.35065 0.36637 Eigenvalues --- 0.40271 0.926561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.04610465D-06 EMin= 8.70588296D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00181238 RMS(Int)= 0.00000360 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000106 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000106 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72798 -0.00007 0.00000 -0.00007 -0.00007 2.72790 R2 2.05853 -0.00000 0.00000 0.00002 0.00002 2.05855 R3 2.05308 0.00000 0.00000 0.00000 0.00000 2.05308 R4 2.05911 -0.00001 0.00000 -0.00007 -0.00007 2.05904 R5 2.53591 -0.00020 0.00000 -0.00050 -0.00050 2.53541 R6 2.26654 0.00002 0.00000 0.00011 0.00011 2.26666 R7 2.07618 -0.00003 0.00000 -0.00009 -0.00009 2.07609 A1 1.93344 -0.00005 0.00000 -0.00047 -0.00047 1.93297 A2 1.84125 -0.00002 0.00000 -0.00005 -0.00006 1.84120 A3 1.91609 0.00004 0.00000 0.00034 0.00034 1.91643 A4 1.93007 0.00002 0.00000 0.00011 0.00011 1.93018 A5 1.91145 -0.00002 0.00000 -0.00031 -0.00031 1.91114 A6 1.93076 0.00003 0.00000 0.00040 0.00040 1.93116 A7 2.02451 -0.00014 0.00000 -0.00044 -0.00044 2.02407 A8 2.19823 -0.00000 0.00000 -0.00018 -0.00018 2.19805 A9 1.90700 -0.00007 0.00000 -0.00008 -0.00009 1.90691 A10 2.17517 0.00035 0.00000 -0.00005 -0.00006 2.17511 D1 1.13873 -0.00000 0.00000 0.00182 0.00182 1.14055 D2 -3.05533 -0.00002 0.00000 0.00167 0.00167 -3.05365 D3 -0.97452 0.00003 0.00000 0.00229 0.00229 -0.97223 D4 -0.38397 0.00921 0.00000 0.00000 0.00000 -0.38397 D5 2.83509 0.00540 0.00000 0.00434 0.00434 2.83944 D6 -3.05268 -0.00435 0.00000 0.00499 0.00499 -3.04770 Item Value Threshold Converged? Maximum Force 0.000204 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.004976 0.001800 NO RMS Displacement 0.001813 0.001200 NO Predicted change in Energy=-1.028355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050016 -0.000901 0.080069 2 8 0 1.366099 0.070026 0.668893 3 6 0 1.415511 -0.003169 2.007662 4 8 0 0.515621 0.247335 2.760098 5 1 0 -0.546553 0.865575 0.362882 6 1 0 0.213153 -0.018420 -0.993912 7 1 0 -0.452245 -0.910785 0.407286 8 1 0 2.439694 -0.249661 2.319521 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443544 0.000000 3 C 2.362245 1.341679 0.000000 4 O 2.731477 2.264484 1.199464 0.000000 5 H 1.089339 2.093987 2.703649 2.693897 0.000000 6 H 1.086442 2.025346 3.233473 3.775540 1.788712 7 H 1.089599 2.082499 2.621733 2.795305 1.779416 8 H 3.284447 1.994838 1.098619 2.035478 3.740302 6 7 8 6 H 0.000000 7 H 1.789532 0.000000 8 H 3.998724 3.529453 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5999521 6.6502693 5.2272188 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8658212247 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.14D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000126 -0.000141 -0.000607 Rot= 1.000000 -0.000306 0.000083 -0.000076 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141127424 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000468676 0.005914253 0.000340453 2 8 -0.000558305 -0.012654981 -0.000676342 3 6 0.003402812 0.014308326 0.000636473 4 8 -0.002370636 -0.007560895 -0.000318455 5 1 -0.000001755 -0.000002128 0.000000681 6 1 0.000001930 -0.000002387 0.000001763 7 1 -0.000001486 -0.000002158 0.000000145 8 1 -0.000003883 -0.000000030 0.000015283 ------------------------------------------------------------------- Cartesian Forces: Max 0.014308326 RMS 0.004452681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009283635 RMS 0.002423637 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 339 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-06 DEPred=-1.03D-06 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.50D-03 DXNew= 8.4853D-01 2.2494D-02 Trust test= 9.98D-01 RLast= 7.50D-03 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.04024 0.09858 0.10372 0.16152 Eigenvalues --- 0.16764 0.17109 0.20417 0.24179 0.27621 Eigenvalues --- 0.33718 0.34684 0.34831 0.35065 0.36651 Eigenvalues --- 0.40289 0.926561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.69164491D-04 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.00039049 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72790 -0.00000 0.00000 -0.00000 -0.00000 2.72790 R2 2.05855 -0.00000 -0.00000 0.00000 0.00000 2.05855 R3 2.05308 -0.00000 -0.00000 -0.00001 -0.00001 2.05307 R4 2.05904 0.00000 0.00000 0.00001 0.00001 2.05905 R5 2.53541 0.00000 0.00000 -0.00000 -0.00000 2.53540 R6 2.26666 -0.00000 -0.00000 0.00000 0.00000 2.26666 R7 2.07609 0.00000 0.00000 0.00000 0.00000 2.07609 A1 1.93297 0.00000 0.00000 0.00003 0.00003 1.93300 A2 1.84120 -0.00000 0.00000 -0.00004 -0.00004 1.84116 A3 1.91643 -0.00000 -0.00000 0.00002 0.00002 1.91644 A4 1.93018 0.00000 -0.00000 0.00003 0.00003 1.93021 A5 1.91114 -0.00000 0.00000 -0.00003 -0.00003 1.91111 A6 1.93116 -0.00000 -0.00000 -0.00000 -0.00000 1.93116 A7 2.02407 -0.00000 0.00000 -0.00003 -0.00003 2.02404 A8 2.19805 0.00006 0.00000 0.00001 0.00001 2.19806 A9 1.90691 -0.00008 0.00000 0.00009 0.00009 1.90700 A10 2.17511 0.00033 0.00000 -0.00009 -0.00009 2.17502 D1 1.14055 -0.00000 -0.00000 0.00077 0.00077 1.14132 D2 -3.05365 0.00000 -0.00000 0.00080 0.00080 -3.05286 D3 -0.97223 -0.00000 -0.00000 0.00079 0.00079 -0.97145 D4 -0.38397 0.00928 -0.00000 0.00000 0.00000 -0.38397 D5 2.83944 0.00527 -0.00000 -0.00001 -0.00001 2.83942 D6 -3.04770 -0.00459 -0.00000 -0.00003 -0.00003 -3.04772 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001055 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-3.556742D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3417 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1995 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.751 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4927 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8032 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5914 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.5005 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.6474 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9708 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9391 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.258 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.6247 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 65.3488 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.9615 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.7049 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -22.0 -DE/DX = 0.0093 ! ! D5 D(1,2,3,8) 162.6878 -DE/DX = 0.0053 ! ! D6 D(2,3,4,8) -174.6202 -DE/DX = -0.0046 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399587 RMS(Int)= 0.00218997 Iteration 2 RMS(Cart)= 0.00001510 RMS(Int)= 0.00218993 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00218993 Iteration 1 RMS(Cart)= 0.00144676 RMS(Int)= 0.00079307 Iteration 2 RMS(Cart)= 0.00052393 RMS(Int)= 0.00087992 Iteration 3 RMS(Cart)= 0.00018975 RMS(Int)= 0.00094793 Iteration 4 RMS(Cart)= 0.00006873 RMS(Int)= 0.00097621 Iteration 5 RMS(Cart)= 0.00002489 RMS(Int)= 0.00098688 Iteration 6 RMS(Cart)= 0.00000902 RMS(Int)= 0.00099080 Iteration 7 RMS(Cart)= 0.00000327 RMS(Int)= 0.00099222 Iteration 8 RMS(Cart)= 0.00000118 RMS(Int)= 0.00099274 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099293 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050009 -0.000185 0.080331 2 8 0 1.366591 0.067296 0.668442 3 6 0 1.416240 -0.002654 2.007375 4 8 0 0.512656 0.236959 2.758936 5 1 0 -0.542940 0.869627 0.360508 6 1 0 0.212711 -0.021908 -0.993636 7 1 0 -0.455857 -0.906931 0.410707 8 1 0 2.441887 -0.242203 2.319836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443544 0.000000 3 C 2.362222 1.341678 0.000000 4 O 2.728590 2.264544 1.199468 0.000000 5 H 1.089340 2.094008 2.703966 2.695739 0.000000 6 H 1.086439 2.025315 3.233407 3.773431 1.788729 7 H 1.089603 2.082513 2.621414 2.785800 1.779399 8 H 3.285580 1.994781 1.098621 2.035765 3.739562 6 7 8 6 H 0.000000 7 H 1.789533 0.000000 8 H 3.999607 3.533208 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5692731 6.6613325 5.2292085 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8793105571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000583 -0.001360 -0.001708 Rot= 0.999999 -0.001268 0.000236 -0.000865 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141375760 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000409919 0.005639494 0.000346972 2 8 -0.000475117 -0.012058902 -0.000494091 3 6 0.003023189 0.013296422 0.000429212 4 8 -0.002171069 -0.007123060 -0.000313141 5 1 0.000015950 -0.000001693 0.000029572 6 1 0.000022816 0.000013013 -0.000000578 7 1 -0.000022086 0.000028987 0.000012645 8 1 0.000016235 0.000205738 -0.000010591 ------------------------------------------------------------------- Cartesian Forces: Max 0.013296422 RMS 0.004181774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008867454 RMS 0.002316558 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 340 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.04025 0.09858 0.10372 0.16152 Eigenvalues --- 0.16764 0.17111 0.20423 0.24179 0.27620 Eigenvalues --- 0.33718 0.34684 0.34831 0.35065 0.36651 Eigenvalues --- 0.40291 0.926561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.95259330D-06 EMin= 8.69206634D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00149619 RMS(Int)= 0.00000300 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000102 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000102 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72790 -0.00006 0.00000 -0.00008 -0.00008 2.72782 R2 2.05855 -0.00000 0.00000 0.00001 0.00001 2.05857 R3 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R4 2.05905 -0.00001 0.00000 -0.00006 -0.00006 2.05899 R5 2.53540 -0.00020 0.00000 -0.00047 -0.00047 2.53493 R6 2.26667 0.00002 0.00000 0.00011 0.00011 2.26677 R7 2.07609 -0.00003 0.00000 -0.00008 -0.00008 2.07601 A1 1.93300 -0.00005 0.00000 -0.00047 -0.00047 1.93253 A2 1.84116 -0.00002 0.00000 -0.00004 -0.00004 1.84111 A3 1.91644 0.00004 0.00000 0.00032 0.00032 1.91677 A4 1.93021 0.00002 0.00000 0.00012 0.00012 1.93033 A5 1.91111 -0.00002 0.00000 -0.00028 -0.00028 1.91083 A6 1.93116 0.00003 0.00000 0.00037 0.00037 1.93153 A7 2.02404 -0.00014 0.00000 -0.00041 -0.00041 2.02363 A8 2.19815 -0.00001 0.00000 -0.00016 -0.00017 2.19798 A9 1.90683 -0.00007 0.00000 -0.00008 -0.00008 1.90675 A10 2.17564 0.00033 0.00000 -0.00005 -0.00006 2.17558 D1 1.14132 -0.00000 0.00000 0.00074 0.00074 1.14206 D2 -3.05285 -0.00002 0.00000 0.00060 0.00060 -3.05225 D3 -0.97145 0.00003 0.00000 0.00117 0.00117 -0.97027 D4 -0.36652 0.00887 0.00000 0.00000 0.00000 -0.36652 D5 2.84933 0.00521 0.00000 0.00426 0.00427 2.85360 D6 -3.05634 -0.00418 0.00000 0.00490 0.00490 -3.05145 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.004575 0.001800 NO RMS Displacement 0.001497 0.001200 NO Predicted change in Energy=-9.815398D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050100 -0.000225 0.080432 2 8 0 1.366734 0.066530 0.668410 3 6 0 1.415947 -0.004023 2.007076 4 8 0 0.512069 0.235658 2.758354 5 1 0 -0.541859 0.870239 0.360706 6 1 0 0.212750 -0.022186 -0.993539 7 1 0 -0.456779 -0.906211 0.411229 8 1 0 2.442334 -0.239782 2.319833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443503 0.000000 3 C 2.361675 1.341427 0.000000 4 O 2.727695 2.264271 1.199525 0.000000 5 H 1.089347 2.093647 2.703307 2.694842 0.000000 6 H 1.086439 2.025247 3.232909 3.772635 1.788808 7 H 1.089571 2.082683 2.620644 2.784156 1.779204 8 H 3.285588 1.994477 1.098577 2.035748 3.738414 6 7 8 6 H 0.000000 7 H 1.789732 0.000000 8 H 3.999603 3.534367 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5637827 6.6654085 5.2311003 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.8922786420 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.12D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000116 -0.000336 -0.000577 Rot= 1.000000 -0.000152 0.000075 0.000059 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141376740 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000427555 0.005696152 0.000316007 2 8 -0.000521759 -0.012202442 -0.000628220 3 6 0.003140131 0.013822362 0.000594257 4 8 -0.002185818 -0.007310225 -0.000298421 5 1 -0.000001607 -0.000001907 0.000000645 6 1 0.000001761 -0.000002174 0.000001505 7 1 -0.000001511 -0.000001846 0.000000058 8 1 -0.000003642 0.000000081 0.000014170 ------------------------------------------------------------------- Cartesian Forces: Max 0.013822362 RMS 0.004290848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008938647 RMS 0.002333751 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 340 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.80D-07 DEPred=-9.82D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 6.74D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.04036 0.09857 0.10385 0.16152 Eigenvalues --- 0.16776 0.17087 0.20403 0.24170 0.27622 Eigenvalues --- 0.33711 0.34686 0.34832 0.35064 0.36662 Eigenvalues --- 0.40302 0.926541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.68527234D-04 Quartic linear search produced a step of 0.00091. Iteration 1 RMS(Cart)= 0.00031426 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72782 -0.00000 -0.00000 -0.00000 -0.00000 2.72782 R2 2.05857 -0.00000 0.00000 0.00000 0.00000 2.05857 R3 2.05307 -0.00000 -0.00000 -0.00001 -0.00001 2.05307 R4 2.05899 0.00000 -0.00000 0.00001 0.00001 2.05900 R5 2.53493 0.00000 -0.00000 -0.00000 -0.00000 2.53492 R6 2.26677 -0.00000 0.00000 0.00000 0.00000 2.26678 R7 2.07601 0.00000 -0.00000 -0.00000 -0.00000 2.07601 A1 1.93253 0.00000 -0.00000 0.00003 0.00003 1.93255 A2 1.84111 -0.00000 -0.00000 -0.00003 -0.00003 1.84108 A3 1.91677 -0.00000 0.00000 0.00001 0.00001 1.91678 A4 1.93033 0.00000 0.00000 0.00002 0.00002 1.93036 A5 1.91083 -0.00000 -0.00000 -0.00003 -0.00003 1.91080 A6 1.93153 -0.00000 0.00000 -0.00000 -0.00000 1.93152 A7 2.02363 -0.00000 -0.00000 -0.00003 -0.00003 2.02361 A8 2.19798 0.00005 -0.00000 0.00001 0.00001 2.19799 A9 1.90675 -0.00008 -0.00000 0.00008 0.00008 1.90683 A10 2.17558 0.00031 -0.00000 -0.00008 -0.00009 2.17550 D1 1.14206 -0.00000 0.00000 0.00062 0.00062 1.14268 D2 -3.05225 0.00000 0.00000 0.00064 0.00064 -3.05161 D3 -0.97027 -0.00000 0.00000 0.00063 0.00063 -0.96964 D4 -0.36652 0.00894 0.00000 0.00000 0.00000 -0.36652 D5 2.85360 0.00508 0.00000 -0.00001 -0.00000 2.85359 D6 -3.05145 -0.00442 0.00000 -0.00002 -0.00001 -3.05146 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000314 0.001200 YES Predicted change in Energy=-3.423366D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0893 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0896 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3414 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1995 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0986 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7257 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.488 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8227 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5998 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4826 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.6682 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9457 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9352 -DE/DX = 0.0001 ! ! A9 A(2,3,8) 109.2488 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.6518 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 65.4352 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.8813 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.5926 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -21.0 -DE/DX = 0.0089 ! ! D5 D(1,2,3,8) 163.499 -DE/DX = 0.0051 ! ! D6 D(2,3,4,8) -174.8349 -DE/DX = -0.0044 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399539 RMS(Int)= 0.00219027 Iteration 2 RMS(Cart)= 0.00001511 RMS(Int)= 0.00219023 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219023 Iteration 1 RMS(Cart)= 0.00144698 RMS(Int)= 0.00079339 Iteration 2 RMS(Cart)= 0.00052414 RMS(Int)= 0.00088028 Iteration 3 RMS(Cart)= 0.00018988 RMS(Int)= 0.00094834 Iteration 4 RMS(Cart)= 0.00006879 RMS(Int)= 0.00097665 Iteration 5 RMS(Cart)= 0.00002492 RMS(Int)= 0.00098734 Iteration 6 RMS(Cart)= 0.00000903 RMS(Int)= 0.00099126 Iteration 7 RMS(Cart)= 0.00000327 RMS(Int)= 0.00099269 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099321 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050094 0.000471 0.080683 2 8 0 1.367206 0.063734 0.667977 3 6 0 1.416642 -0.003489 2.006803 4 8 0 0.509243 0.225353 2.757223 5 1 0 -0.538229 0.874225 0.358369 6 1 0 0.212293 -0.025609 -0.993261 7 1 0 -0.460372 -0.902372 0.414556 8 1 0 2.444419 -0.232315 2.320150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443502 0.000000 3 C 2.361654 1.341425 0.000000 4 O 2.724932 2.264326 1.199529 0.000000 5 H 1.089348 2.093665 2.703560 2.696801 0.000000 6 H 1.086437 2.025220 3.232852 3.770583 1.788823 7 H 1.089575 2.082696 2.620386 2.774889 1.779189 8 H 3.286669 1.994420 1.098578 2.036025 3.737540 6 7 8 6 H 0.000000 7 H 1.789732 0.000000 8 H 4.000476 3.538089 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5346284 6.6760313 5.2330024 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9052583876 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000559 -0.001380 -0.001638 Rot= 0.999999 -0.001252 0.000226 -0.000846 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141615555 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369715 0.005414104 0.000321594 2 8 -0.000444160 -0.011592724 -0.000453969 3 6 0.002776022 0.012799590 0.000394147 4 8 -0.001993006 -0.006863926 -0.000292189 5 1 0.000016550 -0.000000536 0.000030082 6 1 0.000022025 0.000013071 -0.000000503 7 1 -0.000022250 0.000028300 0.000010756 8 1 0.000014535 0.000202123 -0.000009920 ------------------------------------------------------------------- Cartesian Forces: Max 0.012799590 RMS 0.004016911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008513787 RMS 0.002224365 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 341 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.04037 0.09857 0.10385 0.16152 Eigenvalues --- 0.16776 0.17089 0.20408 0.24170 0.27621 Eigenvalues --- 0.33711 0.34686 0.34832 0.35064 0.36662 Eigenvalues --- 0.40304 0.926541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.87329595D-06 EMin= 8.68566976D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00135282 RMS(Int)= 0.00000266 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72782 -0.00006 0.00000 -0.00008 -0.00008 2.72774 R2 2.05857 -0.00000 0.00000 0.00001 0.00001 2.05858 R3 2.05307 0.00000 0.00000 -0.00000 -0.00000 2.05307 R4 2.05900 -0.00001 0.00000 -0.00005 -0.00005 2.05894 R5 2.53493 -0.00019 0.00000 -0.00045 -0.00045 2.53448 R6 2.26678 0.00002 0.00000 0.00010 0.00010 2.26688 R7 2.07601 -0.00003 0.00000 -0.00008 -0.00008 2.07593 A1 1.93255 -0.00006 0.00000 -0.00047 -0.00047 1.93209 A2 1.84108 -0.00002 0.00000 -0.00004 -0.00004 1.84104 A3 1.91678 0.00004 0.00000 0.00031 0.00031 1.91709 A4 1.93036 0.00002 0.00000 0.00013 0.00013 1.93048 A5 1.91080 -0.00002 0.00000 -0.00025 -0.00025 1.91055 A6 1.93152 0.00003 0.00000 0.00033 0.00033 1.93186 A7 2.02361 -0.00013 0.00000 -0.00039 -0.00039 2.02322 A8 2.19808 -0.00001 0.00000 -0.00015 -0.00016 2.19792 A9 1.90667 -0.00006 0.00000 -0.00007 -0.00007 1.90660 A10 2.17610 0.00030 0.00000 -0.00006 -0.00006 2.17604 D1 1.14268 -0.00000 0.00000 -0.00011 -0.00011 1.14257 D2 -3.05161 -0.00002 0.00000 -0.00023 -0.00023 -3.05184 D3 -0.96964 0.00002 0.00000 0.00030 0.00030 -0.96934 D4 -0.34907 0.00851 0.00000 0.00000 0.00000 -0.34907 D5 2.86351 0.00501 0.00000 0.00419 0.00419 2.86770 D6 -3.06008 -0.00401 0.00000 0.00481 0.00481 -3.05527 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.004249 0.001800 NO RMS Displacement 0.001353 0.001200 NO Predicted change in Energy=-9.418257D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050181 0.000338 0.080779 2 8 0 1.367358 0.062660 0.667923 3 6 0 1.416361 -0.004752 2.006519 4 8 0 0.508757 0.224670 2.756599 5 1 0 -0.537178 0.874584 0.358977 6 1 0 0.212284 -0.025501 -0.993184 7 1 0 -0.461227 -0.901933 0.414664 8 1 0 2.444760 -0.230066 2.320223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443460 0.000000 3 C 2.361132 1.341188 0.000000 4 O 2.724083 2.264070 1.199583 0.000000 5 H 1.089354 2.093304 2.702580 2.695359 0.000000 6 H 1.086436 2.025153 3.232407 3.769796 1.788906 7 H 1.089546 2.082859 2.619976 2.773943 1.779011 8 H 3.286670 1.994136 1.098536 2.036005 3.736133 6 7 8 6 H 0.000000 7 H 1.789913 0.000000 8 H 4.000558 3.539395 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5295090 6.6799046 5.2348018 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9176192300 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.10D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000107 -0.000487 -0.000550 Rot= 1.000000 -0.000032 0.000069 0.000164 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141616496 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000385763 0.005470634 0.000289885 2 8 -0.000489950 -0.011732214 -0.000576428 3 6 0.002888419 0.013312449 0.000547350 4 8 -0.002007971 -0.007045938 -0.000275682 5 1 -0.000001418 -0.000001640 0.000000586 6 1 0.000001551 -0.000001912 0.000001228 7 1 -0.000001445 -0.000001536 -0.000000012 8 1 -0.000003422 0.000000156 0.000013072 ------------------------------------------------------------------- Cartesian Forces: Max 0.013312449 RMS 0.004123081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008582163 RMS 0.002240844 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 341 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.41D-07 DEPred=-9.42D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.47D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.04043 0.09856 0.10396 0.16152 Eigenvalues --- 0.16787 0.17065 0.20391 0.24160 0.27622 Eigenvalues --- 0.33705 0.34687 0.34833 0.35064 0.36669 Eigenvalues --- 0.40311 0.926521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.68582319D-04 Quartic linear search produced a step of 0.00155. Iteration 1 RMS(Cart)= 0.00022425 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72774 -0.00000 -0.00000 -0.00000 -0.00000 2.72774 R2 2.05858 -0.00000 0.00000 -0.00000 -0.00000 2.05858 R3 2.05307 -0.00000 -0.00000 -0.00000 -0.00000 2.05306 R4 2.05894 0.00000 -0.00000 0.00000 0.00000 2.05895 R5 2.53448 0.00000 -0.00000 -0.00000 -0.00000 2.53447 R6 2.26688 -0.00000 0.00000 0.00000 0.00000 2.26689 R7 2.07593 0.00000 -0.00000 -0.00000 -0.00000 2.07593 A1 1.93209 0.00000 -0.00000 0.00002 0.00002 1.93211 A2 1.84104 -0.00000 -0.00000 -0.00003 -0.00003 1.84101 A3 1.91709 0.00000 0.00000 0.00001 0.00001 1.91711 A4 1.93048 0.00000 0.00000 0.00002 0.00002 1.93051 A5 1.91055 -0.00000 -0.00000 -0.00002 -0.00002 1.91053 A6 1.93186 -0.00000 0.00000 -0.00000 -0.00000 1.93185 A7 2.02322 -0.00000 -0.00000 -0.00002 -0.00002 2.02320 A8 2.19792 0.00005 -0.00000 0.00000 0.00000 2.19792 A9 1.90660 -0.00007 -0.00000 0.00007 0.00007 1.90667 A10 2.17604 0.00028 -0.00000 -0.00008 -0.00008 2.17596 D1 1.14257 -0.00000 -0.00000 0.00044 0.00044 1.14301 D2 -3.05184 0.00000 -0.00000 0.00046 0.00046 -3.05138 D3 -0.96934 -0.00000 0.00000 0.00045 0.00045 -0.96889 D4 -0.34907 0.00858 0.00000 0.00000 0.00000 -0.34907 D5 2.86770 0.00488 0.00001 -0.00000 0.00001 2.86770 D6 -3.05527 -0.00424 0.00001 -0.00001 -0.00000 -3.05527 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000612 0.001800 YES RMS Displacement 0.000224 0.001200 YES Predicted change in Energy=-3.209561D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4435 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3412 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1996 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.7004 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4838 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8414 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6086 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4664 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.6871 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.9219 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9316 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2401 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.6778 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 65.4642 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.8578 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.5393 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -20.0 -DE/DX = 0.0086 ! ! D5 D(1,2,3,8) 164.3069 -DE/DX = 0.0049 ! ! D6 D(2,3,4,8) -175.0538 -DE/DX = -0.0042 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399491 RMS(Int)= 0.00219055 Iteration 2 RMS(Cart)= 0.00001512 RMS(Int)= 0.00219051 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219051 Iteration 1 RMS(Cart)= 0.00144719 RMS(Int)= 0.00079369 Iteration 2 RMS(Cart)= 0.00052435 RMS(Int)= 0.00088063 Iteration 3 RMS(Cart)= 0.00019000 RMS(Int)= 0.00094873 Iteration 4 RMS(Cart)= 0.00006885 RMS(Int)= 0.00097708 Iteration 5 RMS(Cart)= 0.00002495 RMS(Int)= 0.00098778 Iteration 6 RMS(Cart)= 0.00000904 RMS(Int)= 0.00099171 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00099314 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099366 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050177 0.001011 0.081019 2 8 0 1.367807 0.059788 0.667508 3 6 0 1.417023 -0.004195 2.006263 4 8 0 0.506070 0.214460 2.755505 5 1 0 -0.533532 0.878498 0.356690 6 1 0 0.211815 -0.028845 -0.992909 7 1 0 -0.464800 -0.898120 0.417885 8 1 0 2.446738 -0.222597 2.320539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443459 0.000000 3 C 2.361114 1.341186 0.000000 4 O 2.721447 2.264122 1.199587 0.000000 5 H 1.089354 2.093319 2.702758 2.697412 0.000000 6 H 1.086434 2.025131 3.232362 3.767810 1.788919 7 H 1.089549 2.082870 2.619791 2.764940 1.779000 8 H 3.287698 1.994078 1.098537 2.036273 3.735121 6 7 8 6 H 0.000000 7 H 1.789912 0.000000 8 H 4.001420 3.543089 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.5018873 6.6900675 5.2366117 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9300532570 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000534 -0.001406 -0.001564 Rot= 0.999999 -0.001231 0.000216 -0.000823 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141845474 A.U. after 9 cycles NFock= 9 Conv=0.32D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000329144 0.005181978 0.000294786 2 8 -0.000417282 -0.011109263 -0.000410459 3 6 0.002539563 0.012278754 0.000354619 4 8 -0.001822084 -0.006591387 -0.000268644 5 1 0.000017061 0.000000491 0.000030486 6 1 0.000021296 0.000013018 -0.000000370 7 1 -0.000022482 0.000027614 0.000008880 8 1 0.000013072 0.000198795 -0.000009298 ------------------------------------------------------------------- Cartesian Forces: Max 0.012278754 RMS 0.003846161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008148969 RMS 0.002129244 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 342 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.04044 0.09856 0.10396 0.16152 Eigenvalues --- 0.16787 0.17067 0.20396 0.24160 0.27621 Eigenvalues --- 0.33705 0.34687 0.34833 0.35064 0.36669 Eigenvalues --- 0.40313 0.926521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.80651119D-06 EMin= 8.68619628D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00133406 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000096 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72774 -0.00006 0.00000 -0.00008 -0.00008 2.72766 R2 2.05858 -0.00000 0.00000 0.00001 0.00001 2.05859 R3 2.05306 0.00000 0.00000 -0.00000 -0.00000 2.05306 R4 2.05895 -0.00001 0.00000 -0.00005 -0.00005 2.05890 R5 2.53447 -0.00018 0.00000 -0.00042 -0.00042 2.53405 R6 2.26689 0.00001 0.00000 0.00010 0.00010 2.26699 R7 2.07593 -0.00003 0.00000 -0.00008 -0.00008 2.07586 A1 1.93211 -0.00006 0.00000 -0.00046 -0.00046 1.93164 A2 1.84101 -0.00002 0.00000 -0.00004 -0.00004 1.84098 A3 1.91711 0.00004 0.00000 0.00031 0.00031 1.91741 A4 1.93051 0.00002 0.00000 0.00014 0.00014 1.93064 A5 1.91053 -0.00002 0.00000 -0.00023 -0.00023 1.91030 A6 1.93185 0.00003 0.00000 0.00030 0.00030 1.93215 A7 2.02320 -0.00013 0.00000 -0.00037 -0.00037 2.02283 A8 2.19801 -0.00001 0.00000 -0.00014 -0.00015 2.19786 A9 1.90652 -0.00005 0.00000 -0.00006 -0.00006 1.90645 A10 2.17653 0.00028 0.00000 -0.00006 -0.00006 2.17647 D1 1.14301 -0.00000 0.00000 -0.00088 -0.00088 1.14213 D2 -3.05138 -0.00002 0.00000 -0.00098 -0.00098 -3.05237 D3 -0.96889 0.00002 0.00000 -0.00049 -0.00049 -0.96938 D4 -0.33161 0.00815 0.00000 0.00000 0.00000 -0.33161 D5 2.87762 0.00480 0.00000 0.00412 0.00412 2.88174 D6 -3.06389 -0.00383 0.00000 0.00474 0.00474 -3.05915 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.003957 0.001800 NO RMS Displacement 0.001335 0.001200 NO Predicted change in Energy=-9.083208D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050259 0.000792 0.081111 2 8 0 1.367964 0.058436 0.667437 3 6 0 1.416755 -0.005362 2.005994 4 8 0 0.505670 0.214334 2.754853 5 1 0 -0.532510 0.878630 0.357668 6 1 0 0.211767 -0.028389 -0.992854 7 1 0 -0.465599 -0.897937 0.417619 8 1 0 2.446991 -0.220503 2.320672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443415 0.000000 3 C 2.360619 1.340964 0.000000 4 O 2.720643 2.263882 1.199638 0.000000 5 H 1.089359 2.092959 2.701491 2.695478 0.000000 6 H 1.086433 2.025067 3.231967 3.767041 1.789005 7 H 1.089523 2.083029 2.619709 2.764629 1.778838 8 H 3.287693 1.993813 1.098497 2.036252 3.733484 6 7 8 6 H 0.000000 7 H 1.790076 0.000000 8 H 4.001573 3.544532 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4971152 6.6937427 5.2383204 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9418116066 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.08D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000098 -0.000623 -0.000523 Rot= 1.000000 0.000077 0.000063 0.000259 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.141846381 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000343737 0.005238867 0.000262749 2 8 -0.000462009 -0.011245385 -0.000522408 3 6 0.002647467 0.012779977 0.000496440 4 8 -0.001837202 -0.006768915 -0.000250635 5 1 -0.000001414 -0.000001549 0.000000499 6 1 0.000001553 -0.000001847 0.000001137 7 1 -0.000001437 -0.000001353 -0.000000001 8 1 -0.000003222 0.000000206 0.000012220 ------------------------------------------------------------------- Cartesian Forces: Max 0.012779977 RMS 0.003949777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008214957 RMS 0.002145117 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 342 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.08D-07 DEPred=-9.08D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.50D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.04046 0.09856 0.10407 0.16152 Eigenvalues --- 0.16800 0.17043 0.20381 0.24147 0.27622 Eigenvalues --- 0.33698 0.34688 0.34834 0.35063 0.36675 Eigenvalues --- 0.40314 0.926501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.69461390D-04 Quartic linear search produced a step of 0.00180. Iteration 1 RMS(Cart)= 0.00019100 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72766 -0.00000 -0.00000 -0.00000 -0.00000 2.72766 R2 2.05859 -0.00000 0.00000 -0.00000 -0.00000 2.05859 R3 2.05306 -0.00000 -0.00000 -0.00000 -0.00000 2.05306 R4 2.05890 0.00000 -0.00000 0.00000 0.00000 2.05890 R5 2.53405 0.00000 -0.00000 -0.00000 -0.00000 2.53405 R6 2.26699 -0.00000 0.00000 0.00000 0.00000 2.26699 R7 2.07586 0.00000 -0.00000 -0.00000 -0.00000 2.07586 A1 1.93164 0.00000 -0.00000 0.00002 0.00002 1.93166 A2 1.84098 -0.00000 -0.00000 -0.00002 -0.00002 1.84095 A3 1.91741 0.00000 0.00000 0.00001 0.00001 1.91742 A4 1.93064 0.00000 0.00000 0.00002 0.00002 1.93066 A5 1.91030 -0.00000 -0.00000 -0.00002 -0.00002 1.91027 A6 1.93215 -0.00000 0.00000 -0.00000 -0.00000 1.93215 A7 2.02283 -0.00000 -0.00000 -0.00002 -0.00002 2.02281 A8 2.19786 0.00004 -0.00000 0.00000 0.00000 2.19786 A9 1.90645 -0.00006 -0.00000 0.00007 0.00007 1.90652 A10 2.17647 0.00026 -0.00000 -0.00007 -0.00007 2.17640 D1 1.14213 -0.00000 -0.00000 0.00038 0.00037 1.14250 D2 -3.05237 0.00000 -0.00000 0.00039 0.00039 -3.05197 D3 -0.96938 -0.00000 -0.00000 0.00038 0.00038 -0.96900 D4 -0.33161 0.00821 0.00000 0.00000 0.00000 -0.33161 D5 2.88174 0.00467 0.00001 0.00000 0.00001 2.88175 D6 -3.05915 -0.00406 0.00001 -0.00000 0.00000 -3.05915 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000523 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-3.108421D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.341 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1996 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6751 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4803 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8597 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6176 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4519 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7042 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8995 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9282 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2318 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.7028 -DE/DX = 0.0003 ! ! D1 D(5,1,2,3) 65.4392 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.8878 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.5417 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -19.0 -DE/DX = 0.0082 ! ! D5 D(1,2,3,8) 165.1117 -DE/DX = 0.0047 ! ! D6 D(2,3,4,8) -175.2765 -DE/DX = -0.0041 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399446 RMS(Int)= 0.00219082 Iteration 2 RMS(Cart)= 0.00001513 RMS(Int)= 0.00219078 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219078 Iteration 1 RMS(Cart)= 0.00144738 RMS(Int)= 0.00079398 Iteration 2 RMS(Cart)= 0.00052455 RMS(Int)= 0.00088096 Iteration 3 RMS(Cart)= 0.00019012 RMS(Int)= 0.00094911 Iteration 4 RMS(Cart)= 0.00006891 RMS(Int)= 0.00097748 Iteration 5 RMS(Cart)= 0.00002498 RMS(Int)= 0.00098819 Iteration 6 RMS(Cart)= 0.00000905 RMS(Int)= 0.00099213 Iteration 7 RMS(Cart)= 0.00000328 RMS(Int)= 0.00099356 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099408 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099427 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050255 0.001457 0.081339 2 8 0 1.368388 0.055533 0.667042 3 6 0 1.417384 -0.004793 2.005750 4 8 0 0.503109 0.204140 2.753807 5 1 0 -0.528850 0.882505 0.355376 6 1 0 0.211297 -0.031708 -0.992578 7 1 0 -0.469159 -0.894116 0.420787 8 1 0 2.448874 -0.213018 2.320976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443415 0.000000 3 C 2.360601 1.340962 0.000000 4 O 2.718132 2.263930 1.199642 0.000000 5 H 1.089360 2.092972 2.701641 2.697701 0.000000 6 H 1.086431 2.025046 3.231925 3.765127 1.789017 7 H 1.089526 2.083039 2.619550 2.755803 1.778827 8 H 3.288669 1.993757 1.098498 2.036508 3.732372 6 7 8 6 H 0.000000 7 H 1.790075 0.000000 8 H 4.002407 3.548172 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4709748 6.7034517 5.2400443 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9537143141 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000508 -0.001411 -0.001491 Rot= 0.999999 -0.001227 0.000207 -0.000815 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142065230 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000288993 0.004942785 0.000267029 2 8 -0.000393534 -0.010609595 -0.000364602 3 6 0.002313468 0.011735837 0.000312687 4 8 -0.001658173 -0.006306432 -0.000243583 5 1 0.000017719 0.000001594 0.000030832 6 1 0.000020357 0.000013102 -0.000000393 7 1 -0.000022655 0.000027018 0.000006931 8 1 0.000011811 0.000195691 -0.000008901 ------------------------------------------------------------------- Cartesian Forces: Max 0.011735837 RMS 0.003669915 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007773801 RMS 0.002031403 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 343 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.04047 0.09856 0.10407 0.16152 Eigenvalues --- 0.16800 0.17045 0.20385 0.24147 0.27621 Eigenvalues --- 0.33698 0.34688 0.34834 0.35063 0.36675 Eigenvalues --- 0.40316 0.926501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.74992085D-06 EMin= 8.69495586D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00142307 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000229 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72766 -0.00006 0.00000 -0.00008 -0.00008 2.72757 R2 2.05859 -0.00000 0.00000 0.00001 0.00001 2.05860 R3 2.05306 0.00000 0.00000 -0.00000 -0.00000 2.05305 R4 2.05891 -0.00001 0.00000 -0.00004 -0.00004 2.05886 R5 2.53405 -0.00017 0.00000 -0.00039 -0.00039 2.53366 R6 2.26700 0.00001 0.00000 0.00009 0.00009 2.26709 R7 2.07586 -0.00003 0.00000 -0.00007 -0.00007 2.07579 A1 1.93166 -0.00006 0.00000 -0.00046 -0.00046 1.93120 A2 1.84095 -0.00002 0.00000 -0.00003 -0.00003 1.84092 A3 1.91742 0.00005 0.00000 0.00030 0.00030 1.91772 A4 1.93066 0.00002 0.00000 0.00014 0.00014 1.93080 A5 1.91027 -0.00001 0.00000 -0.00021 -0.00021 1.91007 A6 1.93215 0.00002 0.00000 0.00027 0.00027 1.93242 A7 2.02281 -0.00012 0.00000 -0.00035 -0.00035 2.02246 A8 2.19794 -0.00001 0.00000 -0.00013 -0.00014 2.19781 A9 1.90637 -0.00005 0.00000 -0.00006 -0.00006 1.90632 A10 2.17695 0.00025 0.00000 -0.00005 -0.00006 2.17689 D1 1.14250 -0.00001 0.00000 -0.00163 -0.00163 1.14088 D2 -3.05197 -0.00002 0.00000 -0.00172 -0.00172 -3.05370 D3 -0.96900 0.00002 0.00000 -0.00126 -0.00126 -0.97027 D4 -0.31416 0.00777 0.00000 0.00000 0.00000 -0.31416 D5 2.89167 0.00458 0.00000 0.00406 0.00406 2.89573 D6 -3.06777 -0.00365 0.00000 0.00467 0.00467 -3.06310 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003676 0.001800 NO RMS Displacement 0.001424 0.001200 NO Predicted change in Energy=-8.798626D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050333 0.001152 0.081427 2 8 0 1.368546 0.053905 0.666959 3 6 0 1.417127 -0.005868 2.005498 4 8 0 0.502789 0.204564 2.753135 5 1 0 -0.527855 0.882418 0.356713 6 1 0 0.211216 -0.030912 -0.992546 7 1 0 -0.469908 -0.894186 0.420154 8 1 0 2.449048 -0.211073 2.321160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443370 0.000000 3 C 2.360133 1.340753 0.000000 4 O 2.717374 2.263706 1.199690 0.000000 5 H 1.089364 2.092612 2.700092 2.695283 0.000000 6 H 1.086430 2.024985 3.231581 3.764385 1.789105 7 H 1.089503 2.083196 2.619795 2.756120 1.778680 8 H 3.288659 1.993509 1.098459 2.036487 3.730513 6 7 8 6 H 0.000000 7 H 1.790222 0.000000 8 H 4.002624 3.549757 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4665563 6.7069204 5.2416585 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9648484809 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.06D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000089 -0.000759 -0.000493 Rot= 1.000000 0.000184 0.000057 0.000353 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142066109 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000302088 0.005000883 0.000235101 2 8 -0.000437059 -0.010742849 -0.000467060 3 6 0.002417003 0.012226323 0.000442972 4 8 -0.001673496 -0.006479962 -0.000224121 5 1 -0.000001495 -0.000001558 0.000000416 6 1 0.000001654 -0.000001892 0.000001131 7 1 -0.000001487 -0.000001229 0.000000050 8 1 -0.000003033 0.000000283 0.000011512 ------------------------------------------------------------------- Cartesian Forces: Max 0.012226323 RMS 0.003771247 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007837753 RMS 0.002046759 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 343 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.79D-07 DEPred=-8.80D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 6.80D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00087 0.04044 0.09855 0.10419 0.16153 Eigenvalues --- 0.16814 0.17020 0.20371 0.24130 0.27621 Eigenvalues --- 0.33691 0.34689 0.34835 0.35063 0.36681 Eigenvalues --- 0.40310 0.926471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.71692475D-04 Quartic linear search produced a step of 0.00179. Iteration 1 RMS(Cart)= 0.00020087 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72757 -0.00000 -0.00000 -0.00000 -0.00000 2.72757 R2 2.05860 -0.00000 0.00000 -0.00000 -0.00000 2.05860 R3 2.05305 -0.00000 -0.00000 -0.00000 -0.00000 2.05305 R4 2.05886 0.00000 -0.00000 0.00000 0.00000 2.05887 R5 2.53366 0.00000 -0.00000 -0.00000 -0.00001 2.53365 R6 2.26709 -0.00000 0.00000 0.00000 0.00000 2.26709 R7 2.07579 0.00000 -0.00000 -0.00000 -0.00000 2.07579 A1 1.93120 0.00000 -0.00000 0.00002 0.00002 1.93122 A2 1.84092 -0.00000 -0.00000 -0.00003 -0.00003 1.84090 A3 1.91772 0.00000 0.00000 0.00001 0.00001 1.91774 A4 1.93080 0.00000 0.00000 0.00002 0.00002 1.93082 A5 1.91007 -0.00000 -0.00000 -0.00002 -0.00002 1.91004 A6 1.93242 -0.00000 0.00000 -0.00000 -0.00000 1.93242 A7 2.02246 -0.00000 -0.00000 -0.00002 -0.00002 2.02244 A8 2.19781 0.00004 -0.00000 0.00000 0.00000 2.19781 A9 1.90632 -0.00006 -0.00000 0.00007 0.00007 1.90638 A10 2.17689 0.00023 -0.00000 -0.00007 -0.00007 2.17682 D1 1.14088 -0.00000 -0.00000 0.00040 0.00039 1.14127 D2 -3.05370 0.00000 -0.00000 0.00042 0.00041 -3.05329 D3 -0.97027 -0.00000 -0.00000 0.00040 0.00040 -0.96987 D4 -0.31416 0.00784 0.00000 0.00000 0.00000 -0.31416 D5 2.89573 0.00446 0.00001 0.00000 0.00001 2.89575 D6 -3.06310 -0.00387 0.00001 -0.00000 0.00001 -3.06310 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000201 0.001200 YES Predicted change in Energy=-3.096454D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4434 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3408 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1997 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0985 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6497 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4771 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8775 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6268 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4387 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7195 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8784 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9251 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2239 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.7266 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 65.3673 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -174.964 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.5923 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -18.0 -DE/DX = 0.0078 ! ! D5 D(1,2,3,8) 165.9133 -DE/DX = 0.0045 ! ! D6 D(2,3,4,8) -175.5029 -DE/DX = -0.0039 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399402 RMS(Int)= 0.00219108 Iteration 2 RMS(Cart)= 0.00001515 RMS(Int)= 0.00219104 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219104 Iteration 1 RMS(Cart)= 0.00144757 RMS(Int)= 0.00079425 Iteration 2 RMS(Cart)= 0.00052474 RMS(Int)= 0.00088127 Iteration 3 RMS(Cart)= 0.00019023 RMS(Int)= 0.00094947 Iteration 4 RMS(Cart)= 0.00006897 RMS(Int)= 0.00097787 Iteration 5 RMS(Cart)= 0.00002500 RMS(Int)= 0.00098859 Iteration 6 RMS(Cart)= 0.00000906 RMS(Int)= 0.00099254 Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00099397 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099449 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050331 0.001820 0.081644 2 8 0 1.368944 0.051004 0.666586 3 6 0 1.417724 -0.005295 2.005265 4 8 0 0.500344 0.194326 2.752146 5 1 0 -0.524182 0.886279 0.354374 6 1 0 0.210752 -0.034245 -0.992269 7 1 0 -0.473461 -0.890329 0.423311 8 1 0 2.450845 -0.203561 2.321443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443370 0.000000 3 C 2.360113 1.340751 0.000000 4 O 2.714986 2.263751 1.199694 0.000000 5 H 1.089364 2.092626 2.700249 2.697732 0.000000 6 H 1.086428 2.024963 3.231538 3.762546 1.789117 7 H 1.089506 2.083206 2.619627 2.747407 1.778669 8 H 3.289581 1.993455 1.098460 2.036731 3.729329 6 7 8 6 H 0.000000 7 H 1.790222 0.000000 8 H 4.003420 3.553325 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4418535 6.7161801 5.2433017 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9762335862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000482 -0.001398 -0.001419 Rot= 0.999999 -0.001235 0.000198 -0.000818 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142274555 A.U. after 9 cycles NFock= 9 Conv=0.31D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000249778 0.004697012 0.000238838 2 8 -0.000372231 -0.010094810 -0.000317577 3 6 0.002097598 0.011172461 0.000269512 4 8 -0.001501308 -0.006009949 -0.000217591 5 1 0.000018488 0.000002758 0.000031108 6 1 0.000019248 0.000013312 -0.000000530 7 1 -0.000022736 0.000026480 0.000004921 8 1 0.000010720 0.000192736 -0.000008681 ------------------------------------------------------------------- Cartesian Forces: Max 0.011172461 RMS 0.003488574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007389022 RMS 0.001931037 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 344 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00087 0.04045 0.09856 0.10419 0.16153 Eigenvalues --- 0.16814 0.17022 0.20375 0.24130 0.27620 Eigenvalues --- 0.33691 0.34689 0.34835 0.35063 0.36681 Eigenvalues --- 0.40312 0.926471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.70174664D-06 EMin= 8.71722528D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00158384 RMS(Int)= 0.00000254 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72757 -0.00006 0.00000 -0.00008 -0.00008 2.72749 R2 2.05860 0.00000 0.00000 0.00001 0.00001 2.05861 R3 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05305 R4 2.05887 -0.00001 0.00000 -0.00004 -0.00004 2.05883 R5 2.53365 -0.00016 0.00000 -0.00037 -0.00037 2.53328 R6 2.26709 0.00001 0.00000 0.00009 0.00009 2.26718 R7 2.07579 -0.00003 0.00000 -0.00007 -0.00007 2.07572 A1 1.93122 -0.00006 0.00000 -0.00046 -0.00046 1.93076 A2 1.84090 -0.00002 0.00000 -0.00002 -0.00002 1.84087 A3 1.91774 0.00005 0.00000 0.00030 0.00029 1.91803 A4 1.93082 0.00002 0.00000 0.00014 0.00014 1.93096 A5 1.91004 -0.00001 0.00000 -0.00019 -0.00019 1.90986 A6 1.93242 0.00002 0.00000 0.00024 0.00024 1.93266 A7 2.02244 -0.00011 0.00000 -0.00032 -0.00032 2.02211 A8 2.19788 -0.00002 0.00000 -0.00012 -0.00013 2.19776 A9 1.90624 -0.00004 0.00000 -0.00005 -0.00005 1.90619 A10 2.17734 0.00023 0.00000 -0.00005 -0.00005 2.17729 D1 1.14127 -0.00001 0.00000 -0.00232 -0.00232 1.13895 D2 -3.05329 -0.00002 0.00000 -0.00241 -0.00241 -3.05569 D3 -0.96987 0.00002 0.00000 -0.00198 -0.00198 -0.97185 D4 -0.29671 0.00739 0.00000 0.00000 0.00000 -0.29671 D5 2.90567 0.00436 0.00000 0.00401 0.00401 2.90967 D6 -3.07172 -0.00347 0.00000 0.00460 0.00460 -3.06712 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003560 0.001800 NO RMS Displacement 0.001584 0.001200 NO Predicted change in Energy=-8.555862D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050403 0.001435 0.081727 2 8 0 1.369100 0.049121 0.666495 3 6 0 1.417480 -0.006283 2.005030 4 8 0 0.500096 0.195262 2.751463 5 1 0 -0.523213 0.885988 0.356044 6 1 0 0.210646 -0.033134 -0.992261 7 1 0 -0.474169 -0.890636 0.422335 8 1 0 2.450953 -0.201754 2.321666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443325 0.000000 3 C 2.359672 1.340555 0.000000 4 O 2.714274 2.263541 1.199739 0.000000 5 H 1.089367 2.092266 2.698442 2.694865 0.000000 6 H 1.086426 2.024907 3.231241 3.761837 1.789207 7 H 1.089486 2.083361 2.620179 2.748310 1.778537 8 H 3.289567 1.993223 1.098424 2.036711 3.727267 6 7 8 6 H 0.000000 7 H 1.790352 0.000000 8 H 4.003688 3.555046 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4377786 6.7194413 5.2448209 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9867369973 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.04D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000078 -0.000885 -0.000462 Rot= 1.000000 0.000284 0.000051 0.000440 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142275410 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000261437 0.004756480 0.000207328 2 8 -0.000414356 -0.010225499 -0.000411207 3 6 0.002196784 0.011652976 0.000388597 4 8 -0.001516802 -0.006179876 -0.000196993 5 1 -0.000001481 -0.000001510 0.000000363 6 1 0.000001655 -0.000001866 0.000001051 7 1 -0.000001513 -0.000001086 0.000000078 8 1 -0.000002851 0.000000380 0.000010783 ------------------------------------------------------------------- Cartesian Forces: Max 0.011652976 RMS 0.003587805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007451233 RMS 0.001945949 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 344 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.55D-07 DEPred=-8.56D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 7.28D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.04036 0.09855 0.10431 0.16154 Eigenvalues --- 0.16829 0.16997 0.20363 0.24112 0.27620 Eigenvalues --- 0.33684 0.34690 0.34836 0.35062 0.36685 Eigenvalues --- 0.40299 0.926431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.75437798D-04 Quartic linear search produced a step of 0.00173. Iteration 1 RMS(Cart)= 0.00020998 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72749 -0.00000 -0.00000 -0.00000 -0.00000 2.72749 R2 2.05861 -0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05305 -0.00000 -0.00000 -0.00000 -0.00000 2.05304 R4 2.05883 0.00000 -0.00000 0.00000 0.00000 2.05883 R5 2.53328 0.00000 -0.00000 -0.00001 -0.00001 2.53328 R6 2.26718 -0.00000 0.00000 0.00000 0.00000 2.26718 R7 2.07572 0.00000 -0.00000 -0.00000 -0.00000 2.07572 A1 1.93076 0.00000 -0.00000 0.00002 0.00002 1.93078 A2 1.84087 -0.00000 -0.00000 -0.00003 -0.00003 1.84085 A3 1.91803 0.00000 0.00000 0.00001 0.00001 1.91804 A4 1.93096 0.00000 0.00000 0.00002 0.00002 1.93098 A5 1.90986 -0.00000 -0.00000 -0.00002 -0.00002 1.90983 A6 1.93266 -0.00000 0.00000 -0.00000 -0.00000 1.93266 A7 2.02211 -0.00000 -0.00000 -0.00002 -0.00002 2.02209 A8 2.19776 0.00003 -0.00000 -0.00000 -0.00000 2.19776 A9 1.90619 -0.00005 -0.00000 0.00006 0.00006 1.90625 A10 2.17729 0.00021 -0.00000 -0.00006 -0.00006 2.17722 D1 1.13895 -0.00000 -0.00000 0.00042 0.00041 1.13936 D2 -3.05569 0.00000 -0.00000 0.00043 0.00043 -3.05526 D3 -0.97185 -0.00000 -0.00000 0.00042 0.00042 -0.97143 D4 -0.29671 0.00745 0.00000 0.00000 0.00000 -0.29671 D5 2.90967 0.00424 0.00001 0.00001 0.00001 2.90969 D6 -3.06712 -0.00368 0.00001 0.00000 0.00001 -3.06711 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000210 0.001200 YES Predicted change in Energy=-3.019247D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3406 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1997 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.6245 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4743 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8951 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6361 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4267 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7332 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8585 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9223 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2165 -DE/DX = -0.0001 ! ! A10 A(4,3,8) 124.7493 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 65.2569 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.0784 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.6829 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -17.0 -DE/DX = 0.0075 ! ! D5 D(1,2,3,8) 166.7121 -DE/DX = 0.0042 ! ! D6 D(2,3,4,8) -175.733 -DE/DX = -0.0037 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399361 RMS(Int)= 0.00219133 Iteration 2 RMS(Cart)= 0.00001517 RMS(Int)= 0.00219129 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219129 Iteration 1 RMS(Cart)= 0.00144774 RMS(Int)= 0.00079452 Iteration 2 RMS(Cart)= 0.00052492 RMS(Int)= 0.00088157 Iteration 3 RMS(Cart)= 0.00019034 RMS(Int)= 0.00094982 Iteration 4 RMS(Cart)= 0.00006902 RMS(Int)= 0.00097824 Iteration 5 RMS(Cart)= 0.00002503 RMS(Int)= 0.00098897 Iteration 6 RMS(Cart)= 0.00000908 RMS(Int)= 0.00099292 Iteration 7 RMS(Cart)= 0.00000329 RMS(Int)= 0.00099436 Iteration 8 RMS(Cart)= 0.00000119 RMS(Int)= 0.00099488 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050403 0.002105 0.081933 2 8 0 1.369470 0.046223 0.666144 3 6 0 1.418045 -0.005707 2.004809 4 8 0 0.497765 0.184982 2.750534 5 1 0 -0.519526 0.889837 0.353660 6 1 0 0.210189 -0.036480 -0.991984 7 1 0 -0.477714 -0.886745 0.425478 8 1 0 2.452665 -0.194215 2.321927 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443325 0.000000 3 C 2.359652 1.340552 0.000000 4 O 2.712011 2.263582 1.199743 0.000000 5 H 1.089368 2.092280 2.698606 2.697537 0.000000 6 H 1.086425 2.024885 3.231197 3.760078 1.789219 7 H 1.089489 2.083372 2.620003 2.739715 1.778524 8 H 3.290436 1.993173 1.098425 2.036941 3.726011 6 7 8 6 H 0.000000 7 H 1.790352 0.000000 8 H 4.004445 3.558544 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4145086 6.7282400 5.2463815 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 121.9975851320 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000455 -0.001387 -0.001345 Rot= 0.999999 -0.001242 0.000189 -0.000821 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142473201 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000211863 0.004445470 0.000210764 2 8 -0.000352765 -0.009565925 -0.000270502 3 6 0.001891877 0.010589933 0.000225784 4 8 -0.001351612 -0.005702722 -0.000191071 5 1 0.000019214 0.000003867 0.000031286 6 1 0.000018144 0.000013520 -0.000000651 7 1 -0.000022773 0.000025943 0.000002905 8 1 0.000009778 0.000189915 -0.000008515 ------------------------------------------------------------------- Cartesian Forces: Max 0.010589933 RMS 0.003302503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006995324 RMS 0.001828326 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 345 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00088 0.04036 0.09855 0.10431 0.16154 Eigenvalues --- 0.16829 0.16999 0.20367 0.24112 0.27619 Eigenvalues --- 0.33684 0.34690 0.34836 0.35062 0.36685 Eigenvalues --- 0.40301 0.926431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.66070200D-06 EMin= 8.75463121D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00177247 RMS(Int)= 0.00000277 Iteration 2 RMS(Cart)= 0.00000292 RMS(Int)= 0.00000088 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000088 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72749 -0.00006 0.00000 -0.00008 -0.00008 2.72741 R2 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05305 0.00000 0.00000 -0.00000 -0.00000 2.05304 R4 2.05884 -0.00001 0.00000 -0.00003 -0.00003 2.05880 R5 2.53328 -0.00015 0.00000 -0.00034 -0.00034 2.53293 R6 2.26719 0.00001 0.00000 0.00008 0.00008 2.26727 R7 2.07572 -0.00003 0.00000 -0.00007 -0.00007 2.07566 A1 1.93078 -0.00006 0.00000 -0.00046 -0.00046 1.93032 A2 1.84085 -0.00002 0.00000 -0.00002 -0.00002 1.84083 A3 1.91804 0.00005 0.00000 0.00029 0.00029 1.91834 A4 1.93099 0.00002 0.00000 0.00015 0.00015 1.93113 A5 1.90983 -0.00001 0.00000 -0.00017 -0.00017 1.90966 A6 1.93266 0.00002 0.00000 0.00021 0.00021 1.93287 A7 2.02209 -0.00011 0.00000 -0.00030 -0.00030 2.02178 A8 2.19783 -0.00002 0.00000 -0.00011 -0.00012 2.19771 A9 1.90612 -0.00004 0.00000 -0.00005 -0.00005 1.90607 A10 2.17771 0.00021 0.00000 -0.00005 -0.00005 2.17766 D1 1.13936 -0.00001 0.00000 -0.00294 -0.00294 1.13642 D2 -3.05526 -0.00002 0.00000 -0.00302 -0.00302 -3.05828 D3 -0.97143 0.00002 0.00000 -0.00262 -0.00262 -0.97405 D4 -0.27925 0.00700 0.00000 0.00000 0.00000 -0.27925 D5 2.91962 0.00414 0.00000 0.00395 0.00395 2.92357 D6 -3.07574 -0.00327 0.00000 0.00454 0.00454 -3.07119 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.003989 0.001800 NO RMS Displacement 0.001773 0.001200 NO Predicted change in Energy=-8.348601D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050470 0.001649 0.082012 2 8 0 1.369620 0.044112 0.666048 3 6 0 1.417812 -0.006616 2.004590 4 8 0 0.497580 0.186374 2.749850 5 1 0 -0.518584 0.889366 0.355622 6 1 0 0.210067 -0.035090 -0.991996 7 1 0 -0.478388 -0.887263 0.424196 8 1 0 2.452720 -0.192532 2.322177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443281 0.000000 3 C 2.359238 1.340370 0.000000 4 O 2.711345 2.263388 1.199785 0.000000 5 H 1.089370 2.091921 2.696574 2.694274 0.000000 6 H 1.086423 2.024833 3.230943 3.759405 1.789309 7 H 1.089470 2.083528 2.620832 2.741145 1.778406 8 H 3.290419 1.992955 1.098390 2.036921 3.723774 6 7 8 6 H 0.000000 7 H 1.790467 0.000000 8 H 4.004751 3.560390 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.4107542 6.7312990 5.2478079 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0074662336 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.02D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000068 -0.000997 -0.000431 Rot= 1.000000 0.000373 0.000046 0.000517 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142474035 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000222213 0.004506095 0.000179862 2 8 -0.000393314 -0.009694280 -0.000355811 3 6 0.001986696 0.011061273 0.000334332 4 8 -0.001367175 -0.005869411 -0.000169764 5 1 -0.000001402 -0.000001420 0.000000325 6 1 0.000001586 -0.000001785 0.000000924 7 1 -0.000001503 -0.000000938 0.000000087 8 1 -0.000002676 0.000000466 0.000010045 ------------------------------------------------------------------- Cartesian Forces: Max 0.011061273 RMS 0.003399789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007056045 RMS 0.001842856 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 345 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.34D-07 DEPred=-8.35D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 7.84D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00088 0.04021 0.09855 0.10443 0.16155 Eigenvalues --- 0.16843 0.16976 0.20356 0.24094 0.27618 Eigenvalues --- 0.33677 0.34691 0.34837 0.35061 0.36688 Eigenvalues --- 0.40286 0.926401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.80553285D-04 Quartic linear search produced a step of 0.00165. Iteration 1 RMS(Cart)= 0.00021497 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72741 -0.00000 -0.00000 -0.00000 -0.00000 2.72740 R2 2.05861 -0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05304 -0.00000 -0.00000 -0.00000 -0.00000 2.05304 R4 2.05880 0.00000 -0.00000 0.00000 0.00000 2.05880 R5 2.53293 -0.00000 -0.00000 -0.00001 -0.00001 2.53293 R6 2.26727 -0.00000 0.00000 0.00000 0.00000 2.26727 R7 2.07566 0.00000 -0.00000 -0.00000 -0.00000 2.07566 A1 1.93032 0.00000 -0.00000 0.00002 0.00002 1.93034 A2 1.84083 -0.00000 -0.00000 -0.00003 -0.00003 1.84080 A3 1.91834 0.00000 0.00000 0.00001 0.00001 1.91835 A4 1.93113 0.00000 0.00000 0.00002 0.00002 1.93115 A5 1.90966 -0.00000 -0.00000 -0.00002 -0.00002 1.90964 A6 1.93287 -0.00000 0.00000 -0.00000 -0.00000 1.93287 A7 2.02178 -0.00000 -0.00000 -0.00002 -0.00002 2.02176 A8 2.19771 0.00003 -0.00000 -0.00000 -0.00000 2.19771 A9 1.90607 -0.00005 -0.00000 0.00006 0.00006 1.90613 A10 2.17766 0.00019 -0.00000 -0.00006 -0.00006 2.17760 D1 1.13642 -0.00000 -0.00000 0.00043 0.00042 1.13684 D2 -3.05828 0.00000 -0.00000 0.00044 0.00044 -3.05784 D3 -0.97405 -0.00000 -0.00000 0.00043 0.00043 -0.97362 D4 -0.27925 0.00706 0.00000 0.00000 0.00000 -0.27925 D5 2.92357 0.00401 0.00001 0.00001 0.00002 2.92358 D6 -3.07119 -0.00349 0.00001 0.00001 0.00001 -3.07118 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000591 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy=-2.881136D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3404 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5994 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4717 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9126 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6457 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4157 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7452 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8397 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9196 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2097 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.7707 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 65.1122 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.2266 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.8091 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -16.0 -DE/DX = 0.0071 ! ! D5 D(1,2,3,8) 167.508 -DE/DX = 0.004 ! ! D6 D(2,3,4,8) -175.9664 -DE/DX = -0.0035 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399321 RMS(Int)= 0.00219156 Iteration 2 RMS(Cart)= 0.00001518 RMS(Int)= 0.00219152 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219152 Iteration 1 RMS(Cart)= 0.00144791 RMS(Int)= 0.00079476 Iteration 2 RMS(Cart)= 0.00052509 RMS(Int)= 0.00088185 Iteration 3 RMS(Cart)= 0.00019044 RMS(Int)= 0.00095014 Iteration 4 RMS(Cart)= 0.00006907 RMS(Int)= 0.00097859 Iteration 5 RMS(Cart)= 0.00002505 RMS(Int)= 0.00098933 Iteration 6 RMS(Cart)= 0.00000909 RMS(Int)= 0.00099329 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00099473 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099525 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050472 0.002320 0.082206 2 8 0 1.369962 0.041214 0.665721 3 6 0 1.418345 -0.006037 2.004380 4 8 0 0.495361 0.176060 2.748983 5 1 0 -0.514882 0.893200 0.353197 6 1 0 0.209618 -0.038445 -0.991723 7 1 0 -0.481928 -0.883342 0.427322 8 1 0 2.454348 -0.184969 2.322414 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443280 0.000000 3 C 2.359216 1.340367 0.000000 4 O 2.709209 2.263425 1.199789 0.000000 5 H 1.089371 2.091934 2.696740 2.697160 0.000000 6 H 1.086422 2.024812 3.230899 3.757731 1.789321 7 H 1.089473 2.083539 2.620652 2.732680 1.778393 8 H 3.291235 1.992908 1.098391 2.037139 3.722445 6 7 8 6 H 0.000000 7 H 1.790468 0.000000 8 H 4.005469 3.563820 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3889159 6.7396241 5.2492834 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0177550394 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.00D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000427 -0.001379 -0.001269 Rot= 0.999999 -0.001248 0.000180 -0.000823 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142660934 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000175629 0.004188561 0.000183204 2 8 -0.000334584 -0.009023840 -0.000224225 3 6 0.001696243 0.009989528 0.000182423 4 8 -0.001209161 -0.005385489 -0.000164541 5 1 0.000019891 0.000004911 0.000031370 6 1 0.000017053 0.000013706 -0.000000746 7 1 -0.000022787 0.000025400 0.000000895 8 1 0.000008975 0.000187223 -0.000008381 ------------------------------------------------------------------- Cartesian Forces: Max 0.009989528 RMS 0.003112023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006593358 RMS 0.001723443 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 346 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00088 0.04022 0.09855 0.10443 0.16155 Eigenvalues --- 0.16843 0.16977 0.20360 0.24094 0.27617 Eigenvalues --- 0.33677 0.34691 0.34837 0.35061 0.36688 Eigenvalues --- 0.40287 0.926401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.62577576D-06 EMin= 8.80573708D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00196994 RMS(Int)= 0.00000310 Iteration 2 RMS(Cart)= 0.00000339 RMS(Int)= 0.00000085 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000085 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72740 -0.00005 0.00000 -0.00008 -0.00008 2.72732 R2 2.05861 0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05304 0.00000 0.00000 -0.00000 -0.00000 2.05304 R4 2.05881 -0.00001 0.00000 -0.00003 -0.00003 2.05877 R5 2.53293 -0.00014 0.00000 -0.00032 -0.00032 2.53261 R6 2.26727 0.00001 0.00000 0.00007 0.00007 2.26735 R7 2.07566 -0.00002 0.00000 -0.00006 -0.00006 2.07560 A1 1.93034 -0.00007 0.00000 -0.00045 -0.00045 1.92989 A2 1.84080 -0.00001 0.00000 -0.00001 -0.00001 1.84079 A3 1.91835 0.00005 0.00000 0.00029 0.00029 1.91864 A4 1.93115 0.00002 0.00000 0.00015 0.00015 1.93130 A5 1.90964 -0.00001 0.00000 -0.00015 -0.00015 1.90949 A6 1.93287 0.00002 0.00000 0.00019 0.00019 1.93305 A7 2.02176 -0.00010 0.00000 -0.00028 -0.00028 2.02148 A8 2.19778 -0.00002 0.00000 -0.00010 -0.00011 2.19767 A9 1.90600 -0.00003 0.00000 -0.00004 -0.00005 1.90596 A10 2.17806 0.00018 0.00000 -0.00005 -0.00005 2.17801 D1 1.13684 -0.00001 0.00000 -0.00349 -0.00349 1.13335 D2 -3.05784 -0.00003 0.00000 -0.00357 -0.00357 -3.06141 D3 -0.97362 0.00002 0.00000 -0.00320 -0.00320 -0.97682 D4 -0.26180 0.00659 0.00000 0.00000 0.00000 -0.26180 D5 2.93351 0.00391 0.00000 0.00390 0.00390 2.93741 D6 -3.07981 -0.00308 0.00000 0.00449 0.00449 -3.07532 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.004377 0.001800 NO RMS Displacement 0.001970 0.001200 NO Predicted change in Energy=-8.171769D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050532 0.001799 0.082281 2 8 0 1.370103 0.038898 0.665624 3 6 0 1.418125 -0.006873 2.004178 4 8 0 0.495231 0.177867 2.748306 5 1 0 -0.513968 0.892565 0.355422 6 1 0 0.209487 -0.036803 -0.991754 7 1 0 -0.482575 -0.884052 0.425761 8 1 0 2.454361 -0.183400 2.322683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443237 0.000000 3 C 2.358829 1.340197 0.000000 4 O 2.708587 2.263245 1.199828 0.000000 5 H 1.089372 2.091578 2.694508 2.693542 0.000000 6 H 1.086419 2.024763 3.230683 3.757097 1.789412 7 H 1.089456 2.083695 2.621737 2.734591 1.778286 8 H 3.291214 1.992706 1.098359 2.037120 3.720053 6 7 8 6 H 0.000000 7 H 1.790567 0.000000 8 H 4.005801 3.565784 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3854678 6.7424827 5.2506178 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0270149307 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 9.00D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000057 -0.001098 -0.000400 Rot= 1.000000 0.000454 0.000041 0.000587 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142661751 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000184754 0.004250308 0.000153146 2 8 -0.000373409 -0.009150094 -0.000301755 3 6 0.001786681 0.010452356 0.000280899 4 8 -0.001224723 -0.005549251 -0.000142841 5 1 -0.000001343 -0.000001347 0.000000283 6 1 0.000001544 -0.000001721 0.000000819 7 1 -0.000001487 -0.000000806 0.000000103 8 1 -0.000002509 0.000000554 0.000009346 ------------------------------------------------------------------- Cartesian Forces: Max 0.010452356 RMS 0.003207510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006652806 RMS 0.001737642 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 346 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.16D-07 DEPred=-8.17D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 8.43D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.04001 0.09855 0.10453 0.16157 Eigenvalues --- 0.16855 0.16958 0.20351 0.24075 0.27616 Eigenvalues --- 0.33670 0.34691 0.34838 0.35061 0.36690 Eigenvalues --- 0.40268 0.926361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.87115754D-04 Quartic linear search produced a step of 0.00145. Iteration 1 RMS(Cart)= 0.00023031 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72732 -0.00000 -0.00000 -0.00000 -0.00000 2.72732 R2 2.05861 -0.00000 0.00000 0.00000 0.00000 2.05861 R3 2.05304 -0.00000 -0.00000 -0.00000 -0.00000 2.05303 R4 2.05877 0.00000 -0.00000 0.00000 0.00000 2.05878 R5 2.53261 -0.00000 -0.00000 -0.00001 -0.00001 2.53260 R6 2.26735 -0.00000 0.00000 0.00000 0.00000 2.26735 R7 2.07560 0.00000 -0.00000 -0.00000 -0.00000 2.07560 A1 1.92989 0.00000 -0.00000 0.00002 0.00002 1.92991 A2 1.84079 -0.00000 -0.00000 -0.00003 -0.00003 1.84076 A3 1.91864 0.00000 0.00000 0.00001 0.00001 1.91866 A4 1.93130 0.00000 0.00000 0.00002 0.00002 1.93132 A5 1.90949 -0.00000 -0.00000 -0.00003 -0.00003 1.90946 A6 1.93305 -0.00000 0.00000 -0.00000 0.00000 1.93305 A7 2.02148 -0.00000 -0.00000 -0.00002 -0.00002 2.02145 A8 2.19767 0.00003 -0.00000 -0.00000 -0.00000 2.19767 A9 1.90596 -0.00004 -0.00000 0.00006 0.00006 1.90601 A10 2.17801 0.00017 -0.00000 -0.00005 -0.00005 2.17796 D1 1.13335 -0.00000 -0.00001 0.00046 0.00045 1.13380 D2 -3.06141 0.00000 -0.00001 0.00047 0.00047 -3.06094 D3 -0.97682 -0.00000 -0.00000 0.00047 0.00046 -0.97636 D4 -0.26180 0.00665 0.00000 0.00000 0.00000 -0.26180 D5 2.93741 0.00379 0.00001 0.00001 0.00002 2.93743 D6 -3.07532 -0.00329 0.00001 0.00001 0.00002 -3.07530 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000634 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.771224D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4432 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0895 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3402 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1998 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0984 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5745 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4694 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9301 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6553 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.4057 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7558 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8222 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9171 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.2033 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.791 -DE/DX = 0.0002 ! ! D1 D(5,1,2,3) 64.9363 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.4057 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -55.9679 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -15.0 -DE/DX = 0.0067 ! ! D5 D(1,2,3,8) 168.3014 -DE/DX = 0.0038 ! ! D6 D(2,3,4,8) -176.203 -DE/DX = -0.0033 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399283 RMS(Int)= 0.00219178 Iteration 2 RMS(Cart)= 0.00001520 RMS(Int)= 0.00219174 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219174 Iteration 1 RMS(Cart)= 0.00144807 RMS(Int)= 0.00079500 Iteration 2 RMS(Cart)= 0.00052525 RMS(Int)= 0.00088212 Iteration 3 RMS(Cart)= 0.00019053 RMS(Int)= 0.00095045 Iteration 4 RMS(Cart)= 0.00006912 RMS(Int)= 0.00097892 Iteration 5 RMS(Cart)= 0.00002507 RMS(Int)= 0.00098967 Iteration 6 RMS(Cart)= 0.00000910 RMS(Int)= 0.00099363 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00099507 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099559 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050537 0.002473 0.082463 2 8 0 1.370416 0.036007 0.665321 3 6 0 1.418627 -0.006294 2.003979 4 8 0 0.493122 0.167506 2.747505 5 1 0 -0.510251 0.896391 0.352945 6 1 0 0.209049 -0.040176 -0.991483 7 1 0 -0.486109 -0.880096 0.428878 8 1 0 2.455907 -0.175811 2.322893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443236 0.000000 3 C 2.358807 1.340194 0.000000 4 O 2.706579 2.263279 1.199832 0.000000 5 H 1.089373 2.091590 2.694684 2.696655 0.000000 6 H 1.086418 2.024741 3.230638 3.755511 1.789424 7 H 1.089459 2.083707 2.621544 2.726242 1.778273 8 H 3.291978 1.992662 1.098360 2.037324 3.718657 6 7 8 6 H 0.000000 7 H 1.790568 0.000000 8 H 4.006477 3.569142 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3650456 6.7503290 5.2520088 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0367389275 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.99D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000399 -0.001367 -0.001192 Rot= 0.999999 -0.001256 0.000171 -0.000828 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142837539 A.U. after 9 cycles NFock= 9 Conv=0.30D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000141468 0.003926492 0.000156463 2 8 -0.000317214 -0.008469427 -0.000179473 3 6 0.001510648 0.009372560 0.000140462 4 8 -0.001073999 -0.005058971 -0.000138534 5 1 0.000020579 0.000005940 0.000031365 6 1 0.000015910 0.000013915 -0.000000862 7 1 -0.000022755 0.000024861 -0.000001114 8 1 0.000008299 0.000184630 -0.000008307 ------------------------------------------------------------------- Cartesian Forces: Max 0.009372560 RMS 0.002917445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006183744 RMS 0.001616550 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 347 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00089 0.04002 0.09855 0.10454 0.16157 Eigenvalues --- 0.16855 0.16959 0.20354 0.24075 0.27615 Eigenvalues --- 0.33670 0.34691 0.34838 0.35061 0.36690 Eigenvalues --- 0.40270 0.926361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.59599495D-06 EMin= 8.87131158D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00216720 RMS(Int)= 0.00000349 Iteration 2 RMS(Cart)= 0.00000393 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72732 -0.00005 0.00000 -0.00008 -0.00008 2.72724 R2 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R3 2.05303 0.00000 0.00000 -0.00000 -0.00000 2.05303 R4 2.05878 -0.00001 0.00000 -0.00003 -0.00003 2.05875 R5 2.53260 -0.00013 0.00000 -0.00030 -0.00030 2.53230 R6 2.26735 0.00001 0.00000 0.00007 0.00007 2.26742 R7 2.07560 -0.00002 0.00000 -0.00006 -0.00006 2.07554 A1 1.92991 -0.00007 0.00000 -0.00045 -0.00045 1.92945 A2 1.84076 -0.00001 0.00000 -0.00001 -0.00001 1.84075 A3 1.91866 0.00005 0.00000 0.00029 0.00029 1.91895 A4 1.93132 0.00002 0.00000 0.00015 0.00015 1.93147 A5 1.90946 -0.00001 0.00000 -0.00013 -0.00013 1.90933 A6 1.93305 0.00002 0.00000 0.00016 0.00016 1.93321 A7 2.02145 -0.00009 0.00000 -0.00026 -0.00026 2.02119 A8 2.19773 -0.00002 0.00000 -0.00010 -0.00010 2.19763 A9 1.90590 -0.00003 0.00000 -0.00004 -0.00004 1.90585 A10 2.17839 0.00016 0.00000 -0.00004 -0.00004 2.17835 D1 1.13380 -0.00001 0.00000 -0.00400 -0.00400 1.12980 D2 -3.06094 -0.00003 0.00000 -0.00407 -0.00407 -3.06501 D3 -0.97636 0.00002 0.00000 -0.00373 -0.00373 -0.98010 D4 -0.24435 0.00618 0.00000 0.00000 0.00000 -0.24435 D5 2.94737 0.00368 0.00000 0.00385 0.00385 2.95122 D6 -3.08393 -0.00288 0.00000 0.00443 0.00443 -3.07950 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004733 0.001800 NO RMS Displacement 0.002167 0.001200 NO Predicted change in Energy=-8.020500D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050591 0.001893 0.082533 2 8 0 1.370545 0.033502 0.665226 3 6 0 1.418419 -0.007063 2.003793 4 8 0 0.493042 0.169694 2.746840 5 1 0 -0.509364 0.895607 0.355408 6 1 0 0.208913 -0.038304 -0.991533 7 1 0 -0.486736 -0.880983 0.427059 8 1 0 2.455887 -0.174345 2.323172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443194 0.000000 3 C 2.358447 1.340037 0.000000 4 O 2.706002 2.263112 1.199868 0.000000 5 H 1.089373 2.091236 2.692272 2.692715 0.000000 6 H 1.086416 2.024696 3.230457 3.754920 1.789514 7 H 1.089444 2.083866 2.622868 2.728602 1.778178 8 H 3.291955 1.992474 1.098329 2.037306 3.716127 6 7 8 6 H 0.000000 7 H 1.790653 0.000000 8 H 4.006827 3.571219 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3618976 6.7529856 5.2532502 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0453712821 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.98D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000046 -0.001191 -0.000369 Rot= 1.000000 0.000528 0.000036 0.000651 Ang= 0.10 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.142838340 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000149416 0.003989435 0.000127525 2 8 -0.000354159 -0.008593792 -0.000249760 3 6 0.001596676 0.009827396 0.000229180 4 8 -0.001089512 -0.005220058 -0.000116701 5 1 -0.000001296 -0.000001282 0.000000235 6 1 0.000001518 -0.000001661 0.000000728 7 1 -0.000001463 -0.000000682 0.000000119 8 1 -0.000002347 0.000000645 0.000008673 ------------------------------------------------------------------- Cartesian Forces: Max 0.009827396 RMS 0.003011261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006242100 RMS 0.001630459 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 347 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.01D-07 DEPred=-8.02D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 9.03D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.03976 0.09855 0.10464 0.16159 Eigenvalues --- 0.16861 0.16945 0.20347 0.24056 0.27613 Eigenvalues --- 0.33663 0.34692 0.34839 0.35061 0.36692 Eigenvalues --- 0.40248 0.926331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 8.95185195D-04 Quartic linear search produced a step of 0.00119. Iteration 1 RMS(Cart)= 0.00024905 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72724 -0.00000 -0.00000 -0.00000 -0.00000 2.72724 R2 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R3 2.05303 -0.00000 -0.00000 -0.00000 -0.00000 2.05303 R4 2.05875 0.00000 -0.00000 0.00000 0.00000 2.05875 R5 2.53230 -0.00000 -0.00000 -0.00001 -0.00001 2.53229 R6 2.26742 -0.00000 0.00000 0.00000 0.00000 2.26742 R7 2.07554 0.00000 -0.00000 -0.00000 -0.00000 2.07554 A1 1.92945 0.00000 -0.00000 0.00002 0.00002 1.92947 A2 1.84075 -0.00000 -0.00000 -0.00003 -0.00003 1.84073 A3 1.91895 0.00000 0.00000 0.00002 0.00002 1.91896 A4 1.93147 0.00000 0.00000 0.00002 0.00002 1.93149 A5 1.90933 -0.00000 -0.00000 -0.00003 -0.00003 1.90930 A6 1.93321 -0.00000 0.00000 0.00000 0.00000 1.93322 A7 2.02119 -0.00000 -0.00000 -0.00002 -0.00003 2.02117 A8 2.19763 0.00002 -0.00000 -0.00000 -0.00000 2.19762 A9 1.90585 -0.00003 -0.00000 0.00005 0.00005 1.90591 A10 2.17835 0.00015 -0.00000 -0.00005 -0.00005 2.17829 D1 1.12980 -0.00000 -0.00000 0.00049 0.00049 1.13029 D2 -3.06501 0.00000 -0.00000 0.00051 0.00051 -3.06450 D3 -0.98010 -0.00000 -0.00000 0.00051 0.00050 -0.97960 D4 -0.24435 0.00624 0.00000 0.00000 0.00000 -0.24435 D5 2.95122 0.00355 0.00000 0.00002 0.00002 2.95124 D6 -3.07950 -0.00309 0.00001 0.00002 0.00002 -3.07948 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000687 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-2.670303D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4432 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.34 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5496 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4673 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9476 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6649 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3966 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.765 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.8057 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9149 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1974 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.81 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 64.7329 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.6121 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.1554 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -14.0 -DE/DX = 0.0062 ! ! D5 D(1,2,3,8) 169.0923 -DE/DX = 0.0036 ! ! D6 D(2,3,4,8) -176.4426 -DE/DX = -0.0031 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399248 RMS(Int)= 0.00219199 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00219195 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219195 Iteration 1 RMS(Cart)= 0.00144822 RMS(Int)= 0.00079522 Iteration 2 RMS(Cart)= 0.00052540 RMS(Int)= 0.00088237 Iteration 3 RMS(Cart)= 0.00019062 RMS(Int)= 0.00095073 Iteration 4 RMS(Cart)= 0.00006916 RMS(Int)= 0.00097922 Iteration 5 RMS(Cart)= 0.00002509 RMS(Int)= 0.00098999 Iteration 6 RMS(Cart)= 0.00000910 RMS(Int)= 0.00099395 Iteration 7 RMS(Cart)= 0.00000330 RMS(Int)= 0.00099539 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099592 Iteration 9 RMS(Cart)= 0.00000043 RMS(Int)= 0.00099611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050598 0.002571 0.082703 2 8 0 1.370829 0.030622 0.664948 3 6 0 1.418888 -0.006484 2.003604 4 8 0 0.491040 0.159282 2.746109 5 1 0 -0.505633 0.899427 0.352878 6 1 0 0.208488 -0.041697 -0.991265 7 1 0 -0.490265 -0.876991 0.430169 8 1 0 2.457353 -0.166730 2.323354 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443193 0.000000 3 C 2.358423 1.340033 0.000000 4 O 2.704122 2.263142 1.199872 0.000000 5 H 1.089375 2.091249 2.692463 2.696057 0.000000 6 H 1.086415 2.024675 3.230411 3.753424 1.789526 7 H 1.089447 2.083879 2.622660 2.720367 1.778164 8 H 3.292666 1.992434 1.098330 2.037497 3.714668 6 7 8 6 H 0.000000 7 H 1.790655 0.000000 8 H 4.007459 3.574503 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3428800 6.7603468 5.2545569 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0545224759 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.97D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000370 -0.001354 -0.001114 Rot= 0.999999 -0.001265 0.000163 -0.000833 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143002816 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109681 0.003659699 0.000130872 2 8 -0.000300223 -0.007903556 -0.000136966 3 6 0.001335065 0.008740170 0.000100641 4 8 -0.000946204 -0.004723834 -0.000113465 5 1 0.000021252 0.000006935 0.000031269 6 1 0.000014741 0.000014123 -0.000000980 7 1 -0.000022692 0.000024316 -0.000003106 8 1 0.000007742 0.000182147 -0.000008265 ------------------------------------------------------------------- Cartesian Forces: Max 0.008740170 RMS 0.002719067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005767073 RMS 0.001507805 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 348 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00090 0.03976 0.09855 0.10464 0.16159 Eigenvalues --- 0.16861 0.16946 0.20350 0.24056 0.27612 Eigenvalues --- 0.33663 0.34692 0.34839 0.35061 0.36692 Eigenvalues --- 0.40250 0.926331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.57041664D-06 EMin= 8.95195560D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00234635 RMS(Int)= 0.00000390 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72724 -0.00005 0.00000 -0.00008 -0.00008 2.72716 R2 2.05862 0.00000 0.00000 0.00000 0.00000 2.05862 R3 2.05303 0.00000 0.00000 -0.00000 -0.00000 2.05302 R4 2.05876 -0.00001 0.00000 -0.00002 -0.00002 2.05873 R5 2.53229 -0.00012 0.00000 -0.00027 -0.00027 2.53202 R6 2.26743 0.00001 0.00000 0.00006 0.00006 2.26749 R7 2.07554 -0.00002 0.00000 -0.00005 -0.00005 2.07549 A1 1.92947 -0.00007 0.00000 -0.00045 -0.00045 1.92902 A2 1.84073 -0.00001 0.00000 -0.00001 -0.00001 1.84072 A3 1.91896 0.00006 0.00000 0.00029 0.00029 1.91926 A4 1.93149 0.00002 0.00000 0.00015 0.00015 1.93164 A5 1.90930 -0.00001 0.00000 -0.00012 -0.00012 1.90919 A6 1.93322 0.00002 0.00000 0.00014 0.00014 1.93335 A7 2.02117 -0.00009 0.00000 -0.00024 -0.00024 2.02092 A8 2.19768 -0.00002 0.00000 -0.00009 -0.00009 2.19759 A9 1.90580 -0.00002 0.00000 -0.00004 -0.00004 1.90576 A10 2.17870 0.00014 0.00000 -0.00004 -0.00004 2.17866 D1 1.13029 -0.00001 0.00000 -0.00444 -0.00444 1.12585 D2 -3.06450 -0.00003 0.00000 -0.00450 -0.00450 -3.06901 D3 -0.97960 0.00001 0.00000 -0.00419 -0.00419 -0.98379 D4 -0.22689 0.00577 0.00000 0.00000 0.00000 -0.22689 D5 2.96118 0.00344 0.00000 0.00380 0.00380 2.96498 D6 -3.08811 -0.00268 0.00000 0.00438 0.00438 -3.08373 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.005039 0.001800 NO RMS Displacement 0.002347 0.001200 NO Predicted change in Energy=-7.890147D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050645 0.001940 0.082770 2 8 0 1.370943 0.027955 0.664859 3 6 0 1.418693 -0.007193 2.003434 4 8 0 0.491003 0.161802 2.745462 5 1 0 -0.504773 0.898512 0.355544 6 1 0 0.208355 -0.039628 -0.991330 7 1 0 -0.490878 -0.878031 0.428126 8 1 0 2.457308 -0.165356 2.323635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443153 0.000000 3 C 2.358089 1.339888 0.000000 4 O 2.703590 2.262989 1.199906 0.000000 5 H 1.089375 2.090898 2.689900 2.691843 0.000000 6 H 1.086413 2.024633 3.230260 3.752876 1.789617 7 H 1.089434 2.084042 2.624198 2.723121 1.778080 8 H 3.292641 1.992259 1.098301 2.037480 3.712024 6 7 8 6 H 0.000000 7 H 1.790726 0.000000 8 H 4.007816 3.576683 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3400156 6.7628049 5.2557069 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0625332451 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.97D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000035 -0.001271 -0.000337 Rot= 1.000000 0.000592 0.000032 0.000706 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143003604 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000116560 0.003723639 0.000103245 2 8 -0.000335159 -0.008026233 -0.000200452 3 6 0.001416639 0.009187672 0.000180158 4 8 -0.000961576 -0.004882504 -0.000091823 5 1 -0.000001191 -0.000001168 0.000000190 6 1 0.000001427 -0.000001541 0.000000596 7 1 -0.000001389 -0.000000557 0.000000108 8 1 -0.000002191 0.000000692 0.000007978 ------------------------------------------------------------------- Cartesian Forces: Max 0.009187672 RMS 0.002811341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005824488 RMS 0.001521456 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 348 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.88D-07 DEPred=-7.89D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 9.58D-03 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00090 0.03947 0.09856 0.10473 0.16161 Eigenvalues --- 0.16857 0.16944 0.20345 0.24039 0.27610 Eigenvalues --- 0.33657 0.34693 0.34840 0.35060 0.36693 Eigenvalues --- 0.40227 0.926291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.04168802D-04 Quartic linear search produced a step of 0.00098. Iteration 1 RMS(Cart)= 0.00024698 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72716 -0.00000 -0.00000 -0.00000 -0.00000 2.72716 R2 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05862 R3 2.05302 -0.00000 -0.00000 -0.00000 -0.00000 2.05302 R4 2.05873 0.00000 -0.00000 0.00000 0.00000 2.05873 R5 2.53202 -0.00000 -0.00000 -0.00001 -0.00001 2.53201 R6 2.26749 -0.00000 0.00000 0.00000 0.00000 2.26749 R7 2.07549 0.00000 -0.00000 -0.00000 -0.00000 2.07549 A1 1.92902 0.00000 -0.00000 0.00002 0.00002 1.92904 A2 1.84072 -0.00000 -0.00000 -0.00002 -0.00002 1.84069 A3 1.91926 0.00000 0.00000 0.00002 0.00002 1.91927 A4 1.93164 0.00000 0.00000 0.00002 0.00002 1.93165 A5 1.90919 -0.00000 -0.00000 -0.00003 -0.00003 1.90916 A6 1.93335 -0.00000 0.00000 0.00000 0.00000 1.93335 A7 2.02092 -0.00000 -0.00000 -0.00002 -0.00002 2.02090 A8 2.19759 0.00002 -0.00000 -0.00001 -0.00001 2.19759 A9 1.90576 -0.00003 -0.00000 0.00005 0.00005 1.90581 A10 2.17866 0.00013 -0.00000 -0.00005 -0.00005 2.17861 D1 1.12585 -0.00000 -0.00000 0.00049 0.00048 1.12634 D2 -3.06901 0.00000 -0.00000 0.00050 0.00050 -3.06851 D3 -0.98379 -0.00000 -0.00000 0.00050 0.00050 -0.98329 D4 -0.22689 0.00582 0.00000 0.00000 0.00000 -0.22689 D5 2.96498 0.00332 0.00000 0.00002 0.00003 2.96501 D6 -3.08373 -0.00288 0.00000 0.00002 0.00003 -3.08371 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000682 0.001800 YES RMS Displacement 0.000247 0.001200 YES Predicted change in Energy=-2.471557D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4432 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3399 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5249 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4654 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9654 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6746 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3884 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7729 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7904 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9128 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.192 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8277 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 64.5065 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -175.8412 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.3671 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -13.0 -DE/DX = 0.0058 ! ! D5 D(1,2,3,8) 169.881 -DE/DX = 0.0033 ! ! D6 D(2,3,4,8) -176.6849 -DE/DX = -0.0029 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399214 RMS(Int)= 0.00219218 Iteration 2 RMS(Cart)= 0.00001522 RMS(Int)= 0.00219214 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219214 Iteration 1 RMS(Cart)= 0.00144835 RMS(Int)= 0.00079542 Iteration 2 RMS(Cart)= 0.00052554 RMS(Int)= 0.00088260 Iteration 3 RMS(Cart)= 0.00019070 RMS(Int)= 0.00095100 Iteration 4 RMS(Cart)= 0.00006920 RMS(Int)= 0.00097951 Iteration 5 RMS(Cart)= 0.00002511 RMS(Int)= 0.00099029 Iteration 6 RMS(Cart)= 0.00000911 RMS(Int)= 0.00099425 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00099570 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099622 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050654 0.002617 0.082927 2 8 0 1.371197 0.025069 0.664606 3 6 0 1.419130 -0.006610 2.003257 4 8 0 0.489110 0.151371 2.744801 5 1 0 -0.501029 0.902315 0.352979 6 1 0 0.207942 -0.043022 -0.991069 7 1 0 -0.494401 -0.874016 0.431209 8 1 0 2.458693 -0.157723 2.323790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443152 0.000000 3 C 2.358067 1.339884 0.000000 4 O 2.701841 2.263016 1.199910 0.000000 5 H 1.089376 2.090909 2.690088 2.695386 0.000000 6 H 1.086412 2.024613 3.230216 3.751476 1.789628 7 H 1.089436 2.084055 2.623991 2.715037 1.778066 8 H 3.293300 1.992223 1.098302 2.037657 3.710489 6 7 8 6 H 0.000000 7 H 1.790729 0.000000 8 H 4.008407 3.579903 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3224143 6.7696643 5.2569245 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0710794653 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.95D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000340 -0.001350 -0.001034 Rot= 0.999999 -0.001268 0.000154 -0.000833 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143156579 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000080486 0.003388809 0.000106802 2 8 -0.000283190 -0.007327051 -0.000097385 3 6 0.001169468 0.008093241 0.000063405 4 8 -0.000825894 -0.004380658 -0.000089658 5 1 0.000021818 0.000007813 0.000031083 6 1 0.000013657 0.000014234 -0.000001025 7 1 -0.000022673 0.000023751 -0.000005035 8 1 0.000007301 0.000179862 -0.000008188 ------------------------------------------------------------------- Cartesian Forces: Max 0.008093241 RMS 0.002517152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005343911 RMS 0.001397359 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 349 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00090 0.03948 0.09856 0.10473 0.16161 Eigenvalues --- 0.16857 0.16944 0.20347 0.24039 0.27609 Eigenvalues --- 0.33657 0.34693 0.34840 0.35060 0.36693 Eigenvalues --- 0.40229 0.926291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.54837194D-06 EMin= 9.04174582D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00249178 RMS(Int)= 0.00000426 Iteration 2 RMS(Cart)= 0.00000494 RMS(Int)= 0.00000080 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000080 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72716 -0.00004 0.00000 -0.00007 -0.00007 2.72709 R2 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R3 2.05302 0.00000 0.00000 -0.00000 -0.00000 2.05302 R4 2.05874 -0.00001 0.00000 -0.00002 -0.00002 2.05871 R5 2.53201 -0.00011 0.00000 -0.00025 -0.00025 2.53176 R6 2.26750 0.00001 0.00000 0.00006 0.00006 2.26756 R7 2.07549 -0.00002 0.00000 -0.00005 -0.00005 2.07544 A1 1.92904 -0.00007 0.00000 -0.00044 -0.00044 1.92860 A2 1.84069 -0.00001 0.00000 -0.00001 -0.00001 1.84069 A3 1.91927 0.00006 0.00000 0.00030 0.00030 1.91957 A4 1.93165 0.00002 0.00000 0.00015 0.00015 1.93180 A5 1.90916 -0.00001 0.00000 -0.00011 -0.00011 1.90906 A6 1.93335 0.00002 0.00000 0.00011 0.00011 1.93347 A7 2.02090 -0.00008 0.00000 -0.00022 -0.00022 2.02068 A8 2.19764 -0.00002 0.00000 -0.00008 -0.00008 2.19756 A9 1.90571 -0.00002 0.00000 -0.00004 -0.00004 1.90567 A10 2.17898 0.00012 0.00000 -0.00003 -0.00004 2.17894 D1 1.12634 -0.00001 0.00000 -0.00478 -0.00478 1.12155 D2 -3.06851 -0.00003 0.00000 -0.00484 -0.00484 -3.07335 D3 -0.98329 0.00001 0.00000 -0.00456 -0.00456 -0.98785 D4 -0.20944 0.00534 0.00000 0.00000 0.00000 -0.20944 D5 2.97495 0.00319 0.00000 0.00376 0.00376 2.97871 D6 -3.09234 -0.00247 0.00000 0.00433 0.00433 -3.08801 Item Value Threshold Converged? Maximum Force 0.000174 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.005333 0.001800 NO RMS Displacement 0.002492 0.001200 NO Predicted change in Energy=-7.777412D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050696 0.001945 0.082991 2 8 0 1.371294 0.022276 0.664525 3 6 0 1.418948 -0.007271 2.003101 4 8 0 0.489108 0.154153 2.744179 5 1 0 -0.500193 0.901297 0.355802 6 1 0 0.207818 -0.040799 -0.991146 7 1 0 -0.495006 -0.875178 0.428984 8 1 0 2.458633 -0.156423 2.324064 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443113 0.000000 3 C 2.357757 1.339750 0.000000 4 O 2.701350 2.262876 1.199940 0.000000 5 H 1.089375 2.090563 2.687414 2.690964 0.000000 6 H 1.086409 2.024574 3.230089 3.750971 1.789719 7 H 1.089424 2.084222 2.625705 2.718112 1.777990 8 H 3.293274 1.992062 1.098275 2.037641 3.707760 6 7 8 6 H 0.000000 7 H 1.790787 0.000000 8 H 4.008760 3.582167 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3198038 6.7719345 5.2579875 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0784910842 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.95D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000025 -0.001333 -0.000307 Rot= 1.000000 0.000643 0.000027 0.000750 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143157356 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000086465 0.003453281 0.000080562 2 8 -0.000316068 -0.007448273 -0.000154434 3 6 0.001246573 0.008534352 0.000134540 4 8 -0.000840986 -0.004537227 -0.000068570 5 1 -0.000001028 -0.000001003 0.000000143 6 1 0.000001268 -0.000001357 0.000000425 7 1 -0.000001255 -0.000000441 0.000000068 8 1 -0.000002040 0.000000668 0.000007266 ------------------------------------------------------------------- Cartesian Forces: Max 0.008534352 RMS 0.002608043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005400514 RMS 0.001410774 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 349 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.77D-07 DEPred=-7.78D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.00D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00091 0.03918 0.09856 0.10481 0.16162 Eigenvalues --- 0.16845 0.16950 0.20344 0.24024 0.27606 Eigenvalues --- 0.33652 0.34693 0.34841 0.35060 0.36693 Eigenvalues --- 0.40208 0.926261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.13113183D-04 Quartic linear search produced a step of 0.00085. Iteration 1 RMS(Cart)= 0.00022049 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72709 -0.00000 -0.00000 -0.00000 -0.00000 2.72709 R2 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R3 2.05302 -0.00000 -0.00000 -0.00000 -0.00000 2.05301 R4 2.05871 0.00000 -0.00000 0.00000 0.00000 2.05872 R5 2.53176 -0.00000 -0.00000 -0.00001 -0.00001 2.53175 R6 2.26756 -0.00000 0.00000 0.00000 0.00000 2.26756 R7 2.07544 0.00000 -0.00000 -0.00000 -0.00000 2.07544 A1 1.92860 0.00000 -0.00000 0.00001 0.00001 1.92861 A2 1.84069 -0.00000 -0.00000 -0.00002 -0.00002 1.84067 A3 1.91957 0.00000 0.00000 0.00002 0.00002 1.91959 A4 1.93180 0.00000 0.00000 0.00002 0.00002 1.93182 A5 1.90906 -0.00000 -0.00000 -0.00002 -0.00002 1.90903 A6 1.93347 -0.00000 0.00000 0.00000 0.00000 1.93347 A7 2.02068 -0.00000 -0.00000 -0.00002 -0.00002 2.02065 A8 2.19756 0.00002 -0.00000 -0.00001 -0.00001 2.19755 A9 1.90567 -0.00003 -0.00000 0.00005 0.00005 1.90572 A10 2.17894 0.00011 -0.00000 -0.00004 -0.00004 2.17890 D1 1.12155 -0.00000 -0.00000 0.00044 0.00043 1.12198 D2 -3.07335 0.00000 -0.00000 0.00045 0.00045 -3.07291 D3 -0.98785 0.00000 -0.00000 0.00045 0.00044 -0.98741 D4 -0.20944 0.00540 0.00000 0.00000 0.00000 -0.20944 D5 2.97871 0.00308 0.00000 0.00002 0.00003 2.97874 D6 -3.08801 -0.00267 0.00000 0.00002 0.00003 -3.08798 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000221 0.001200 YES Predicted change in Energy=-2.174647D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3398 -DE/DX = 0.0 ! ! R6 R(3,4) 1.1999 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.5004 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4636 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.9833 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6842 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3808 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7795 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7762 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9108 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1871 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8442 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 64.2601 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -176.0902 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.5998 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -12.0 -DE/DX = 0.0054 ! ! D5 D(1,2,3,8) 170.6676 -DE/DX = 0.0031 ! ! D6 D(2,3,4,8) -176.9298 -DE/DX = -0.0027 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399183 RMS(Int)= 0.00219236 Iteration 2 RMS(Cart)= 0.00001523 RMS(Int)= 0.00219232 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219232 Iteration 1 RMS(Cart)= 0.00144848 RMS(Int)= 0.00079561 Iteration 2 RMS(Cart)= 0.00052567 RMS(Int)= 0.00088281 Iteration 3 RMS(Cart)= 0.00019078 RMS(Int)= 0.00095125 Iteration 4 RMS(Cart)= 0.00006924 RMS(Int)= 0.00097978 Iteration 5 RMS(Cart)= 0.00002513 RMS(Int)= 0.00099056 Iteration 6 RMS(Cart)= 0.00000912 RMS(Int)= 0.00099453 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00099598 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099650 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050706 0.002615 0.083134 2 8 0 1.371517 0.019367 0.664298 3 6 0 1.419353 -0.006679 2.002937 4 8 0 0.487328 0.143741 2.743590 5 1 0 -0.496438 0.905070 0.353227 6 1 0 0.207416 -0.044171 -0.990894 7 1 0 -0.498520 -0.871160 0.432016 8 1 0 2.459936 -0.148783 2.324192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443112 0.000000 3 C 2.357737 1.339746 0.000000 4 O 2.699737 2.262900 1.199944 0.000000 5 H 1.089377 2.090572 2.687580 2.694672 0.000000 6 H 1.086409 2.024556 3.230050 3.749671 1.789729 7 H 1.089427 2.084234 2.625521 2.710221 1.777977 8 H 3.293881 1.992029 1.098276 2.037805 3.706138 6 7 8 6 H 0.000000 7 H 1.790790 0.000000 8 H 4.009312 3.585335 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3036360 6.7782729 5.2591103 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0863938363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000309 -0.001355 -0.000952 Rot= 0.999999 -0.001264 0.000144 -0.000827 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143298659 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054125 0.003114225 0.000084544 2 8 -0.000265749 -0.006740731 -0.000061295 3 6 0.001013842 0.007432738 0.000029358 4 8 -0.000713151 -0.004030027 -0.000067484 5 1 0.000022257 0.000008559 0.000030814 6 1 0.000012681 0.000014229 -0.000000986 7 1 -0.000022727 0.000023172 -0.000006886 8 1 0.000006971 0.000177835 -0.000008066 ------------------------------------------------------------------- Cartesian Forces: Max 0.007432738 RMS 0.002311958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004914800 RMS 0.001285359 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 350 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00091 0.03919 0.09857 0.10481 0.16162 Eigenvalues --- 0.16846 0.16950 0.20346 0.24023 0.27605 Eigenvalues --- 0.33652 0.34693 0.34841 0.35060 0.36693 Eigenvalues --- 0.40210 0.926261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.52952743D-06 EMin= 9.13115305D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00261278 RMS(Int)= 0.00000458 Iteration 2 RMS(Cart)= 0.00000535 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72709 -0.00004 0.00000 -0.00007 -0.00007 2.72702 R2 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R3 2.05302 0.00000 0.00000 -0.00000 -0.00000 2.05301 R4 2.05872 -0.00001 0.00000 -0.00002 -0.00002 2.05870 R5 2.53175 -0.00011 0.00000 -0.00023 -0.00023 2.53152 R6 2.26757 0.00001 0.00000 0.00005 0.00005 2.26762 R7 2.07544 -0.00002 0.00000 -0.00005 -0.00005 2.07539 A1 1.92861 -0.00007 0.00000 -0.00044 -0.00044 1.92817 A2 1.84067 -0.00001 0.00000 -0.00001 -0.00001 1.84066 A3 1.91959 0.00006 0.00000 0.00030 0.00030 1.91989 A4 1.93182 0.00002 0.00000 0.00015 0.00015 1.93197 A5 1.90903 -0.00001 0.00000 -0.00009 -0.00009 1.90894 A6 1.93347 0.00001 0.00000 0.00009 0.00009 1.93356 A7 2.02065 -0.00007 0.00000 -0.00021 -0.00021 2.02045 A8 2.19760 -0.00002 0.00000 -0.00007 -0.00007 2.19753 A9 1.90563 -0.00001 0.00000 -0.00003 -0.00003 1.90560 A10 2.17924 0.00010 0.00000 -0.00003 -0.00003 2.17921 D1 1.12198 -0.00001 0.00000 -0.00506 -0.00506 1.11692 D2 -3.07291 -0.00003 0.00000 -0.00512 -0.00512 -3.07803 D3 -0.98741 0.00001 0.00000 -0.00486 -0.00486 -0.99227 D4 -0.19199 0.00491 0.00000 0.00000 0.00000 -0.19199 D5 2.98868 0.00295 0.00000 0.00373 0.00373 2.99241 D6 -3.09661 -0.00226 0.00000 0.00429 0.00429 -3.09232 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.005664 0.001800 NO RMS Displacement 0.002613 0.001200 NO Predicted change in Energy=-7.680589D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050741 0.001910 0.083196 2 8 0 1.371596 0.016471 0.664227 3 6 0 1.419184 -0.007299 2.002795 4 8 0 0.487354 0.146738 2.742997 5 1 0 -0.495626 0.903967 0.356173 6 1 0 0.207306 -0.041823 -0.990980 7 1 0 -0.499125 -0.872420 0.429638 8 1 0 2.459867 -0.147544 2.324455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443076 0.000000 3 C 2.357452 1.339625 0.000000 4 O 2.699286 2.262772 1.199972 0.000000 5 H 1.089376 2.090231 2.684821 2.690088 0.000000 6 H 1.086406 2.024519 3.229942 3.749208 1.789819 7 H 1.089416 2.084408 2.627387 2.713568 1.777909 8 H 3.293853 1.991881 1.098251 2.037790 3.703343 6 7 8 6 H 0.000000 7 H 1.790836 0.000000 8 H 4.009653 3.587674 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.3012625 6.7803603 5.2600883 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.0932171021 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.94D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000015 -0.001383 -0.000278 Rot= 0.999999 0.000684 0.000023 0.000785 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143299426 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000059295 0.003179018 0.000059802 2 8 -0.000296542 -0.006860716 -0.000112284 3 6 0.001086501 0.007868271 0.000092625 4 8 -0.000727882 -0.004184776 -0.000047183 5 1 -0.000000912 -0.000000881 0.000000093 6 1 0.000001162 -0.000001217 0.000000296 7 1 -0.000001141 -0.000000350 0.000000040 8 1 -0.000001891 0.000000652 0.000006610 ------------------------------------------------------------------- Cartesian Forces: Max 0.007868271 RMS 0.002401618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004970707 RMS 0.001298553 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 350 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.67D-07 DEPred=-7.68D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.04D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00092 0.03890 0.09857 0.10487 0.16164 Eigenvalues --- 0.16830 0.16960 0.20344 0.24010 0.27602 Eigenvalues --- 0.33648 0.34694 0.34841 0.35060 0.36694 Eigenvalues --- 0.40192 0.926231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.22043497D-04 Quartic linear search produced a step of 0.00069. Iteration 1 RMS(Cart)= 0.00020356 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72702 -0.00000 -0.00000 -0.00000 -0.00000 2.72702 R2 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R3 2.05301 -0.00000 -0.00000 -0.00000 -0.00000 2.05301 R4 2.05870 0.00000 -0.00000 0.00000 0.00000 2.05870 R5 2.53152 -0.00000 -0.00000 -0.00001 -0.00001 2.53152 R6 2.26762 -0.00000 0.00000 0.00000 0.00000 2.26762 R7 2.07539 0.00000 -0.00000 -0.00000 -0.00000 2.07539 A1 1.92817 0.00000 -0.00000 0.00001 0.00001 1.92818 A2 1.84066 -0.00000 -0.00000 -0.00002 -0.00002 1.84064 A3 1.91989 0.00000 0.00000 0.00001 0.00001 1.91990 A4 1.93197 0.00000 0.00000 0.00001 0.00001 1.93198 A5 1.90894 -0.00000 -0.00000 -0.00002 -0.00002 1.90891 A6 1.93356 -0.00000 0.00000 0.00000 0.00000 1.93356 A7 2.02045 -0.00000 -0.00000 -0.00002 -0.00002 2.02043 A8 2.19753 0.00001 -0.00000 -0.00001 -0.00001 2.19752 A9 1.90560 -0.00002 -0.00000 0.00004 0.00004 1.90564 A10 2.17921 0.00009 -0.00000 -0.00004 -0.00004 2.17917 D1 1.11692 -0.00000 -0.00000 0.00040 0.00040 1.11732 D2 -3.07803 0.00000 -0.00000 0.00041 0.00041 -3.07762 D3 -0.99227 0.00000 -0.00000 0.00041 0.00041 -0.99186 D4 -0.19199 0.00497 0.00000 0.00000 0.00000 -0.19199 D5 2.99241 0.00283 0.00000 0.00002 0.00003 2.99243 D6 -3.09232 -0.00246 0.00000 0.00003 0.00003 -3.09229 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.936328D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4431 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3396 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0983 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.476 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.462 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0015 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.6937 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.374 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7848 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7631 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.909 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1826 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8595 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 63.9947 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -176.3581 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -56.8528 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -11.0 -DE/DX = 0.005 ! ! D5 D(1,2,3,8) 171.4523 -DE/DX = 0.0028 ! ! D6 D(2,3,4,8) -177.1771 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399154 RMS(Int)= 0.00219253 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00219249 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219249 Iteration 1 RMS(Cart)= 0.00144860 RMS(Int)= 0.00079579 Iteration 2 RMS(Cart)= 0.00052579 RMS(Int)= 0.00088301 Iteration 3 RMS(Cart)= 0.00019085 RMS(Int)= 0.00095148 Iteration 4 RMS(Cart)= 0.00006928 RMS(Int)= 0.00098002 Iteration 5 RMS(Cart)= 0.00002515 RMS(Int)= 0.00099081 Iteration 6 RMS(Cart)= 0.00000913 RMS(Int)= 0.00099479 Iteration 7 RMS(Cart)= 0.00000331 RMS(Int)= 0.00099623 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099676 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050753 0.002576 0.083325 2 8 0 1.371787 0.013546 0.664027 3 6 0 1.419557 -0.006699 2.002642 4 8 0 0.485683 0.136332 2.742483 5 1 0 -0.491861 0.907714 0.353579 6 1 0 0.206918 -0.045181 -0.990737 7 1 0 -0.502631 -0.868392 0.432628 8 1 0 2.461090 -0.139895 2.324554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443075 0.000000 3 C 2.357433 1.339621 0.000000 4 O 2.697809 2.262794 1.199976 0.000000 5 H 1.089377 2.090239 2.684973 2.693972 0.000000 6 H 1.086406 2.024503 3.229907 3.748011 1.789828 7 H 1.089418 2.084419 2.627217 2.705857 1.777897 8 H 3.294408 1.991852 1.098252 2.037939 3.701641 6 7 8 6 H 0.000000 7 H 1.790839 0.000000 8 H 4.010164 3.590784 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2865121 6.7861756 5.2611175 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1004757085 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.92D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000277 -0.001357 -0.000869 Rot= 0.999999 -0.001262 0.000135 -0.000823 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143428899 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030926 0.002835927 0.000064216 2 8 -0.000247661 -0.006145476 -0.000029145 3 6 0.000868216 0.006760088 -0.000000503 4 8 -0.000607980 -0.003672631 -0.000047379 5 1 0.000022707 0.000009294 0.000030467 6 1 0.000011657 0.000014245 -0.000000968 7 1 -0.000022748 0.000022599 -0.000008708 8 1 0.000006735 0.000175954 -0.000007979 ------------------------------------------------------------------- Cartesian Forces: Max 0.006760088 RMS 0.002103800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004480270 RMS 0.001171945 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 351 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00092 0.03891 0.09857 0.10487 0.16164 Eigenvalues --- 0.16831 0.16960 0.20345 0.24010 0.27601 Eigenvalues --- 0.33648 0.34694 0.34841 0.35060 0.36694 Eigenvalues --- 0.40194 0.926231000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.51354283D-06 EMin= 9.22042755D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273712 RMS(Int)= 0.00000493 Iteration 2 RMS(Cart)= 0.00000578 RMS(Int)= 0.00000077 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72702 -0.00004 0.00000 -0.00006 -0.00006 2.72695 R2 2.05862 0.00000 0.00000 -0.00000 -0.00000 2.05862 R3 2.05301 0.00000 0.00000 -0.00000 -0.00000 2.05300 R4 2.05870 -0.00001 0.00000 -0.00002 -0.00002 2.05869 R5 2.53152 -0.00010 0.00000 -0.00021 -0.00021 2.53131 R6 2.26763 0.00001 0.00000 0.00005 0.00005 2.26767 R7 2.07540 -0.00002 0.00000 -0.00004 -0.00004 2.07535 A1 1.92818 -0.00007 0.00000 -0.00043 -0.00043 1.92775 A2 1.84064 -0.00001 0.00000 -0.00000 -0.00000 1.84064 A3 1.91990 0.00006 0.00000 0.00031 0.00031 1.92021 A4 1.93198 0.00002 0.00000 0.00015 0.00015 1.93213 A5 1.90891 -0.00001 0.00000 -0.00008 -0.00008 1.90883 A6 1.93356 0.00001 0.00000 0.00007 0.00007 1.93363 A7 2.02043 -0.00007 0.00000 -0.00019 -0.00019 2.02024 A8 2.19756 -0.00002 0.00000 -0.00006 -0.00007 2.19750 A9 1.90556 -0.00001 0.00000 -0.00003 -0.00003 1.90552 A10 2.17948 0.00009 0.00000 -0.00003 -0.00003 2.17945 D1 1.11732 -0.00001 0.00000 -0.00535 -0.00535 1.11197 D2 -3.07762 -0.00003 0.00000 -0.00540 -0.00540 -3.08302 D3 -0.99186 0.00001 0.00000 -0.00516 -0.00516 -0.99702 D4 -0.17453 0.00448 0.00000 0.00000 0.00000 -0.17453 D5 3.00238 0.00270 0.00000 0.00369 0.00369 3.00607 D6 -3.10093 -0.00205 0.00000 0.00425 0.00425 -3.09668 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.006074 0.001800 NO RMS Displacement 0.002737 0.001200 NO Predicted change in Energy=-7.597908D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050781 0.001837 0.083383 2 8 0 1.371846 0.010547 0.663968 3 6 0 1.419400 -0.007279 2.002515 4 8 0 0.485739 0.139546 2.741920 5 1 0 -0.491073 0.906525 0.356648 6 1 0 0.206823 -0.042707 -0.990832 7 1 0 -0.503236 -0.869752 0.430097 8 1 0 2.461017 -0.138718 2.324800 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443040 0.000000 3 C 2.357174 1.339510 0.000000 4 O 2.697401 2.262678 1.200001 0.000000 5 H 1.089376 2.089902 2.682131 2.689227 0.000000 6 H 1.086403 2.024470 3.229819 3.747593 1.789917 7 H 1.089409 2.084599 2.629238 2.709480 1.777837 8 H 3.294380 1.991717 1.098230 2.037926 3.698782 6 7 8 6 H 0.000000 7 H 1.790873 0.000000 8 H 4.010490 3.593203 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2843924 6.7880689 5.2620057 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1066845272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.92D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000004 -0.001434 -0.000246 Rot= 0.999999 0.000726 0.000019 0.000821 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143429658 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035195 0.002901433 0.000041265 2 8 -0.000276258 -0.006264339 -0.000074489 3 6 0.000936448 0.007190197 0.000054710 4 8 -0.000622397 -0.003825669 -0.000027916 5 1 -0.000000930 -0.000000879 0.000000045 6 1 0.000001204 -0.000001208 0.000000268 7 1 -0.000001129 -0.000000284 0.000000059 8 1 -0.000001743 0.000000750 0.000006059 ------------------------------------------------------------------- Cartesian Forces: Max 0.007190197 RMS 0.002192296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004535580 RMS 0.001184928 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 351 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.59D-07 DEPred=-7.60D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.08D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00093 0.03858 0.09858 0.10493 0.16166 Eigenvalues --- 0.16813 0.16972 0.20345 0.23997 0.27598 Eigenvalues --- 0.33644 0.34694 0.34842 0.35060 0.36694 Eigenvalues --- 0.40173 0.926201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.32277710D-04 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.00022597 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72695 -0.00000 -0.00000 -0.00000 -0.00000 2.72695 R2 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R3 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R4 2.05869 0.00000 -0.00000 0.00000 0.00000 2.05869 R5 2.53131 -0.00000 -0.00000 -0.00001 -0.00001 2.53130 R6 2.26767 -0.00000 0.00000 0.00000 0.00000 2.26767 R7 2.07535 0.00000 -0.00000 -0.00000 -0.00000 2.07535 A1 1.92775 0.00000 -0.00000 0.00001 0.00001 1.92776 A2 1.84064 -0.00000 -0.00000 -0.00002 -0.00002 1.84062 A3 1.92021 0.00000 0.00000 0.00002 0.00002 1.92022 A4 1.93213 0.00000 0.00000 0.00001 0.00001 1.93215 A5 1.90883 -0.00000 -0.00000 -0.00002 -0.00002 1.90881 A6 1.93363 -0.00000 0.00000 0.00000 0.00000 1.93364 A7 2.02024 -0.00000 -0.00000 -0.00002 -0.00002 2.02022 A8 2.19750 0.00001 -0.00000 -0.00001 -0.00001 2.19749 A9 1.90552 -0.00002 -0.00000 0.00004 0.00004 1.90557 A10 2.17945 0.00008 -0.00000 -0.00004 -0.00004 2.17942 D1 1.11197 0.00000 -0.00000 0.00045 0.00044 1.11242 D2 -3.08302 0.00000 -0.00000 0.00046 0.00045 -3.08257 D3 -0.99702 0.00000 -0.00000 0.00046 0.00045 -0.99656 D4 -0.17453 0.00454 0.00000 0.00000 0.00000 -0.17453 D5 3.00607 0.00259 0.00000 0.00003 0.00003 3.00610 D6 -3.09668 -0.00224 0.00000 0.00003 0.00003 -3.09665 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000627 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-1.858535D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3395 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4518 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4607 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0198 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7029 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.368 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.789 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7513 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9074 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1785 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8734 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 63.7113 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -176.6441 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -57.125 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -10.0 -DE/DX = 0.0045 ! ! D5 D(1,2,3,8) 172.235 -DE/DX = 0.0026 ! ! D6 D(2,3,4,8) -177.4268 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399128 RMS(Int)= 0.00219268 Iteration 2 RMS(Cart)= 0.00001524 RMS(Int)= 0.00219264 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219264 Iteration 1 RMS(Cart)= 0.00144871 RMS(Int)= 0.00079595 Iteration 2 RMS(Cart)= 0.00052590 RMS(Int)= 0.00088319 Iteration 3 RMS(Cart)= 0.00019091 RMS(Int)= 0.00095168 Iteration 4 RMS(Cart)= 0.00006931 RMS(Int)= 0.00098024 Iteration 5 RMS(Cart)= 0.00002516 RMS(Int)= 0.00099104 Iteration 6 RMS(Cart)= 0.00000913 RMS(Int)= 0.00099502 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099647 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099699 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099719 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050796 0.002508 0.083500 2 8 0 1.372006 0.007636 0.663794 3 6 0 1.419742 -0.006681 2.002373 4 8 0 0.484171 0.129090 2.741483 5 1 0 -0.487295 0.910270 0.353998 6 1 0 0.206452 -0.046089 -0.990596 7 1 0 -0.506738 -0.865689 0.433081 8 1 0 2.462163 -0.131046 2.324867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443040 0.000000 3 C 2.357153 1.339506 0.000000 4 O 2.696055 2.262696 1.200005 0.000000 5 H 1.089378 2.089910 2.682299 2.693338 0.000000 6 H 1.086403 2.024453 3.229781 3.746495 1.789927 7 H 1.089411 2.084612 2.629049 2.701889 1.777825 8 H 3.294883 1.991692 1.098231 2.038061 3.697021 6 7 8 6 H 0.000000 7 H 1.790876 0.000000 8 H 4.010953 3.596238 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2710106 6.7933759 5.2629499 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1133371654 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.91D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000247 -0.001344 -0.000788 Rot= 0.999999 -0.001271 0.000127 -0.000829 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143547160 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000011188 0.002553929 0.000045893 2 8 -0.000228777 -0.005542199 -0.000001341 3 6 0.000732662 0.006076813 -0.000025272 4 8 -0.000510395 -0.003309177 -0.000029703 5 1 0.000023294 0.000010136 0.000030032 6 1 0.000010440 0.000014416 -0.000001061 7 1 -0.000022616 0.000022028 -0.000010551 8 1 0.000006580 0.000174052 -0.000007997 ------------------------------------------------------------------- Cartesian Forces: Max 0.006076813 RMS 0.001893009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004040844 RMS 0.001057258 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 352 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00093 0.03858 0.09858 0.10494 0.16166 Eigenvalues --- 0.16813 0.16972 0.20346 0.23997 0.27597 Eigenvalues --- 0.33644 0.34694 0.34842 0.35060 0.36694 Eigenvalues --- 0.40175 0.926201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.49990650D-06 EMin= 9.32274304D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00286817 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000626 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72695 -0.00003 0.00000 -0.00006 -0.00006 2.72689 R2 2.05863 0.00000 0.00000 -0.00000 -0.00000 2.05862 R3 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R4 2.05869 -0.00001 0.00000 -0.00002 -0.00002 2.05867 R5 2.53130 -0.00009 0.00000 -0.00019 -0.00019 2.53111 R6 2.26768 0.00001 0.00000 0.00004 0.00004 2.26772 R7 2.07535 -0.00002 0.00000 -0.00004 -0.00004 2.07532 A1 1.92776 -0.00007 0.00000 -0.00043 -0.00043 1.92733 A2 1.84062 -0.00001 0.00000 0.00000 0.00000 1.84062 A3 1.92022 0.00006 0.00000 0.00031 0.00031 1.92053 A4 1.93215 0.00001 0.00000 0.00014 0.00014 1.93229 A5 1.90881 -0.00001 0.00000 -0.00007 -0.00007 1.90874 A6 1.93364 0.00001 0.00000 0.00005 0.00005 1.93369 A7 2.02022 -0.00006 0.00000 -0.00016 -0.00016 2.02005 A8 2.19753 -0.00002 0.00000 -0.00005 -0.00006 2.19747 A9 1.90549 -0.00001 0.00000 -0.00003 -0.00003 1.90546 A10 2.17970 0.00007 0.00000 -0.00002 -0.00002 2.17967 D1 1.11242 -0.00001 0.00000 -0.00564 -0.00564 1.10678 D2 -3.08257 -0.00003 0.00000 -0.00569 -0.00569 -3.08826 D3 -0.99656 0.00001 0.00000 -0.00547 -0.00547 -1.00204 D4 -0.15708 0.00404 0.00000 0.00000 0.00000 -0.15708 D5 3.01605 0.00245 0.00000 0.00365 0.00365 3.01970 D6 -3.10528 -0.00183 0.00000 0.00421 0.00421 -3.10107 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.006500 0.001800 NO RMS Displacement 0.002868 0.001200 NO Predicted change in Energy=-7.526840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050817 0.001734 0.083555 2 8 0 1.372042 0.004529 0.663750 3 6 0 1.419598 -0.007219 2.002262 4 8 0 0.484255 0.132530 2.740955 5 1 0 -0.486533 0.908992 0.357194 6 1 0 0.206374 -0.043482 -0.990701 7 1 0 -0.507344 -0.867152 0.430389 8 1 0 2.462088 -0.129932 2.325096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443008 0.000000 3 C 2.356922 1.339408 0.000000 4 O 2.695692 2.262594 1.200027 0.000000 5 H 1.089377 2.089577 2.679371 2.688428 0.000000 6 H 1.086401 2.024425 3.229714 3.746125 1.790013 7 H 1.089403 2.084797 2.631231 2.705800 1.777774 8 H 3.294855 1.991569 1.098210 2.038050 3.694099 6 7 8 6 H 0.000000 7 H 1.790899 0.000000 8 H 4.011262 3.598740 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2691669 6.7950613 5.2637420 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1188990544 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.91D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000007 -0.001488 -0.000213 Rot= 0.999999 0.000770 0.000015 0.000858 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143547911 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000014439 0.002620565 0.000025047 2 8 -0.000255022 -0.005659990 -0.000041399 3 6 0.000796462 0.006501436 0.000021622 4 8 -0.000524564 -0.003460549 -0.000011139 5 1 -0.000000970 -0.000000898 0.000000004 6 1 0.000001265 -0.000001218 0.000000252 7 1 -0.000001139 -0.000000223 0.000000082 8 1 -0.000001595 0.000000877 0.000005530 ------------------------------------------------------------------- Cartesian Forces: Max 0.006501436 RMS 0.001980369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004095636 RMS 0.001070032 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 352 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.52D-07 DEPred=-7.53D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.12D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00094 0.03819 0.09859 0.10499 0.16168 Eigenvalues --- 0.16794 0.16987 0.20347 0.23985 0.27594 Eigenvalues --- 0.33640 0.34694 0.34843 0.35060 0.36694 Eigenvalues --- 0.40154 0.926171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.44138167D-04 Quartic linear search produced a step of 0.00012. Iteration 1 RMS(Cart)= 0.00025190 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72689 -0.00000 -0.00000 -0.00000 -0.00000 2.72689 R2 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R3 2.05300 -0.00000 -0.00000 -0.00000 -0.00000 2.05300 R4 2.05867 0.00000 -0.00000 0.00000 0.00000 2.05868 R5 2.53111 -0.00000 -0.00000 -0.00001 -0.00001 2.53110 R6 2.26772 -0.00000 0.00000 0.00000 0.00000 2.26772 R7 2.07532 0.00000 -0.00000 -0.00000 -0.00000 2.07531 A1 1.92733 0.00000 -0.00000 0.00001 0.00001 1.92734 A2 1.84062 -0.00000 0.00000 -0.00002 -0.00002 1.84059 A3 1.92053 0.00000 0.00000 0.00002 0.00002 1.92055 A4 1.93229 0.00000 0.00000 0.00001 0.00001 1.93230 A5 1.90874 -0.00000 -0.00000 -0.00003 -0.00003 1.90871 A6 1.93369 -0.00000 0.00000 0.00000 0.00000 1.93369 A7 2.02005 -0.00000 -0.00000 -0.00002 -0.00002 2.02003 A8 2.19747 0.00001 -0.00000 -0.00001 -0.00001 2.19747 A9 1.90546 -0.00001 -0.00000 0.00004 0.00004 1.90550 A10 2.17967 0.00006 -0.00000 -0.00003 -0.00003 2.17964 D1 1.10678 0.00000 -0.00000 0.00049 0.00049 1.10727 D2 -3.08826 0.00000 -0.00000 0.00051 0.00051 -3.08776 D3 -1.00204 0.00000 -0.00000 0.00051 0.00051 -1.00153 D4 -0.15708 0.00410 0.00000 0.00000 0.00000 -0.15708 D5 3.01970 0.00233 0.00000 0.00004 0.00004 3.01974 D6 -3.10107 -0.00203 0.00000 0.00004 0.00004 -3.10103 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000699 0.001800 YES RMS Displacement 0.000252 0.001200 YES Predicted change in Energy=-1.802009D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3394 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4277 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4595 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0385 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.712 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3626 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7921 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7406 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.906 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1748 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8861 -DE/DX = 0.0001 ! ! D1 D(5,1,2,3) 63.4137 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -176.9444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -57.4125 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -9.0 -DE/DX = 0.0041 ! ! D5 D(1,2,3,8) 173.016 -DE/DX = 0.0023 ! ! D6 D(2,3,4,8) -177.6785 -DE/DX = -0.002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399104 RMS(Int)= 0.00219282 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00219278 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219278 Iteration 1 RMS(Cart)= 0.00144881 RMS(Int)= 0.00079609 Iteration 2 RMS(Cart)= 0.00052599 RMS(Int)= 0.00088335 Iteration 3 RMS(Cart)= 0.00019097 RMS(Int)= 0.00095187 Iteration 4 RMS(Cart)= 0.00006934 RMS(Int)= 0.00098044 Iteration 5 RMS(Cart)= 0.00002517 RMS(Int)= 0.00099125 Iteration 6 RMS(Cart)= 0.00000914 RMS(Int)= 0.00099523 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099668 Iteration 8 RMS(Cart)= 0.00000120 RMS(Int)= 0.00099720 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050835 0.002411 0.083658 2 8 0 1.372172 0.001635 0.663602 3 6 0 1.419908 -0.006625 2.002129 4 8 0 0.482789 0.122020 2.740596 5 1 0 -0.482743 0.912736 0.354485 6 1 0 0.206020 -0.046890 -0.990471 7 1 0 -0.510843 -0.863050 0.433370 8 1 0 2.463158 -0.122236 2.325130 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443007 0.000000 3 C 2.356899 1.339403 0.000000 4 O 2.694478 2.262608 1.200031 0.000000 5 H 1.089378 2.089586 2.679558 2.692769 0.000000 6 H 1.086400 2.024407 3.229674 3.745129 1.790023 7 H 1.089405 2.084810 2.631020 2.698325 1.777760 8 H 3.295305 1.991549 1.098211 2.038169 3.692281 6 7 8 6 H 0.000000 7 H 1.790903 0.000000 8 H 4.011677 3.601700 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2571412 6.7998581 5.2646025 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1249458292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.90D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000216 -0.001329 -0.000707 Rot= 0.999999 -0.001281 0.000118 -0.000836 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143653312 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005028 0.002268996 0.000029882 2 8 -0.000208827 -0.004931691 0.000021653 3 6 0.000607218 0.005383591 -0.000044902 4 8 -0.000420549 -0.002940164 -0.000014606 5 1 0.000023874 0.000010961 0.000029509 6 1 0.000009193 0.000014600 -0.000001157 7 1 -0.000022443 0.000021445 -0.000012351 8 1 0.000006505 0.000172261 -0.000008029 ------------------------------------------------------------------- Cartesian Forces: Max 0.005383591 RMS 0.001679820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003597030 RMS 0.000941441 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 353 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00094 0.03820 0.09859 0.10500 0.16168 Eigenvalues --- 0.16795 0.16987 0.20348 0.23984 0.27593 Eigenvalues --- 0.33640 0.34694 0.34843 0.35060 0.36694 Eigenvalues --- 0.40156 0.926171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.48796838D-06 EMin= 9.44132369D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295842 RMS(Int)= 0.00000559 Iteration 2 RMS(Cart)= 0.00000660 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72689 -0.00003 0.00000 -0.00005 -0.00005 2.72683 R2 2.05863 0.00000 0.00000 -0.00000 -0.00000 2.05862 R3 2.05300 0.00000 0.00000 -0.00000 -0.00000 2.05300 R4 2.05868 -0.00001 0.00000 -0.00001 -0.00001 2.05866 R5 2.53110 -0.00008 0.00000 -0.00017 -0.00017 2.53094 R6 2.26773 0.00000 0.00000 0.00004 0.00004 2.26777 R7 2.07532 -0.00001 0.00000 -0.00004 -0.00004 2.07528 A1 1.92734 -0.00007 0.00000 -0.00043 -0.00043 1.92691 A2 1.84059 -0.00001 0.00000 0.00000 0.00000 1.84060 A3 1.92055 0.00006 0.00000 0.00031 0.00031 1.92087 A4 1.93230 0.00001 0.00000 0.00014 0.00014 1.93245 A5 1.90871 -0.00001 0.00000 -0.00006 -0.00006 1.90865 A6 1.93369 0.00001 0.00000 0.00003 0.00003 1.93372 A7 2.02003 -0.00005 0.00000 -0.00015 -0.00015 2.01988 A8 2.19750 -0.00002 0.00000 -0.00005 -0.00005 2.19745 A9 1.90544 -0.00001 0.00000 -0.00003 -0.00003 1.90540 A10 2.17989 0.00006 0.00000 -0.00002 -0.00002 2.17987 D1 1.10727 -0.00001 0.00000 -0.00583 -0.00584 1.10144 D2 -3.08776 -0.00003 0.00000 -0.00589 -0.00589 -3.09365 D3 -1.00153 0.00001 0.00000 -0.00569 -0.00569 -1.00722 D4 -0.13963 0.00360 0.00000 0.00000 0.00000 -0.13963 D5 3.02969 0.00220 0.00000 0.00362 0.00362 3.03331 D6 -3.10967 -0.00161 0.00000 0.00417 0.00417 -3.10549 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.006794 0.001800 NO RMS Displacement 0.002958 0.001200 NO Predicted change in Energy=-7.464270D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050848 0.001613 0.083710 2 8 0 1.372185 -0.001545 0.663575 3 6 0 1.419777 -0.007132 2.002033 4 8 0 0.482896 0.125615 2.740106 5 1 0 -0.482004 0.911396 0.357762 6 1 0 0.205964 -0.044195 -0.990582 7 1 0 -0.511456 -0.864584 0.430561 8 1 0 2.463087 -0.121168 2.325335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442978 0.000000 3 C 2.356694 1.339315 0.000000 4 O 2.694157 2.262518 1.200050 0.000000 5 H 1.089377 2.089258 2.676582 2.687759 0.000000 6 H 1.086398 2.024382 3.229622 3.744804 1.790108 7 H 1.089398 2.085002 2.633326 2.702448 1.777716 8 H 3.295279 1.991438 1.098192 2.038160 3.689322 6 7 8 6 H 0.000000 7 H 1.790915 0.000000 8 H 4.011962 3.604267 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2555386 6.8013502 5.2653048 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1298929849 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.90D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000017 -0.001524 -0.000181 Rot= 0.999999 0.000800 0.000012 0.000884 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143654058 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002627 0.002336114 0.000011060 2 8 -0.000232815 -0.005048618 -0.000013284 3 6 0.000666636 0.005803834 -0.000005485 4 8 -0.000434339 -0.003090187 0.000002778 5 1 -0.000000783 -0.000000719 -0.000000042 6 1 0.000001072 -0.000000995 0.000000083 7 1 -0.000000946 -0.000000165 0.000000010 8 1 -0.000001451 0.000000735 0.000004880 ------------------------------------------------------------------- Cartesian Forces: Max 0.005803834 RMS 0.001766203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003651374 RMS 0.000953995 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 353 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.45D-07 DEPred=-7.46D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00095 0.03787 0.09860 0.10504 0.16169 Eigenvalues --- 0.16777 0.17000 0.20349 0.23975 0.27589 Eigenvalues --- 0.33637 0.34695 0.34843 0.35060 0.36694 Eigenvalues --- 0.40139 0.926141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.54282569D-04 Quartic linear search produced a step of 0.00009. Iteration 1 RMS(Cart)= 0.00019831 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72683 -0.00000 -0.00000 -0.00000 -0.00000 2.72683 R2 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R3 2.05300 0.00000 -0.00000 -0.00000 -0.00000 2.05299 R4 2.05866 0.00000 -0.00000 0.00000 0.00000 2.05867 R5 2.53094 -0.00000 -0.00000 -0.00001 -0.00001 2.53093 R6 2.26777 -0.00000 0.00000 0.00000 0.00000 2.26777 R7 2.07528 0.00000 -0.00000 -0.00000 -0.00000 2.07528 A1 1.92691 0.00000 -0.00000 0.00001 0.00001 1.92692 A2 1.84060 -0.00000 0.00000 -0.00002 -0.00002 1.84058 A3 1.92087 0.00000 0.00000 0.00002 0.00002 1.92088 A4 1.93245 0.00000 0.00000 0.00001 0.00001 1.93246 A5 1.90865 -0.00000 -0.00000 -0.00002 -0.00002 1.90863 A6 1.93372 -0.00000 0.00000 0.00000 0.00000 1.93373 A7 2.01988 -0.00000 -0.00000 -0.00002 -0.00002 2.01986 A8 2.19745 0.00001 -0.00000 -0.00001 -0.00001 2.19744 A9 1.90540 -0.00001 -0.00000 0.00004 0.00004 1.90544 A10 2.17987 0.00005 -0.00000 -0.00003 -0.00003 2.17984 D1 1.10144 0.00000 -0.00000 0.00039 0.00039 1.10183 D2 -3.09365 0.00000 -0.00000 0.00040 0.00040 -3.09325 D3 -1.00722 0.00000 -0.00000 0.00040 0.00040 -1.00682 D4 -0.13963 0.00365 0.00000 0.00000 0.00000 -0.13963 D5 3.03331 0.00208 0.00000 0.00003 0.00003 3.03334 D6 -3.10549 -0.00181 0.00000 0.00004 0.00004 -3.10546 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000551 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-1.436637D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3393 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.4039 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4584 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0575 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7209 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3577 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7942 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7308 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9047 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1716 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.8974 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 63.1077 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -177.253 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -57.7094 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -8.0 -DE/DX = 0.0037 ! ! D5 D(1,2,3,8) 173.7958 -DE/DX = 0.0021 ! ! D6 D(2,3,4,8) -177.9317 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399082 RMS(Int)= 0.00219294 Iteration 2 RMS(Cart)= 0.00001525 RMS(Int)= 0.00219290 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219290 Iteration 1 RMS(Cart)= 0.00144890 RMS(Int)= 0.00079622 Iteration 2 RMS(Cart)= 0.00052608 RMS(Int)= 0.00088350 Iteration 3 RMS(Cart)= 0.00019102 RMS(Int)= 0.00095203 Iteration 4 RMS(Cart)= 0.00006936 RMS(Int)= 0.00098062 Iteration 5 RMS(Cart)= 0.00002519 RMS(Int)= 0.00099143 Iteration 6 RMS(Cart)= 0.00000915 RMS(Int)= 0.00099541 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099686 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099739 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099758 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050867 0.002276 0.083798 2 8 0 1.372281 -0.004481 0.663456 3 6 0 1.420055 -0.006522 2.001913 4 8 0 0.481542 0.115170 2.739825 5 1 0 -0.478207 0.915094 0.355069 6 1 0 0.205625 -0.047556 -0.990365 7 1 0 -0.514943 -0.860501 0.433464 8 1 0 2.464077 -0.113481 2.325340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442977 0.000000 3 C 2.356675 1.339311 0.000000 4 O 2.693085 2.262530 1.200054 0.000000 5 H 1.089378 2.089265 2.676728 2.692222 0.000000 6 H 1.086398 2.024368 3.229590 3.743919 1.790116 7 H 1.089400 2.085014 2.633160 2.695222 1.777705 8 H 3.295678 1.991421 1.098193 2.038265 3.687407 6 7 8 6 H 0.000000 7 H 1.790918 0.000000 8 H 4.012337 3.607187 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2449483 6.8055897 5.2660626 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1352293618 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.89D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000182 -0.001345 -0.000620 Rot= 0.999999 -0.001268 0.000108 -0.000823 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143747243 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017850 0.001982448 0.000016728 2 8 -0.000187349 -0.004314565 0.000039355 3 6 0.000491845 0.004680117 -0.000060014 4 8 -0.000338699 -0.002565833 -0.000002150 5 1 0.000024082 0.000011444 0.000028931 6 1 0.000008333 0.000014432 -0.000001010 7 1 -0.000022580 0.000020865 -0.000013955 8 1 0.000006518 0.000171092 -0.000007887 ------------------------------------------------------------------- Cartesian Forces: Max 0.004680117 RMS 0.001464331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003149317 RMS 0.000824647 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 354 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00095 0.03788 0.09860 0.10504 0.16169 Eigenvalues --- 0.16778 0.17000 0.20350 0.23975 0.27589 Eigenvalues --- 0.33637 0.34695 0.34843 0.35060 0.36694 Eigenvalues --- 0.40141 0.926141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47780961D-06 EMin= 9.54275953D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00296542 RMS(Int)= 0.00000561 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72683 -0.00003 0.00000 -0.00005 -0.00005 2.72678 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05862 R3 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 R4 2.05867 -0.00001 0.00000 -0.00001 -0.00001 2.05866 R5 2.53093 -0.00007 0.00000 -0.00015 -0.00015 2.53078 R6 2.26777 0.00000 0.00000 0.00003 0.00003 2.26781 R7 2.07528 -0.00001 0.00000 -0.00003 -0.00003 2.07525 A1 1.92692 -0.00007 0.00000 -0.00042 -0.00042 1.92650 A2 1.84058 -0.00001 0.00000 -0.00000 -0.00000 1.84058 A3 1.92088 0.00007 0.00000 0.00032 0.00032 1.92121 A4 1.93246 0.00001 0.00000 0.00014 0.00014 1.93260 A5 1.90863 -0.00000 0.00000 -0.00006 -0.00006 1.90858 A6 1.93373 0.00001 0.00000 0.00002 0.00002 1.93374 A7 2.01986 -0.00005 0.00000 -0.00013 -0.00013 2.01973 A8 2.19747 -0.00002 0.00000 -0.00004 -0.00004 2.19743 A9 1.90538 -0.00000 0.00000 -0.00002 -0.00003 1.90536 A10 2.18006 0.00005 0.00000 -0.00002 -0.00002 2.18004 D1 1.10183 -0.00001 0.00000 -0.00585 -0.00585 1.09598 D2 -3.09325 -0.00003 0.00000 -0.00591 -0.00591 -3.09916 D3 -1.00682 0.00001 0.00000 -0.00572 -0.00572 -1.01254 D4 -0.12217 0.00315 0.00000 0.00000 0.00000 -0.12217 D5 3.04329 0.00194 0.00000 0.00361 0.00361 3.04690 D6 -3.11410 -0.00139 0.00000 0.00416 0.00416 -3.10994 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.006830 0.001800 NO RMS Displacement 0.002965 0.001200 NO Predicted change in Energy=-7.410668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050874 0.001476 0.083849 2 8 0 1.372274 -0.007665 0.663442 3 6 0 1.419937 -0.007022 2.001827 4 8 0 0.481658 0.118784 2.739375 5 1 0 -0.477485 0.913744 0.358339 6 1 0 0.205595 -0.044857 -0.990475 7 1 0 -0.515574 -0.862040 0.430626 8 1 0 2.464019 -0.112421 2.325516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442951 0.000000 3 C 2.356490 1.339234 0.000000 4 O 2.692797 2.262450 1.200071 0.000000 5 H 1.089377 2.088945 2.673775 2.687238 0.000000 6 H 1.086396 2.024343 3.229540 3.743630 1.790200 7 H 1.089394 2.085217 2.635513 2.699409 1.777663 8 H 3.295651 1.991324 1.098176 2.038256 3.684460 6 7 8 6 H 0.000000 7 H 1.790921 0.000000 8 H 4.012585 3.609779 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2434973 6.8069310 5.2666936 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1396595877 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.89D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000024 -0.001524 -0.000156 Rot= 0.999999 0.000803 0.000009 0.000886 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143747983 A.U. after 7 cycles NFock= 7 Conv=0.99D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000015852 0.002048478 -0.000000590 2 8 -0.000209553 -0.004431063 0.000009444 3 6 0.000547108 0.005098523 -0.000026369 4 8 -0.000351927 -0.002715168 0.000013800 5 1 -0.000000364 -0.000000351 -0.000000106 6 1 0.000000628 -0.000000545 -0.000000179 7 1 -0.000000502 -0.000000111 -0.000000168 8 1 -0.000001242 0.000000236 0.000004167 ------------------------------------------------------------------- Cartesian Forces: Max 0.005098523 RMS 0.001550080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003203264 RMS 0.000836941 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 354 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.40D-07 DEPred=-7.41D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.03777 0.09861 0.10506 0.16170 Eigenvalues --- 0.16766 0.17006 0.20352 0.23969 0.27585 Eigenvalues --- 0.33636 0.34695 0.34843 0.35061 0.36693 Eigenvalues --- 0.40135 0.926121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.58733131D-04 Quartic linear search produced a step of 0.00019. Iteration 1 RMS(Cart)= 0.00006515 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72678 -0.00000 -0.00000 -0.00000 -0.00000 2.72678 R2 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R3 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 R4 2.05866 0.00000 -0.00000 0.00000 0.00000 2.05866 R5 2.53078 -0.00000 -0.00000 -0.00000 -0.00000 2.53078 R6 2.26781 -0.00000 0.00000 0.00000 0.00000 2.26781 R7 2.07525 0.00000 -0.00000 -0.00000 -0.00000 2.07525 A1 1.92650 0.00000 -0.00000 0.00000 0.00000 1.92650 A2 1.84058 -0.00000 -0.00000 -0.00001 -0.00001 1.84057 A3 1.92121 0.00000 0.00000 0.00001 0.00001 1.92121 A4 1.93260 0.00000 0.00000 0.00001 0.00001 1.93260 A5 1.90858 -0.00000 -0.00000 -0.00001 -0.00001 1.90857 A6 1.93374 -0.00000 0.00000 0.00000 0.00000 1.93374 A7 2.01973 -0.00000 -0.00000 -0.00001 -0.00001 2.01972 A8 2.19743 0.00000 -0.00000 -0.00001 -0.00001 2.19742 A9 1.90536 -0.00001 -0.00000 0.00003 0.00003 1.90538 A10 2.18004 0.00004 -0.00000 -0.00002 -0.00002 2.18002 D1 1.09598 0.00000 -0.00000 0.00013 0.00013 1.09610 D2 -3.09916 0.00000 -0.00000 0.00013 0.00013 -3.09903 D3 -1.01254 -0.00000 -0.00000 0.00013 0.00013 -1.01241 D4 -0.12217 0.00320 0.00000 0.00000 0.00000 -0.12217 D5 3.04690 0.00183 0.00000 0.00001 0.00001 3.04691 D6 -3.10994 -0.00159 0.00000 0.00001 0.00001 -3.10993 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000181 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-9.532422D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.443 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3392 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3803 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4572 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.077 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7297 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3533 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7953 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7221 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9035 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.169 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9074 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 62.7948 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -177.5687 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.0141 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -7.0 -DE/DX = 0.0032 ! ! D5 D(1,2,3,8) 174.5746 -DE/DX = 0.0018 ! ! D6 D(2,3,4,8) -178.1863 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399063 RMS(Int)= 0.00219305 Iteration 2 RMS(Cart)= 0.00001527 RMS(Int)= 0.00219301 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219301 Iteration 1 RMS(Cart)= 0.00144897 RMS(Int)= 0.00079633 Iteration 2 RMS(Cart)= 0.00052616 RMS(Int)= 0.00088363 Iteration 3 RMS(Cart)= 0.00019107 RMS(Int)= 0.00095218 Iteration 4 RMS(Cart)= 0.00006938 RMS(Int)= 0.00098078 Iteration 5 RMS(Cart)= 0.00002520 RMS(Int)= 0.00099159 Iteration 6 RMS(Cart)= 0.00000915 RMS(Int)= 0.00099558 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099703 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099756 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050893 0.002107 0.083921 2 8 0 1.372331 -0.010699 0.663356 3 6 0 1.420183 -0.006376 2.001726 4 8 0 0.480426 0.108523 2.739176 5 1 0 -0.473691 0.917352 0.355735 6 1 0 0.205270 -0.048097 -0.990279 7 1 0 -0.519040 -0.858032 0.433373 8 1 0 2.464925 -0.104778 2.325492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442951 0.000000 3 C 2.356481 1.339232 0.000000 4 O 2.691878 2.262462 1.200074 0.000000 5 H 1.089378 2.088948 2.673821 2.691716 0.000000 6 H 1.086396 2.024336 3.229527 3.742870 1.790204 7 H 1.089395 2.085222 2.635457 2.692562 1.777660 8 H 3.296000 1.991309 1.098177 2.038349 3.682412 6 7 8 6 H 0.000000 7 H 1.790923 0.000000 8 H 4.012928 3.612694 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2344251 6.8105641 5.2673288 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1441725430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000145 -0.001392 -0.000525 Rot= 0.999999 -0.001232 0.000098 -0.000790 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143828851 A.U. after 9 cycles NFock= 9 Conv=0.28D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027173 0.001694676 0.000006630 2 8 -0.000164088 -0.003691589 0.000051544 3 6 0.000386521 0.003967176 -0.000070184 4 8 -0.000264798 -0.002186703 0.000007307 5 1 0.000023885 0.000011579 0.000028318 6 1 0.000007878 0.000013894 -0.000000666 7 1 -0.000023108 0.000020299 -0.000015341 8 1 0.000006537 0.000170667 -0.000007608 ------------------------------------------------------------------- Cartesian Forces: Max 0.003967176 RMS 0.001246778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002698193 RMS 0.000707033 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 355 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00096 0.03778 0.09862 0.10506 0.16170 Eigenvalues --- 0.16767 0.17005 0.20352 0.23969 0.27584 Eigenvalues --- 0.33636 0.34695 0.34843 0.35061 0.36693 Eigenvalues --- 0.40137 0.926121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46978190D-06 EMin= 9.58728237D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00295152 RMS(Int)= 0.00000556 Iteration 2 RMS(Cart)= 0.00000657 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72678 -0.00002 0.00000 -0.00004 -0.00004 2.72674 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05862 R3 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05299 R4 2.05866 -0.00001 0.00000 -0.00001 -0.00001 2.05865 R5 2.53078 -0.00006 0.00000 -0.00013 -0.00013 2.53065 R6 2.26781 0.00000 0.00000 0.00003 0.00003 2.26784 R7 2.07525 -0.00001 0.00000 -0.00003 -0.00003 2.07523 A1 1.92650 -0.00007 0.00000 -0.00041 -0.00041 1.92609 A2 1.84057 -0.00001 0.00000 -0.00001 -0.00001 1.84056 A3 1.92121 0.00007 0.00000 0.00034 0.00034 1.92155 A4 1.93260 0.00001 0.00000 0.00014 0.00014 1.93274 A5 1.90857 -0.00000 0.00000 -0.00006 -0.00006 1.90851 A6 1.93374 0.00001 0.00000 0.00000 0.00000 1.93374 A7 2.01972 -0.00004 0.00000 -0.00012 -0.00012 2.01960 A8 2.19745 -0.00001 0.00000 -0.00003 -0.00004 2.19741 A9 1.90534 -0.00000 0.00000 -0.00002 -0.00002 1.90532 A10 2.18021 0.00003 0.00000 -0.00001 -0.00002 2.18020 D1 1.09610 -0.00000 0.00000 -0.00582 -0.00582 1.09029 D2 -3.09903 -0.00003 0.00000 -0.00587 -0.00587 -3.10490 D3 -1.01241 0.00001 0.00000 -0.00570 -0.00570 -1.01811 D4 -0.10472 0.00270 0.00000 0.00000 0.00000 -0.10472 D5 3.05686 0.00168 0.00000 0.00360 0.00360 3.06047 D6 -3.11856 -0.00117 0.00000 0.00415 0.00415 -3.11441 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.006798 0.001800 NO RMS Displacement 0.002952 0.001200 NO Predicted change in Energy=-7.367645D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050895 0.001311 0.083970 2 8 0 1.372303 -0.013870 0.663357 3 6 0 1.420077 -0.006876 2.001650 4 8 0 0.480549 0.112120 2.738766 5 1 0 -0.472983 0.916006 0.358976 6 1 0 0.205266 -0.045417 -0.990385 7 1 0 -0.519692 -0.859559 0.430529 8 1 0 2.464881 -0.103715 2.325638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442928 0.000000 3 C 2.356316 1.339163 0.000000 4 O 2.691621 2.262393 1.200089 0.000000 5 H 1.089377 2.088636 2.670911 2.686792 0.000000 6 H 1.086394 2.024310 3.229477 3.742614 1.790287 7 H 1.089390 2.085436 2.637839 2.696776 1.777620 8 H 3.295973 1.991225 1.098163 2.038340 3.679488 6 7 8 6 H 0.000000 7 H 1.790918 0.000000 8 H 4.013136 3.615303 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2331101 6.8117606 5.2678911 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1480998412 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.88D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000030 -0.001516 -0.000133 Rot= 0.999999 0.000799 0.000006 0.000883 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143829587 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000025539 0.001759388 -0.000009217 2 8 -0.000184666 -0.003807893 0.000026557 3 6 0.000437682 0.004384750 -0.000041894 4 8 -0.000277276 -0.002335673 0.000021663 5 1 -0.000000257 -0.000000213 -0.000000154 6 1 0.000000515 -0.000000386 -0.000000316 7 1 -0.000000364 -0.000000113 -0.000000212 8 1 -0.000001173 0.000000139 0.000003573 ------------------------------------------------------------------- Cartesian Forces: Max 0.004384750 RMS 0.001332027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002751835 RMS 0.000719010 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 355 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.36D-07 DEPred=-7.37D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.15D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00096 0.03772 0.09862 0.10507 0.16170 Eigenvalues --- 0.16757 0.17009 0.20354 0.23965 0.27580 Eigenvalues --- 0.33635 0.34695 0.34843 0.35061 0.36693 Eigenvalues --- 0.40133 0.926101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.61481730D-04 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00003075 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72674 -0.00000 -0.00000 -0.00000 -0.00000 2.72674 R2 2.05862 -0.00000 -0.00000 0.00000 0.00000 2.05862 R3 2.05299 0.00000 -0.00000 0.00000 0.00000 2.05299 R4 2.05865 0.00000 -0.00000 0.00000 0.00000 2.05865 R5 2.53065 -0.00000 -0.00000 -0.00000 -0.00000 2.53065 R6 2.26784 -0.00000 0.00000 -0.00000 -0.00000 2.26784 R7 2.07523 0.00000 -0.00000 -0.00000 -0.00000 2.07523 A1 1.92609 0.00000 -0.00000 0.00000 0.00000 1.92609 A2 1.84056 -0.00000 -0.00000 -0.00000 -0.00000 1.84056 A3 1.92155 0.00000 0.00000 0.00000 0.00000 1.92155 A4 1.93274 0.00000 0.00000 0.00000 0.00000 1.93274 A5 1.90851 -0.00000 -0.00000 -0.00000 -0.00000 1.90851 A6 1.93374 -0.00000 0.00000 -0.00000 -0.00000 1.93374 A7 2.01960 -0.00000 -0.00000 -0.00001 -0.00001 2.01960 A8 2.19741 0.00000 -0.00000 -0.00001 -0.00001 2.19741 A9 1.90532 -0.00000 -0.00000 0.00002 0.00002 1.90534 A10 2.18020 0.00003 -0.00000 -0.00002 -0.00002 2.18018 D1 1.09029 0.00000 -0.00000 0.00006 0.00006 1.09034 D2 -3.10490 0.00000 -0.00000 0.00006 0.00006 -3.10484 D3 -1.01811 -0.00000 -0.00000 0.00006 0.00006 -1.01805 D4 -0.10472 0.00275 0.00000 0.00000 0.00000 -0.10472 D5 3.06047 0.00157 0.00000 0.00000 0.00001 3.06047 D6 -3.11441 -0.00136 0.00000 0.00000 0.00001 -3.11441 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000084 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-7.760152D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3392 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3569 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4564 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.0967 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7379 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3496 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7954 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7147 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9025 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1666 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.916 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 62.4688 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -177.8978 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.3332 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -6.0 -DE/DX = 0.0028 ! ! D5 D(1,2,3,8) 175.3519 -DE/DX = 0.0016 ! ! D6 D(2,3,4,8) -178.4426 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399047 RMS(Int)= 0.00219314 Iteration 2 RMS(Cart)= 0.00001528 RMS(Int)= 0.00219310 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219310 Iteration 1 RMS(Cart)= 0.00144904 RMS(Int)= 0.00079642 Iteration 2 RMS(Cart)= 0.00052623 RMS(Int)= 0.00088373 Iteration 3 RMS(Cart)= 0.00019111 RMS(Int)= 0.00095230 Iteration 4 RMS(Cart)= 0.00006940 RMS(Int)= 0.00098091 Iteration 5 RMS(Cart)= 0.00002520 RMS(Int)= 0.00099173 Iteration 6 RMS(Cart)= 0.00000915 RMS(Int)= 0.00099571 Iteration 7 RMS(Cart)= 0.00000332 RMS(Int)= 0.00099717 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099770 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050915 0.001933 0.084027 2 8 0 1.372325 -0.016930 0.663301 3 6 0 1.420292 -0.006218 2.001561 4 8 0 0.479426 0.101899 2.738650 5 1 0 -0.469183 0.919578 0.356370 6 1 0 0.204960 -0.048626 -0.990201 7 1 0 -0.523149 -0.855559 0.433213 8 1 0 2.465711 -0.096077 2.325580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442927 0.000000 3 C 2.356310 1.339162 0.000000 4 O 2.690843 2.262402 1.200092 0.000000 5 H 1.089378 2.088638 2.670930 2.691415 0.000000 6 H 1.086394 2.024306 3.229469 3.741967 1.790291 7 H 1.089391 2.085440 2.637813 2.690152 1.777619 8 H 3.296272 1.991213 1.098164 2.038418 3.677356 6 7 8 6 H 0.000000 7 H 1.790919 0.000000 8 H 4.013434 3.618169 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2254520 6.8148353 5.2684261 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1519078557 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000111 -0.001400 -0.000437 Rot= 0.999999 -0.001224 0.000089 -0.000781 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143898051 A.U. after 8 cycles NFock= 8 Conv=0.10D-07 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032296 0.001403918 -0.000001157 2 8 -0.000139639 -0.003064105 0.000058125 3 6 0.000291670 0.003248831 -0.000072988 4 8 -0.000198755 -0.001804102 0.000013436 5 1 0.000024082 0.000012113 0.000027606 6 1 0.000006931 0.000013785 -0.000000609 7 1 -0.000023202 0.000019731 -0.000016849 8 1 0.000006616 0.000169828 -0.000007564 ------------------------------------------------------------------- Cartesian Forces: Max 0.003248831 RMS 0.001027848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002244189 RMS 0.000588751 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 356 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00096 0.03773 0.09863 0.10508 0.16170 Eigenvalues --- 0.16757 0.17009 0.20354 0.23964 0.27580 Eigenvalues --- 0.33635 0.34695 0.34843 0.35061 0.36693 Eigenvalues --- 0.40135 0.926101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46270839D-06 EMin= 9.61479264D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00307117 RMS(Int)= 0.00000594 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00000072 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000072 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72674 -0.00002 0.00000 -0.00004 -0.00004 2.72670 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05862 R3 2.05299 0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05865 -0.00001 0.00000 -0.00001 -0.00001 2.05864 R5 2.53065 -0.00005 0.00000 -0.00011 -0.00011 2.53054 R6 2.26784 0.00000 0.00000 0.00002 0.00002 2.26787 R7 2.07523 -0.00001 0.00000 -0.00002 -0.00002 2.07520 A1 1.92609 -0.00007 0.00000 -0.00041 -0.00041 1.92568 A2 1.84056 -0.00001 0.00000 0.00000 0.00000 1.84056 A3 1.92155 0.00007 0.00000 0.00034 0.00034 1.92189 A4 1.93275 0.00001 0.00000 0.00013 0.00013 1.93287 A5 1.90851 -0.00000 0.00000 -0.00004 -0.00004 1.90847 A6 1.93374 0.00000 0.00000 -0.00002 -0.00002 1.93373 A7 2.01960 -0.00004 0.00000 -0.00009 -0.00009 2.01950 A8 2.19743 -0.00001 0.00000 -0.00003 -0.00003 2.19740 A9 1.90530 -0.00000 0.00000 -0.00002 -0.00002 1.90528 A10 2.18034 0.00002 0.00000 -0.00001 -0.00001 2.18033 D1 1.09034 -0.00000 0.00000 -0.00607 -0.00607 1.08427 D2 -3.10484 -0.00003 0.00000 -0.00614 -0.00614 -3.11098 D3 -1.01805 0.00000 0.00000 -0.00598 -0.00598 -1.02402 D4 -0.08727 0.00224 0.00000 0.00000 0.00000 -0.08727 D5 3.07043 0.00142 0.00000 0.00357 0.00357 3.07400 D6 -3.12304 -0.00095 0.00000 0.00412 0.00412 -3.11893 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.007177 0.001800 NO RMS Displacement 0.003071 0.001200 NO Predicted change in Energy=-7.329114D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050908 0.001105 0.084072 2 8 0 1.372269 -0.020197 0.663324 3 6 0 1.420199 -0.006682 2.001503 4 8 0 0.479575 0.105697 2.738283 5 1 0 -0.468503 0.918152 0.359716 6 1 0 0.204980 -0.045827 -0.990316 7 1 0 -0.523806 -0.857177 0.430219 8 1 0 2.465675 -0.095072 2.325699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442908 0.000000 3 C 2.356176 1.339106 0.000000 4 O 2.690638 2.262346 1.200103 0.000000 5 H 1.089377 2.088330 2.667955 2.686358 0.000000 6 H 1.086392 2.024289 3.229438 3.741766 1.790369 7 H 1.089387 2.085659 2.640347 2.694635 1.777590 8 H 3.296247 1.991139 1.098151 2.038413 3.674386 6 7 8 6 H 0.000000 7 H 1.790904 0.000000 8 H 4.013617 3.620863 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2244514 6.8157956 5.2688796 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1551207244 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000043 -0.001564 -0.000095 Rot= 0.999999 0.000838 0.000002 0.000916 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143898783 A.U. after 7 cycles NFock= 7 Conv=0.95D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031909 0.001470506 -0.000014129 2 8 -0.000157619 -0.003179655 0.000037374 3 6 0.000338462 0.003661715 -0.000053407 4 8 -0.000211164 -0.001951766 0.000026702 5 1 -0.000000916 -0.000000852 -0.000000153 6 1 0.000001266 -0.000001011 0.000000117 7 1 -0.000000952 -0.000000022 0.000000056 8 1 -0.000000986 0.000001086 0.000003441 ------------------------------------------------------------------- Cartesian Forces: Max 0.003661715 RMS 0.001112061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002297547 RMS 0.000600327 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 356 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.32D-07 DEPred=-7.33D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.18D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00097 0.03727 0.09864 0.10511 0.16172 Eigenvalues --- 0.16738 0.17026 0.20359 0.23959 0.27577 Eigenvalues --- 0.33633 0.34696 0.34843 0.35061 0.36693 Eigenvalues --- 0.40119 0.926081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 9.74560908D-04 Quartic linear search produced a step of -0.00005. Iteration 1 RMS(Cart)= 0.00025748 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72670 -0.00000 0.00000 -0.00000 -0.00000 2.72670 R2 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05863 R3 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R5 2.53054 -0.00000 0.00000 -0.00001 -0.00001 2.53053 R6 2.26787 -0.00000 -0.00000 0.00000 0.00000 2.26787 R7 2.07520 0.00000 0.00000 -0.00000 -0.00000 2.07520 A1 1.92568 0.00000 0.00000 0.00001 0.00001 1.92569 A2 1.84056 -0.00000 -0.00000 -0.00002 -0.00002 1.84053 A3 1.92189 0.00000 -0.00000 0.00002 0.00002 1.92191 A4 1.93287 0.00000 -0.00000 0.00001 0.00001 1.93289 A5 1.90847 -0.00000 0.00000 -0.00003 -0.00003 1.90844 A6 1.93373 -0.00000 0.00000 0.00001 0.00001 1.93373 A7 2.01950 -0.00000 0.00000 -0.00002 -0.00002 2.01948 A8 2.19740 0.00000 0.00000 -0.00001 -0.00001 2.19739 A9 1.90528 -0.00000 0.00000 0.00003 0.00003 1.90531 A10 2.18033 0.00002 0.00000 -0.00002 -0.00002 2.18031 D1 1.08427 0.00000 0.00000 0.00050 0.00050 1.08478 D2 -3.11098 0.00000 0.00000 0.00051 0.00051 -3.11046 D3 -1.02402 0.00000 0.00000 0.00052 0.00052 -1.02351 D4 -0.08727 0.00230 -0.00000 0.00000 0.00000 -0.08727 D5 3.07400 0.00131 -0.00000 0.00005 0.00005 3.07405 D6 -3.11893 -0.00114 -0.00000 0.00005 0.00005 -3.11887 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000717 0.001800 YES RMS Displacement 0.000258 0.001200 YES Predicted change in Energy=-1.216904D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0982 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3334 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4561 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1163 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7456 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3471 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7945 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7089 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9018 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1644 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9235 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 62.1242 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -178.2459 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.6723 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -5.0 -DE/DX = 0.0023 ! ! D5 D(1,2,3,8) 176.1272 -DE/DX = 0.0013 ! ! D6 D(2,3,4,8) -178.7014 -DE/DX = -0.0011 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399034 RMS(Int)= 0.00219321 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219318 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219318 Iteration 1 RMS(Cart)= 0.00144910 RMS(Int)= 0.00079650 Iteration 2 RMS(Cart)= 0.00052628 RMS(Int)= 0.00088382 Iteration 3 RMS(Cart)= 0.00019114 RMS(Int)= 0.00095240 Iteration 4 RMS(Cart)= 0.00006942 RMS(Int)= 0.00098101 Iteration 5 RMS(Cart)= 0.00002521 RMS(Int)= 0.00099184 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099582 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099728 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099781 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050935 0.001782 0.084120 2 8 0 1.372272 -0.023092 0.663285 3 6 0 1.420381 -0.006080 2.001413 4 8 0 0.478525 0.095131 2.738245 5 1 0 -0.464674 0.921837 0.356869 6 1 0 0.204698 -0.049247 -0.990124 7 1 0 -0.527280 -0.853000 0.433092 8 1 0 2.466439 -0.087331 2.325601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442907 0.000000 3 C 2.356153 1.339101 0.000000 4 O 2.689967 2.262348 1.200107 0.000000 5 H 1.089378 2.088337 2.668143 2.691471 0.000000 6 H 1.086392 2.024271 3.229403 3.741198 1.790378 7 H 1.089388 2.085673 2.640130 2.687811 1.777575 8 H 3.296489 1.991137 1.098152 2.038473 3.672295 6 7 8 6 H 0.000000 7 H 1.790909 0.000000 8 H 4.013846 3.623561 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2179046 6.8184584 5.2693798 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1585639772 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.87D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000087 -0.001310 -0.000372 Rot= 0.999999 -0.001291 0.000082 -0.000837 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143954769 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000032567 0.001108682 -0.000007469 2 8 -0.000114806 -0.002433436 0.000059261 3 6 0.000207566 0.002529030 -0.000066300 4 8 -0.000140205 -0.001419272 0.000015959 5 1 0.000025519 0.000013649 0.000026673 6 1 0.000004636 0.000014899 -0.000001261 7 1 -0.000022041 0.000019023 -0.000018806 8 1 0.000006762 0.000167425 -0.000008057 ------------------------------------------------------------------- Cartesian Forces: Max 0.002529030 RMS 0.000808225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001787729 RMS 0.000469957 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 357 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00097 0.03728 0.09864 0.10511 0.16172 Eigenvalues --- 0.16739 0.17025 0.20359 0.23958 0.27576 Eigenvalues --- 0.33633 0.34696 0.34843 0.35061 0.36693 Eigenvalues --- 0.40121 0.926081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45918512D-06 EMin= 9.74558333D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00334685 RMS(Int)= 0.00000689 Iteration 2 RMS(Cart)= 0.00000818 RMS(Int)= 0.00000069 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000069 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72670 -0.00002 0.00000 -0.00003 -0.00003 2.72667 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05862 R3 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05865 -0.00001 0.00000 -0.00001 -0.00001 2.05864 R5 2.53053 -0.00004 0.00000 -0.00008 -0.00008 2.53045 R6 2.26787 -0.00000 0.00000 0.00001 0.00001 2.26789 R7 2.07521 -0.00001 0.00000 -0.00002 -0.00002 2.07519 A1 1.92569 -0.00008 0.00000 -0.00042 -0.00042 1.92528 A2 1.84053 -0.00000 0.00000 0.00002 0.00002 1.84055 A3 1.92191 0.00007 0.00000 0.00033 0.00033 1.92224 A4 1.93289 0.00001 0.00000 0.00011 0.00011 1.93300 A5 1.90844 -0.00000 0.00000 -0.00001 -0.00001 1.90843 A6 1.93373 0.00000 0.00000 -0.00004 -0.00004 1.93370 A7 2.01948 -0.00003 0.00000 -0.00006 -0.00006 2.01942 A8 2.19741 -0.00001 0.00000 -0.00001 -0.00001 2.19739 A9 1.90528 -0.00000 0.00000 -0.00003 -0.00003 1.90524 A10 2.18043 0.00002 0.00000 0.00001 0.00000 2.18043 D1 1.08478 -0.00000 0.00000 -0.00666 -0.00666 1.07812 D2 -3.11046 -0.00004 0.00000 -0.00673 -0.00673 -3.11720 D3 -1.02351 0.00000 0.00000 -0.00660 -0.00660 -1.03010 D4 -0.06981 0.00179 0.00000 0.00000 0.00000 -0.06981 D5 3.08400 0.00116 0.00000 0.00351 0.00351 3.08751 D6 -3.12751 -0.00072 0.00000 0.00404 0.00404 -3.12347 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.008025 0.001800 NO RMS Displacement 0.003347 0.001200 NO Predicted change in Energy=-7.308186D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050914 0.000882 0.084156 2 8 0 1.372174 -0.026576 0.663340 3 6 0 1.420303 -0.006463 2.001383 4 8 0 0.478723 0.099378 2.737929 5 1 0 -0.464040 0.920237 0.360471 6 1 0 0.204740 -0.046175 -0.990260 7 1 0 -0.527926 -0.854828 0.429787 8 1 0 2.466409 -0.086455 2.325694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442891 0.000000 3 C 2.356064 1.339059 0.000000 4 O 2.689839 2.262309 1.200115 0.000000 5 H 1.089377 2.088029 2.664978 2.686060 0.000000 6 H 1.086391 2.024273 3.229411 3.741075 1.790445 7 H 1.089384 2.085888 2.642959 2.692836 1.777567 8 H 3.296473 1.991069 1.098141 2.038472 3.669204 6 7 8 6 H 0.000000 7 H 1.790881 0.000000 8 H 4.014015 3.626417 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2174186 6.8190812 5.2696802 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1608292519 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000064 -0.001676 -0.000041 Rot= 0.999999 0.000925 -0.000004 0.000990 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143955498 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034449 0.001180310 -0.000015976 2 8 -0.000128690 -0.002547420 0.000042187 3 6 0.000249634 0.002932598 -0.000058598 4 8 -0.000153080 -0.001564581 0.000028234 5 1 -0.000001772 -0.000001511 -0.000000067 6 1 0.000002143 -0.000001788 0.000000510 7 1 -0.000001791 0.000000100 0.000000389 8 1 -0.000000892 0.000002292 0.000003321 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932598 RMS 0.000890700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001840893 RMS 0.000481020 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 357 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.29D-07 DEPred=-7.31D-07 R= 9.98D-01 Trust test= 9.98D-01 RLast= 1.27D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.03626 0.09866 0.10518 0.16178 Eigenvalues --- 0.16709 0.17059 0.20369 0.23955 0.27575 Eigenvalues --- 0.33631 0.34696 0.34844 0.35062 0.36693 Eigenvalues --- 0.40096 0.926061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.00369812D-03 Quartic linear search produced a step of -0.00182. Iteration 1 RMS(Cart)= 0.00053190 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72667 -0.00000 0.00000 -0.00000 -0.00000 2.72667 R2 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05863 R3 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05864 0.00000 0.00000 0.00000 0.00000 2.05864 R5 2.53045 -0.00000 0.00000 -0.00002 -0.00002 2.53044 R6 2.26789 -0.00000 -0.00000 0.00000 0.00000 2.26789 R7 2.07519 0.00000 0.00000 -0.00000 -0.00000 2.07519 A1 1.92528 0.00000 0.00000 0.00002 0.00002 1.92529 A2 1.84055 -0.00000 -0.00000 -0.00004 -0.00004 1.84051 A3 1.92224 0.00000 -0.00000 0.00004 0.00004 1.92228 A4 1.93300 0.00000 -0.00000 0.00003 0.00003 1.93303 A5 1.90843 -0.00000 0.00000 -0.00005 -0.00005 1.90838 A6 1.93370 -0.00000 0.00000 0.00001 0.00001 1.93371 A7 2.01942 -0.00001 0.00000 -0.00005 -0.00005 2.01937 A8 2.19739 -0.00000 0.00000 -0.00002 -0.00002 2.19737 A9 1.90524 0.00000 0.00000 0.00004 0.00004 1.90529 A10 2.18043 0.00001 -0.00000 -0.00003 -0.00003 2.18041 D1 1.07812 0.00000 0.00001 0.00103 0.00104 1.07916 D2 -3.11720 0.00000 0.00001 0.00105 0.00106 -3.11614 D3 -1.03010 0.00000 0.00001 0.00106 0.00107 -1.02903 D4 -0.06981 0.00184 -0.00000 0.00000 0.00000 -0.06981 D5 3.08751 0.00105 -0.00001 0.00012 0.00011 3.08762 D6 -3.12347 -0.00091 -0.00001 0.00013 0.00013 -3.12334 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001483 0.001800 YES RMS Displacement 0.000532 0.001200 YES Predicted change in Energy=-2.719974D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3391 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.3102 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.456 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1362 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7527 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3453 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7926 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7043 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9012 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1625 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9297 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 61.7715 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -178.6023 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.0205 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -4.0 -DE/DX = 0.0018 ! ! D5 D(1,2,3,8) 176.9014 -DE/DX = 0.0011 ! ! D6 D(2,3,4,8) -178.9615 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399025 RMS(Int)= 0.00219327 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219323 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219323 Iteration 1 RMS(Cart)= 0.00144914 RMS(Int)= 0.00079655 Iteration 2 RMS(Cart)= 0.00052632 RMS(Int)= 0.00088388 Iteration 3 RMS(Cart)= 0.00019116 RMS(Int)= 0.00095247 Iteration 4 RMS(Cart)= 0.00006943 RMS(Int)= 0.00098109 Iteration 5 RMS(Cart)= 0.00002522 RMS(Int)= 0.00099192 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099590 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099736 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099789 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050951 0.001624 0.084197 2 8 0 1.372163 -0.029276 0.663314 3 6 0 1.420450 -0.005932 2.001289 4 8 0 0.477741 0.088398 2.737964 5 1 0 -0.460173 0.924060 0.357345 6 1 0 0.204481 -0.049848 -0.990058 7 1 0 -0.531422 -0.850441 0.432891 8 1 0 2.467106 -0.078584 2.325558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442890 0.000000 3 C 2.356019 1.339050 0.000000 4 O 2.689267 2.262302 1.200121 0.000000 5 H 1.089379 2.088043 2.665367 2.691721 0.000000 6 H 1.086390 2.024239 3.229344 3.740578 1.790462 7 H 1.089386 2.085916 2.642513 2.685738 1.777537 8 H 3.296656 1.991077 1.098142 2.038513 3.667168 6 7 8 6 H 0.000000 7 H 1.790890 0.000000 8 H 4.014176 3.628929 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2119155 6.8213617 5.2701592 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1639763114 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000067 -0.001204 -0.000311 Rot= 0.999999 -0.001371 0.000076 -0.000904 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143998946 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000028628 0.000811891 -0.000011247 2 8 -0.000088801 -0.001800123 0.000054404 3 6 0.000134126 0.001806343 -0.000052433 4 8 -0.000089674 -0.001032298 0.000015138 5 1 0.000027177 0.000015376 0.000025544 6 1 0.000002055 0.000016260 -0.000002012 7 1 -0.000020467 0.000018184 -0.000020770 8 1 0.000006956 0.000164368 -0.000008623 ------------------------------------------------------------------- Cartesian Forces: Max 0.001806343 RMS 0.000588046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329427 RMS 0.000351010 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 358 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00100 0.03626 0.09866 0.10518 0.16178 Eigenvalues --- 0.16709 0.17059 0.20369 0.23955 0.27574 Eigenvalues --- 0.33631 0.34696 0.34844 0.35062 0.36693 Eigenvalues --- 0.40098 0.926061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45127281D-06 EMin= 1.00369335D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00341768 RMS(Int)= 0.00000713 Iteration 2 RMS(Cart)= 0.00000848 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72667 -0.00001 0.00000 -0.00002 -0.00002 2.72664 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05862 R3 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05864 -0.00001 0.00000 -0.00001 -0.00001 2.05863 R5 2.53044 -0.00003 0.00000 -0.00006 -0.00006 2.53038 R6 2.26790 -0.00000 0.00000 0.00001 0.00001 2.26791 R7 2.07519 -0.00001 0.00000 -0.00002 -0.00002 2.07517 A1 1.92529 -0.00008 0.00000 -0.00041 -0.00041 1.92488 A2 1.84051 0.00000 0.00000 0.00003 0.00003 1.84054 A3 1.92228 0.00007 0.00000 0.00033 0.00033 1.92261 A4 1.93303 0.00001 0.00000 0.00010 0.00010 1.93313 A5 1.90838 0.00000 0.00000 0.00001 0.00001 1.90839 A6 1.93371 0.00000 0.00000 -0.00005 -0.00005 1.93366 A7 2.01937 -0.00001 0.00000 -0.00003 -0.00003 2.01934 A8 2.19739 -0.00001 0.00000 -0.00000 -0.00001 2.19738 A9 1.90527 -0.00000 0.00000 -0.00003 -0.00004 1.90523 A10 2.18050 0.00001 0.00000 0.00001 0.00001 2.18051 D1 1.07916 -0.00000 0.00000 -0.00680 -0.00680 1.07235 D2 -3.11614 -0.00004 0.00000 -0.00689 -0.00689 -3.12303 D3 -1.02903 0.00000 0.00000 -0.00676 -0.00676 -1.03580 D4 -0.05236 0.00133 0.00000 0.00000 0.00000 -0.05236 D5 3.09758 0.00090 0.00000 0.00348 0.00348 3.10105 D6 -3.13198 -0.00050 0.00000 0.00401 0.00401 -3.12797 Item Value Threshold Converged? Maximum Force 0.000160 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.008252 0.001800 NO RMS Displacement 0.003418 0.001200 NO Predicted change in Energy=-7.265566D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050921 0.000705 0.084229 2 8 0 1.372036 -0.032810 0.663392 3 6 0 1.420385 -0.006289 2.001276 4 8 0 0.477957 0.092765 2.737698 5 1 0 -0.459567 0.922412 0.360997 6 1 0 0.204550 -0.046707 -0.990198 7 1 0 -0.532077 -0.852324 0.429490 8 1 0 2.467092 -0.077751 2.325617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442878 0.000000 3 C 2.355961 1.339020 0.000000 4 O 2.689188 2.262275 1.200125 0.000000 5 H 1.089377 2.087741 2.662184 2.686257 0.000000 6 H 1.086390 2.024247 3.229366 3.740510 1.790523 7 H 1.089382 2.086135 2.645448 2.690945 1.777537 8 H 3.296643 1.991019 1.098134 2.038515 3.664068 6 7 8 6 H 0.000000 7 H 1.790853 0.000000 8 H 4.014311 3.631842 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2117189 6.8217578 5.2703548 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1655458707 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000076 -0.001702 -0.000004 Rot= 0.999999 0.000948 -0.000007 0.001009 Ang= 0.16 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.143999672 A.U. after 7 cycles NFock= 7 Conv=0.78D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000031678 0.000884426 -0.000016834 2 8 -0.000099877 -0.001913266 0.000041525 3 6 0.000171749 0.002205577 -0.000052451 4 8 -0.000102312 -0.001176394 0.000025784 5 1 -0.000000789 -0.000000609 -0.000000184 6 1 0.000001078 -0.000000742 -0.000000125 7 1 -0.000000794 0.000000038 -0.000000027 8 1 -0.000000733 0.000000970 0.000002312 ------------------------------------------------------------------- Cartesian Forces: Max 0.002205577 RMS 0.000669192 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001382317 RMS 0.000361198 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 358 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.26D-07 DEPred=-7.27D-07 R= 9.99D-01 Trust test= 9.99D-01 RLast= 1.30D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.03585 0.09867 0.10520 0.16179 Eigenvalues --- 0.16694 0.17074 0.20376 0.23956 0.27572 Eigenvalues --- 0.33630 0.34696 0.34845 0.35062 0.36693 Eigenvalues --- 0.40089 0.926041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 1.01599780D-03 Quartic linear search produced a step of -0.00055. Iteration 1 RMS(Cart)= 0.00020187 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72664 -0.00000 0.00000 -0.00000 -0.00000 2.72664 R2 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05863 R3 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R5 2.53038 -0.00000 0.00000 -0.00001 -0.00001 2.53037 R6 2.26791 -0.00000 -0.00000 0.00000 0.00000 2.26791 R7 2.07517 0.00000 0.00000 -0.00000 -0.00000 2.07517 A1 1.92488 0.00000 0.00000 0.00001 0.00001 1.92489 A2 1.84054 -0.00000 -0.00000 -0.00002 -0.00002 1.84052 A3 1.92261 0.00000 -0.00000 0.00002 0.00002 1.92262 A4 1.93313 0.00000 -0.00000 0.00001 0.00001 1.93314 A5 1.90839 -0.00000 -0.00000 -0.00002 -0.00002 1.90837 A6 1.93366 -0.00000 0.00000 0.00000 0.00000 1.93366 A7 2.01934 -0.00000 0.00000 -0.00002 -0.00002 2.01932 A8 2.19738 -0.00000 0.00000 -0.00001 -0.00001 2.19737 A9 1.90523 0.00000 0.00000 0.00002 0.00002 1.90525 A10 2.18051 0.00001 -0.00000 -0.00001 -0.00001 2.18050 D1 1.07235 0.00000 0.00000 0.00039 0.00039 1.07275 D2 -3.12303 0.00000 0.00000 0.00040 0.00040 -3.12263 D3 -1.03580 0.00000 0.00000 0.00040 0.00040 -1.03539 D4 -0.05236 0.00138 -0.00000 0.00000 0.00000 -0.05236 D5 3.10105 0.00079 -0.00000 0.00005 0.00005 3.10110 D6 -3.12797 -0.00068 -0.00000 0.00005 0.00005 -3.12792 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000563 0.001800 YES RMS Displacement 0.000202 0.001200 YES Predicted change in Energy=-7.336307D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2877 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4551 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1573 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.76 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3427 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7903 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6997 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9006 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1616 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.934 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 61.4412 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -178.9364 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.3467 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -3.0 -DE/DX = 0.0014 ! ! D5 D(1,2,3,8) 177.6773 -DE/DX = 0.0008 ! ! D6 D(2,3,4,8) -179.2196 -DE/DX = -0.0007 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399014 RMS(Int)= 0.00219332 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219328 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219328 Iteration 1 RMS(Cart)= 0.00144918 RMS(Int)= 0.00079660 Iteration 2 RMS(Cart)= 0.00052636 RMS(Int)= 0.00088394 Iteration 3 RMS(Cart)= 0.00019118 RMS(Int)= 0.00095254 Iteration 4 RMS(Cart)= 0.00006944 RMS(Int)= 0.00098116 Iteration 5 RMS(Cart)= 0.00002522 RMS(Int)= 0.00099199 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099597 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099743 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099796 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050953 0.001367 0.084248 2 8 0 1.371970 -0.035746 0.663412 3 6 0 1.420504 -0.005670 2.001209 4 8 0 0.477119 0.082265 2.737825 5 1 0 -0.455726 0.926033 0.358138 6 1 0 0.204307 -0.050079 -0.990032 7 1 0 -0.535533 -0.848153 0.432249 8 1 0 2.467703 -0.070017 2.325452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442877 0.000000 3 C 2.355941 1.339015 0.000000 4 O 2.688798 2.262273 1.200129 0.000000 5 H 1.089379 2.087747 2.662328 2.691665 0.000000 6 H 1.086390 2.024233 3.229339 3.740169 1.790531 7 H 1.089383 2.086148 2.645278 2.684554 1.777526 8 H 3.296782 1.991025 1.098135 2.038545 3.661814 6 7 8 6 H 0.000000 7 H 1.790857 0.000000 8 H 4.014448 3.634439 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2079430 6.8233088 5.2706618 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1675955635 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000020 -0.001323 -0.000197 Rot= 0.999999 -0.001277 0.000064 -0.000823 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144030534 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000022756 0.000521449 -0.000008645 2 8 -0.000057987 -0.001162410 0.000042081 3 6 0.000070029 0.001067542 -0.000039150 4 8 -0.000048681 -0.000640003 0.000011461 5 1 0.000025920 0.000014533 0.000024773 6 1 0.000002613 0.000014791 -0.000001055 7 1 -0.000021958 0.000017824 -0.000021524 8 1 0.000007308 0.000166273 -0.000007942 ------------------------------------------------------------------- Cartesian Forces: Max 0.001162410 RMS 0.000366161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000869497 RMS 0.000232741 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 359 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00102 0.03586 0.09867 0.10520 0.16179 Eigenvalues --- 0.16694 0.17074 0.20375 0.23955 0.27571 Eigenvalues --- 0.33630 0.34696 0.34845 0.35062 0.36693 Eigenvalues --- 0.40091 0.926041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.45078986D-06 EMin= 1.01599654D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00289019 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000634 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72664 -0.00001 0.00000 -0.00002 -0.00002 2.72663 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05863 R3 2.05298 0.00000 0.00000 -0.00001 -0.00001 2.05297 R4 2.05864 -0.00001 0.00000 -0.00000 -0.00000 2.05863 R5 2.53037 -0.00002 0.00000 -0.00006 -0.00006 2.53032 R6 2.26792 -0.00000 0.00000 0.00001 0.00001 2.26793 R7 2.07517 -0.00000 0.00000 -0.00001 -0.00001 2.07516 A1 1.92489 -0.00008 0.00000 -0.00039 -0.00039 1.92450 A2 1.84052 -0.00000 0.00000 -0.00002 -0.00002 1.84050 A3 1.92262 0.00007 0.00000 0.00038 0.00038 1.92300 A4 1.93314 0.00001 0.00000 0.00012 0.00012 1.93326 A5 1.90837 -0.00000 0.00000 -0.00004 -0.00004 1.90832 A6 1.93366 -0.00000 0.00000 -0.00005 -0.00005 1.93361 A7 2.01932 -0.00001 0.00000 -0.00006 -0.00006 2.01926 A8 2.19738 -0.00000 0.00000 -0.00001 -0.00001 2.19737 A9 1.90524 -0.00000 0.00000 -0.00000 -0.00000 1.90524 A10 2.18056 0.00001 0.00000 -0.00000 -0.00001 2.18055 D1 1.07275 -0.00000 0.00000 -0.00566 -0.00566 1.06708 D2 -3.12263 -0.00004 0.00000 -0.00573 -0.00573 -3.12836 D3 -1.03539 0.00000 0.00000 -0.00560 -0.00560 -1.04099 D4 -0.03491 0.00087 0.00000 0.00000 0.00000 -0.03491 D5 3.11105 0.00064 0.00000 0.00361 0.00361 3.11466 D6 -3.13656 -0.00027 0.00000 0.00416 0.00416 -3.13240 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.006632 0.001800 NO RMS Displacement 0.002890 0.001200 NO Predicted change in Energy=-7.260417D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050932 0.000588 0.084290 2 8 0 1.371862 -0.038866 0.663475 3 6 0 1.420446 -0.006183 2.001179 4 8 0 0.477272 0.085775 2.737583 5 1 0 -0.455072 0.924710 0.361247 6 1 0 0.204406 -0.047473 -0.990127 7 1 0 -0.536268 -0.849624 0.429380 8 1 0 2.467720 -0.068926 2.325473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442868 0.000000 3 C 2.355860 1.338986 0.000000 4 O 2.688677 2.262245 1.200135 0.000000 5 H 1.089379 2.087465 2.659606 2.687015 0.000000 6 H 1.086387 2.024210 3.229299 3.740058 1.790604 7 H 1.089381 2.086406 2.647768 2.688872 1.777497 8 H 3.296756 1.990992 1.098129 2.038541 3.658990 6 7 8 6 H 0.000000 7 H 1.790822 0.000000 8 H 4.014506 3.637115 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2072560 6.8238698 5.2709243 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1693769904 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000057 -0.001484 -0.000030 Rot= 0.999999 0.000780 -0.000004 0.000867 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144031256 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023144 0.000582412 -0.000017619 2 8 -0.000072164 -0.001278826 0.000035488 3 6 0.000105290 0.001485475 -0.000033684 4 8 -0.000058516 -0.000788900 0.000019462 5 1 0.000002509 0.000002293 -0.000000702 6 1 -0.000002435 0.000002519 -0.000001976 7 1 0.000002777 -0.000000537 -0.000001335 8 1 -0.000000604 -0.000004436 0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001485475 RMS 0.000448469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922494 RMS 0.000241066 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 359 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.22D-07 DEPred=-7.26D-07 R= 9.95D-01 Trust test= 9.95D-01 RLast= 1.13D-02 DXMaxT set to 5.05D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00098 0.03762 0.09865 0.10510 0.16170 Eigenvalues --- 0.16725 0.17028 0.20365 0.23956 0.27568 Eigenvalues --- 0.33632 0.34696 0.34843 0.35061 0.36693 Eigenvalues --- 0.40115 0.926031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.11701914D-08 EMin= 9.76105466D-04 Quartic linear search produced a step of -0.00485. Iteration 1 RMS(Cart)= 0.00090069 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72663 0.00000 0.00000 0.00000 0.00000 2.72663 R2 2.05863 0.00000 0.00000 -0.00000 -0.00000 2.05862 R3 2.05297 0.00000 0.00000 0.00001 0.00001 2.05298 R4 2.05863 -0.00000 0.00000 -0.00000 -0.00000 2.05863 R5 2.53032 0.00000 0.00000 0.00003 0.00003 2.53034 R6 2.26793 -0.00000 -0.00000 -0.00001 -0.00001 2.26792 R7 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07516 A1 1.92450 -0.00000 0.00000 -0.00003 -0.00003 1.92448 A2 1.84050 0.00000 0.00000 0.00006 0.00006 1.84057 A3 1.92300 -0.00000 -0.00000 -0.00006 -0.00006 1.92294 A4 1.93326 -0.00000 -0.00000 -0.00004 -0.00004 1.93322 A5 1.90832 0.00000 0.00000 0.00009 0.00009 1.90841 A6 1.93361 -0.00000 0.00000 -0.00003 -0.00003 1.93359 A7 2.01926 0.00001 0.00000 0.00007 0.00007 2.01933 A8 2.19737 -0.00000 0.00000 0.00001 0.00001 2.19737 A9 1.90524 -0.00000 0.00000 -0.00003 -0.00003 1.90520 A10 2.18055 0.00000 0.00000 0.00003 0.00003 2.18058 D1 1.06708 -0.00000 0.00003 -0.00179 -0.00176 1.06532 D2 -3.12836 -0.00000 0.00003 -0.00182 -0.00179 -3.13015 D3 -1.04099 -0.00000 0.00003 -0.00184 -0.00181 -1.04281 D4 -0.03491 0.00092 -0.00000 0.00000 0.00000 -0.03491 D5 3.11466 0.00052 -0.00002 -0.00016 -0.00018 3.11448 D6 -3.13240 -0.00046 -0.00002 -0.00019 -0.00021 -3.13261 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.002512 0.001800 NO RMS Displacement 0.000901 0.001200 YES Predicted change in Energy=-5.685070D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050908 0.000372 0.084274 2 8 0 1.371796 -0.039512 0.663526 3 6 0 1.420456 -0.005947 2.001220 4 8 0 0.477382 0.087104 2.737605 5 1 0 -0.455169 0.924202 0.362063 6 1 0 0.204405 -0.046647 -0.990191 7 1 0 -0.536182 -0.850255 0.428520 8 1 0 2.467702 -0.069315 2.325483 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442868 0.000000 3 C 2.355926 1.338999 0.000000 4 O 2.688785 2.262258 1.200129 0.000000 5 H 1.089377 2.087445 2.658944 2.685812 0.000000 6 H 1.086392 2.024261 3.229393 3.740169 1.790580 7 H 1.089379 2.086363 2.648523 2.690321 1.777548 8 H 3.296782 1.990979 1.098129 2.038550 3.658589 6 7 8 6 H 0.000000 7 H 1.790809 0.000000 8 H 4.014564 3.637534 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2082142 6.8234042 5.2707231 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1683285139 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.86D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000040 -0.000336 0.000075 Rot= 1.000000 0.000260 -0.000009 0.000221 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144031253 A.U. after 6 cycles NFock= 6 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000027877 0.000599869 -0.000010532 2 8 -0.000063040 -0.001274638 0.000032332 3 6 0.000102005 0.001458912 -0.000051078 4 8 -0.000062276 -0.000782286 0.000022644 5 1 -0.000004488 -0.000004023 0.000000188 6 1 0.000004812 -0.000004395 0.000002224 7 1 -0.000004356 0.000000571 0.000001701 8 1 -0.000000535 0.000005990 0.000002521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001458912 RMS 0.000444803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922547 RMS 0.000241112 Search for a local minimum. Step number 3 out of a maximum of 33 on scan point 359 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= 3.31D-09 DEPred=-5.69D-09 R=-5.81D-01 Trust test=-5.81D-01 RLast= 3.11D-03 DXMaxT set to 2.52D-01 ITU= -1 0 0 Eigenvalues --- 0.00207 0.04070 0.09896 0.10544 0.16193 Eigenvalues --- 0.16758 0.17805 0.20604 0.24481 0.27593 Eigenvalues --- 0.33766 0.34696 0.34863 0.35164 0.36703 Eigenvalues --- 0.40677 0.925851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.94519834D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.36974 0.63026 Iteration 1 RMS(Cart)= 0.00056740 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000012 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72663 -0.00000 -0.00000 -0.00000 -0.00000 2.72662 R2 2.05862 -0.00000 0.00000 0.00000 0.00000 2.05863 R3 2.05298 -0.00000 -0.00001 0.00000 -0.00000 2.05298 R4 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R5 2.53034 -0.00001 -0.00002 -0.00000 -0.00002 2.53033 R6 2.26792 0.00000 0.00001 -0.00000 0.00001 2.26792 R7 2.07516 0.00000 0.00000 -0.00000 -0.00000 2.07516 A1 1.92448 0.00001 0.00002 0.00000 0.00002 1.92450 A2 1.84057 -0.00001 -0.00004 -0.00000 -0.00004 1.84053 A3 1.92294 0.00000 0.00004 -0.00000 0.00004 1.92298 A4 1.93322 0.00000 0.00003 -0.00000 0.00003 1.93324 A5 1.90841 -0.00001 -0.00005 0.00000 -0.00005 1.90836 A6 1.93359 -0.00000 0.00002 -0.00000 0.00002 1.93360 A7 2.01933 -0.00001 -0.00005 0.00000 -0.00004 2.01928 A8 2.19737 -0.00000 -0.00001 -0.00000 -0.00001 2.19736 A9 1.90520 0.00000 0.00002 0.00001 0.00003 1.90523 A10 2.18058 0.00000 -0.00002 -0.00000 -0.00002 2.18056 D1 1.06532 0.00000 0.00111 0.00000 0.00111 1.06643 D2 -3.13015 0.00001 0.00113 0.00000 0.00113 -3.12902 D3 -1.04281 0.00000 0.00114 0.00000 0.00114 -1.04166 D4 -0.03491 0.00092 -0.00000 0.00000 0.00000 -0.03491 D5 3.11448 0.00053 0.00011 -0.00001 0.00010 3.11458 D6 -3.13261 -0.00045 0.00013 -0.00002 0.00011 -3.13250 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001580 0.001800 YES RMS Displacement 0.000567 0.001200 YES Predicted change in Energy=-5.865839D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2644 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4567 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.1766 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7652 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3439 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7863 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.699 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.9003 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1601 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.938 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 61.0385 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -179.3444 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -59.7484 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -2.0 -DE/DX = 0.0009 ! ! D5 D(1,2,3,8) 178.4466 -DE/DX = 0.0005 ! ! D6 D(2,3,4,8) -179.4854 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399003 RMS(Int)= 0.00219334 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219330 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219330 Iteration 1 RMS(Cart)= 0.00144919 RMS(Int)= 0.00079663 Iteration 2 RMS(Cart)= 0.00052637 RMS(Int)= 0.00088397 Iteration 3 RMS(Cart)= 0.00019119 RMS(Int)= 0.00095257 Iteration 4 RMS(Cart)= 0.00006944 RMS(Int)= 0.00098119 Iteration 5 RMS(Cart)= 0.00002522 RMS(Int)= 0.00099202 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099601 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099747 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099800 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099819 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050951 0.001122 0.084283 2 8 0 1.371722 -0.042178 0.663556 3 6 0 1.420537 -0.005416 2.001151 4 8 0 0.476605 0.076061 2.737818 5 1 0 -0.451286 0.928012 0.358834 6 1 0 0.204183 -0.050357 -0.990013 7 1 0 -0.539662 -0.845815 0.431596 8 1 0 2.468247 -0.061428 2.325274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442868 0.000000 3 C 2.355884 1.338991 0.000000 4 O 2.688502 2.262251 1.200135 0.000000 5 H 1.089379 2.087459 2.659364 2.691908 0.000000 6 H 1.086390 2.024229 3.229334 3.739909 1.790596 7 H 1.089381 2.086390 2.648047 2.683526 1.777517 8 H 3.296858 1.990991 1.098130 2.038562 3.656440 6 7 8 6 H 0.000000 7 H 1.790818 0.000000 8 H 4.014628 3.639889 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2054954 6.8245453 5.2709951 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1699941355 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= 0.000001 -0.001179 -0.000135 Rot= 0.999999 -0.001384 0.000058 -0.000914 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144049498 A.U. after 8 cycles NFock= 8 Conv=0.74D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012273 0.000229154 -0.000003565 2 8 -0.000025934 -0.000523557 0.000023798 3 6 0.000016807 0.000327780 -0.000017398 4 8 -0.000015659 -0.000246556 0.000003830 5 1 0.000025213 0.000014218 0.000023916 6 1 0.000002598 0.000013899 -0.000000477 7 1 -0.000022886 0.000017427 -0.000022446 8 1 0.000007590 0.000167637 -0.000007658 ------------------------------------------------------------------- Cartesian Forces: Max 0.000523557 RMS 0.000148360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000408549 RMS 0.000118125 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 360 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00207 0.04070 0.09896 0.10544 0.16193 Eigenvalues --- 0.16758 0.17805 0.20603 0.24480 0.27592 Eigenvalues --- 0.33766 0.34696 0.34863 0.35164 0.36703 Eigenvalues --- 0.40679 0.925851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.47612630D-06 EMin= 2.07379879D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00316578 RMS(Int)= 0.00000629 Iteration 2 RMS(Cart)= 0.00000745 RMS(Int)= 0.00000073 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72663 -0.00001 0.00000 -0.00001 -0.00001 2.72661 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05863 R3 2.05298 0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05863 -0.00001 0.00000 -0.00000 -0.00000 2.05863 R5 2.53033 -0.00001 0.00000 -0.00003 -0.00003 2.53029 R6 2.26793 -0.00000 0.00000 0.00000 0.00000 2.26793 R7 2.07516 -0.00000 0.00000 -0.00001 -0.00001 2.07516 A1 1.92450 -0.00007 0.00000 -0.00039 -0.00039 1.92410 A2 1.84053 -0.00000 0.00000 -0.00000 -0.00000 1.84052 A3 1.92298 0.00007 0.00000 0.00038 0.00038 1.92336 A4 1.93324 0.00001 0.00000 0.00010 0.00010 1.93335 A5 1.90836 -0.00000 0.00000 -0.00001 -0.00001 1.90834 A6 1.93360 -0.00000 0.00000 -0.00007 -0.00007 1.93353 A7 2.01928 -0.00001 0.00000 -0.00003 -0.00003 2.01925 A8 2.19737 -0.00000 0.00000 -0.00001 -0.00001 2.19736 A9 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90523 A10 2.18059 0.00000 0.00000 0.00000 0.00000 2.18059 D1 1.06643 -0.00000 0.00000 -0.00624 -0.00624 1.06019 D2 -3.12902 -0.00003 0.00000 -0.00633 -0.00633 -3.13535 D3 -1.04166 0.00000 0.00000 -0.00621 -0.00621 -1.04788 D4 -0.01745 0.00041 0.00000 0.00000 0.00000 -0.01745 D5 3.12454 0.00037 0.00000 0.00361 0.00361 3.12815 D6 -3.14114 -0.00004 0.00000 0.00416 0.00416 -3.13697 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007451 0.001800 NO RMS Displacement 0.003166 0.001200 NO Predicted change in Energy=-7.383930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050915 0.000270 0.084321 2 8 0 1.371569 -0.045529 0.663652 3 6 0 1.420496 -0.005870 2.001144 4 8 0 0.476800 0.080004 2.737615 5 1 0 -0.450668 0.926521 0.362204 6 1 0 0.204311 -0.047479 -0.990124 7 1 0 -0.540404 -0.847484 0.428416 8 1 0 2.468276 -0.060431 2.325271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442862 0.000000 3 C 2.355844 1.338974 0.000000 4 O 2.688440 2.262232 1.200136 0.000000 5 H 1.089379 2.087175 2.656451 2.686888 0.000000 6 H 1.086389 2.024222 3.229322 3.739859 1.790660 7 H 1.089379 2.086650 2.650833 2.688371 1.777506 8 H 3.296844 1.990971 1.098125 2.038560 3.653483 6 7 8 6 H 0.000000 7 H 1.790772 0.000000 8 H 4.014667 3.642755 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2052337 6.8248351 5.2711375 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1710266360 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000077 -0.001602 0.000017 Rot= 0.999999 0.000866 -0.000010 0.000944 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144050223 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014548 0.000295599 -0.000009353 2 8 -0.000034200 -0.000640752 0.000019876 3 6 0.000046241 0.000744900 -0.000023156 4 8 -0.000026900 -0.000395887 0.000013040 5 1 -0.000000426 -0.000000288 -0.000000662 6 1 0.000000254 -0.000000309 0.000000055 7 1 0.000000527 -0.000000371 0.000000234 8 1 -0.000000043 -0.000002892 -0.000000033 ------------------------------------------------------------------- Cartesian Forces: Max 0.000744900 RMS 0.000224999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462348 RMS 0.000120816 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 360 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.25D-07 DEPred=-7.38D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.22D-02 DXMaxT set to 2.52D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.04124 0.09897 0.10546 0.16194 Eigenvalues --- 0.16770 0.17805 0.20599 0.24481 0.27593 Eigenvalues --- 0.33766 0.34696 0.34863 0.35164 0.36703 Eigenvalues --- 0.40677 0.925861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08190274D-03 Quartic linear search produced a step of -0.01756. Iteration 1 RMS(Cart)= 0.00005940 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 -0.00000 0.00000 -0.00000 0.00000 2.72661 R2 2.05863 -0.00000 0.00000 0.00000 0.00000 2.05863 R3 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R5 2.53029 0.00000 0.00000 0.00000 0.00000 2.53029 R6 2.26793 0.00000 -0.00000 0.00000 0.00000 2.26793 R7 2.07516 0.00000 0.00000 0.00000 0.00000 2.07516 A1 1.92410 0.00000 0.00001 0.00000 0.00001 1.92411 A2 1.84052 0.00000 0.00000 0.00000 0.00000 1.84052 A3 1.92336 -0.00000 -0.00001 -0.00000 -0.00001 1.92335 A4 1.93335 -0.00000 -0.00000 -0.00000 -0.00000 1.93335 A5 1.90834 0.00000 0.00000 -0.00000 0.00000 1.90834 A6 1.93353 0.00000 0.00000 -0.00000 0.00000 1.93353 A7 2.01925 -0.00000 0.00000 -0.00000 -0.00000 2.01925 A8 2.19736 0.00000 0.00000 0.00000 0.00000 2.19736 A9 1.90523 -0.00000 0.00000 -0.00000 -0.00000 1.90522 A10 2.18059 0.00000 -0.00000 0.00000 0.00000 2.18059 D1 1.06019 0.00000 0.00011 0.00001 0.00012 1.06031 D2 -3.13535 0.00000 0.00011 0.00001 0.00012 -3.13523 D3 -1.04788 0.00000 0.00011 0.00001 0.00012 -1.04776 D4 -0.01745 0.00046 -0.00000 0.00000 0.00000 -0.01745 D5 3.12815 0.00026 -0.00006 0.00000 -0.00006 3.12809 D6 -3.13697 -0.00023 -0.00007 0.00000 -0.00007 -3.13704 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000142 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-3.542257D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2429 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4542 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2003 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.7727 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.34 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7831 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6948 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8994 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1615 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9387 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 60.7445 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -179.6421 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -60.039 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) -1.0 -DE/DX = 0.0005 ! ! D5 D(1,2,3,8) 179.2298 -DE/DX = 0.0003 ! ! D6 D(2,3,4,8) -179.7352 -DE/DX = -0.0002 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.00399002 RMS(Int)= 0.00219337 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00219333 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00219333 Iteration 1 RMS(Cart)= 0.00144921 RMS(Int)= 0.00079664 Iteration 2 RMS(Cart)= 0.00052639 RMS(Int)= 0.00088398 Iteration 3 RMS(Cart)= 0.00019119 RMS(Int)= 0.00095259 Iteration 4 RMS(Cart)= 0.00006945 RMS(Int)= 0.00098121 Iteration 5 RMS(Cart)= 0.00002522 RMS(Int)= 0.00099204 Iteration 6 RMS(Cart)= 0.00000916 RMS(Int)= 0.00099603 Iteration 7 RMS(Cart)= 0.00000333 RMS(Int)= 0.00099748 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00099801 Iteration 9 RMS(Cart)= 0.00000044 RMS(Int)= 0.00099821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050947 0.000898 0.084304 2 8 0 1.371423 -0.048543 0.663742 3 6 0 1.420550 -0.005185 2.001112 4 8 0 0.476190 0.069718 2.737936 5 1 0 -0.446847 0.930024 0.359395 6 1 0 0.204108 -0.050724 -0.989995 7 1 0 -0.543812 -0.843393 0.430977 8 1 0 2.468736 -0.052794 2.325028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442862 0.000000 3 C 2.355844 1.338974 0.000000 4 O 2.688369 2.262235 1.200139 0.000000 5 H 1.089379 2.087181 2.656505 2.692504 0.000000 6 H 1.086389 2.024222 3.229322 3.739786 1.790660 7 H 1.089380 2.086646 2.650780 2.682580 1.777508 8 H 3.296882 1.990976 1.098127 2.038563 3.651064 6 7 8 6 H 0.000000 7 H 1.790774 0.000000 8 H 4.014713 3.645260 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2044901 6.8251123 5.2711781 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1712716174 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000056 -0.001358 -0.000001 Rot= 0.999999 -0.001237 0.000043 -0.000791 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144055823 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003205 -0.000065536 0.000003199 2 8 0.000006783 0.000115169 -0.000000514 3 6 -0.000025617 -0.000409337 0.000014191 4 8 0.000009631 0.000146732 -0.000007688 5 1 0.000025578 0.000014741 0.000022826 6 1 0.000001506 0.000013967 -0.000000397 7 1 -0.000022698 0.000016857 -0.000023673 8 1 0.000008022 0.000167406 -0.000007944 ------------------------------------------------------------------- Cartesian Forces: Max 0.000409337 RMS 0.000099755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000188855 RMS 0.000052274 Search for a local minimum. Step number 1 out of a maximum of 33 on scan point 361 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00208 0.04124 0.09897 0.10546 0.16194 Eigenvalues --- 0.16770 0.17805 0.20598 0.24480 0.27592 Eigenvalues --- 0.33766 0.34696 0.34863 0.35164 0.36703 Eigenvalues --- 0.40679 0.925861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.44808353D-06 EMin= 2.08190978D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00311003 RMS(Int)= 0.00000607 Iteration 2 RMS(Cart)= 0.00000719 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 -0.00000 0.00000 -0.00000 -0.00000 2.72661 R2 2.05863 0.00001 0.00000 -0.00000 -0.00000 2.05863 R3 2.05298 -0.00000 0.00000 -0.00000 -0.00000 2.05298 R4 2.05863 -0.00001 0.00000 -0.00000 -0.00000 2.05863 R5 2.53030 -0.00001 0.00000 -0.00001 -0.00001 2.53029 R6 2.26793 -0.00000 0.00000 -0.00000 -0.00000 2.26793 R7 2.07516 -0.00000 0.00000 -0.00000 -0.00000 2.07515 A1 1.92411 -0.00007 0.00000 -0.00038 -0.00038 1.92373 A2 1.84052 -0.00000 0.00000 0.00000 0.00000 1.84052 A3 1.92335 0.00007 0.00000 0.00037 0.00037 1.92373 A4 1.93335 0.00000 0.00000 0.00009 0.00009 1.93344 A5 1.90834 -0.00000 0.00000 -0.00000 -0.00000 1.90834 A6 1.93353 -0.00000 0.00000 -0.00008 -0.00008 1.93345 A7 2.01925 -0.00000 0.00000 -0.00001 -0.00001 2.01925 A8 2.19736 0.00000 0.00000 0.00001 0.00001 2.19737 A9 1.90523 -0.00000 0.00000 -0.00001 -0.00002 1.90522 A10 2.18059 0.00000 0.00000 0.00001 0.00001 2.18060 D1 1.06031 -0.00000 0.00000 -0.00613 -0.00613 1.05418 D2 -3.13523 -0.00003 0.00000 -0.00622 -0.00622 -3.14144 D3 -1.04776 -0.00000 0.00000 -0.00611 -0.00611 -1.05387 D4 -0.00000 -0.00005 0.00000 0.00000 0.00000 -0.00000 D5 3.13804 0.00011 0.00000 0.00355 0.00355 3.14159 D6 3.13750 0.00019 0.00000 0.00409 0.00409 3.14159 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.007325 0.001800 NO RMS Displacement 0.003110 0.001200 NO Predicted change in Energy=-7.240473D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050905 0.000061 0.084335 2 8 0 1.371248 -0.051832 0.663859 3 6 0 1.420518 -0.005630 2.001124 4 8 0 0.476395 0.073594 2.737796 5 1 0 -0.446256 0.928556 0.362681 6 1 0 0.204261 -0.047899 -0.990105 7 1 0 -0.544558 -0.845032 0.427826 8 1 0 2.468783 -0.051818 2.324984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442861 0.000000 3 C 2.355834 1.338969 0.000000 4 O 2.688365 2.262235 1.200138 0.000000 5 H 1.089379 2.086909 2.653685 2.687642 0.000000 6 H 1.086388 2.024221 3.229322 3.739795 1.790716 7 H 1.089378 2.086909 2.653561 2.687411 1.777504 8 H 3.296867 1.990959 1.098124 2.038566 3.648180 6 7 8 6 H 0.000000 7 H 1.790721 0.000000 8 H 4.014709 3.648098 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2045251 6.8251459 5.2711986 Standard basis: 6-311+G(2d,p) (5D, 7F) 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 122.1714970947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 8.85D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391106/Gau-2134842.chk" B after Tr= -0.000086 -0.001571 0.000054 Rot= 0.999999 0.000851 -0.000012 0.000927 Ang= 0.14 deg. Keep R1 ints in memory in canonical form, NReq=54018783. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.144056547 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000186 -0.000000289 0.000001236 2 8 -0.000001140 0.000000185 0.000000426 3 6 0.000000674 0.000000004 0.000001647 4 8 -0.000000080 -0.000000071 -0.000002491 5 1 -0.000000066 0.000000030 -0.000000311 6 1 0.000000566 0.000000003 -0.000000423 7 1 0.000000004 0.000000026 -0.000000287 8 1 -0.000000144 0.000000112 0.000000202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000002491 RMS 0.000000744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002671 RMS 0.000000838 Search for a local minimum. Step number 2 out of a maximum of 33 on scan point 361 out of 361 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.24D-07 DEPred=-7.24D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.20D-02 DXMaxT set to 2.52D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00208 0.04124 0.09897 0.10545 0.16194 Eigenvalues --- 0.16764 0.17805 0.20600 0.24484 0.27591 Eigenvalues --- 0.33766 0.34696 0.34863 0.35164 0.36703 Eigenvalues --- 0.40677 0.925851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda= 0.00000000D+00 EMin= 2.08293467D-03 Quartic linear search produced a step of -0.00003. Iteration 1 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72661 -0.00000 0.00000 -0.00000 -0.00000 2.72661 R2 2.05863 0.00000 0.00000 0.00000 0.00000 2.05863 R3 2.05298 0.00000 0.00000 0.00000 0.00000 2.05298 R4 2.05863 -0.00000 0.00000 -0.00000 -0.00000 2.05863 R5 2.53029 -0.00000 0.00000 -0.00000 -0.00000 2.53028 R6 2.26793 -0.00000 0.00000 -0.00000 -0.00000 2.26793 R7 2.07515 0.00000 0.00000 -0.00000 -0.00000 2.07515 A1 1.92373 0.00000 0.00000 0.00000 0.00000 1.92373 A2 1.84052 -0.00000 -0.00000 -0.00000 -0.00000 1.84052 A3 1.92373 0.00000 -0.00000 0.00000 0.00000 1.92373 A4 1.93344 -0.00000 -0.00000 -0.00000 -0.00000 1.93344 A5 1.90834 -0.00000 0.00000 0.00000 0.00000 1.90834 A6 1.93345 0.00000 0.00000 0.00000 0.00000 1.93345 A7 2.01925 -0.00000 0.00000 -0.00000 -0.00000 2.01924 A8 2.19737 -0.00000 -0.00000 -0.00001 -0.00001 2.19736 A9 1.90522 0.00000 0.00000 0.00000 0.00000 1.90522 A10 2.18060 0.00000 -0.00000 0.00000 0.00000 2.18061 D1 1.05418 0.00000 0.00000 0.00001 0.00001 1.05419 D2 -3.14144 -0.00000 0.00000 0.00000 0.00000 -3.14144 D3 -1.05387 -0.00000 0.00000 0.00000 0.00000 -1.05387 D4 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D6 3.14159 0.00000 -0.00000 0.00000 -0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000023 0.001800 YES RMS Displacement 0.000007 0.001200 YES Predicted change in Energy=-2.496751D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4429 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0894 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0864 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0894 -DE/DX = 0.0 ! ! R5 R(2,3) 1.339 -DE/DX = 0.0 ! ! R6 R(3,4) 1.2001 -DE/DX = 0.0 ! ! R7 R(3,8) 1.0981 -DE/DX = 0.0 ! ! A1 A(2,1,5) 110.2213 -DE/DX = 0.0 ! ! A2 A(2,1,6) 105.4543 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.2214 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.778 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.3398 -DE/DX = 0.0 ! ! A6 A(6,1,7) 110.7785 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.6944 -DE/DX = 0.0 ! ! A8 A(2,3,4) 125.8999 -DE/DX = 0.0 ! ! A9 A(2,3,8) 109.1608 -DE/DX = 0.0 ! ! A10 A(4,3,8) 124.9392 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 60.4003 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -179.9914 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -60.3826 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 179.9998 -DE/DX = 0.0 ! ! D6 D(2,3,4,8) 179.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -229.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.144056 -0.144050 -0.144031 -0.143999 -0.143955 R1 1.443130 1.442875 1.442858 1.442869 1.442886 R2 1.086390 1.086387 1.086390 1.086391 1.086391 R3 1.089348 1.089360 1.089362 1.089385 1.089377 R4 1.089348 1.089388 1.089394 1.089371 1.089381 R5 1.339183 1.338976 1.338997 1.339027 1.339059 R6 1.200216 1.200140 1.200133 1.200125 1.200118 R7 1.098227 1.098126 1.098128 1.098131 1.098140 A1 105.434333 105.452891 105.454552 105.455258 105.455096 A2 110.214125 110.250242 110.266282 110.288741 110.309602 A3 110.214125 110.188678 110.175759 110.154636 110.135634 A4 110.784863 110.780402 110.771562 110.759950 110.753972 A5 110.784863 110.779015 110.783685 110.792395 110.794397 A6 109.359315 109.341810 109.341297 109.342152 109.344340 A7 115.683746 115.692909 115.695047 115.698162 115.701929 A8 125.858095 125.899230 125.899187 125.900544 125.900824 A9 109.204811 109.162379 109.162458 109.163781 109.165401 A10 124.937093 124.937973 124.936710 124.931874 124.927120 D1 180.000000 179.729030 179.340901 178.905098 178.581382 D2 -60.398948 -60.645399 -61.034608 -61.471955 -61.791855 D3 60.398948 60.137569 59.749731 59.314288 58.998288 D4 0.000000 0.999989 1.999995 2.999986 3.999986 D5 -180.000000 -179.226499 -178.449344 -177.683206 -176.903989 D6 -180.000001 179.739026 179.482250 179.212843 178.958528 6 7 8 9 10 Eigenvalues -- -0.143898 -0.143829 -0.143748 -0.143654 -0.143547 R1 1.442903 1.442923 1.442947 1.442973 1.443003 R2 1.086392 1.086394 1.086396 1.086398 1.086401 R3 1.089375 1.089375 1.089375 1.089375 1.089375 R4 1.089386 1.089389 1.089393 1.089397 1.089402 R5 1.339107 1.339166 1.339235 1.339315 1.339406 R6 1.200106 1.200091 1.200073 1.200053 1.200030 R7 1.098150 1.098161 1.098175 1.098191 1.098208 A1 105.455619 105.456294 105.457063 105.457961 105.458991 A2 110.332427 110.355658 110.379168 110.402884 110.426804 A3 110.115469 110.095583 110.075992 110.056743 110.037818 A4 110.747072 110.739258 110.731000 110.722400 110.713516 A5 110.795491 110.796200 110.796106 110.795070 110.793031 A6 109.346877 109.349865 109.353412 109.357543 109.362275 A7 115.706984 115.713218 115.720583 115.729081 115.738710 A8 125.901535 125.902440 125.903481 125.904686 125.906048 A9 109.167373 109.169728 109.172517 109.175726 109.179361 A10 124.920726 124.912947 124.903810 124.893315 124.881483 D1 178.238156 177.898420 177.566664 177.243414 176.930475 D2 -62.130921 -62.467276 -62.795973 -63.116379 -63.426622 D3 58.664065 58.333549 58.011751 57.699317 57.398134 D4 4.999986 5.999986 6.999986 7.999986 8.999986 D5 -176.128256 -175.352044 -174.574887 -173.796549 -173.016890 D6 178.700256 178.442606 178.186127 177.931106 177.677713 11 12 13 14 15 Eigenvalues -- -0.143429 -0.143299 -0.143157 -0.143003 -0.142838 R1 1.443036 1.443071 1.443109 1.443149 1.443190 R2 1.086403 1.086406 1.086409 1.086412 1.086415 R3 1.089375 1.089375 1.089375 1.089374 1.089373 R4 1.089408 1.089415 1.089423 1.089433 1.089443 R5 1.339508 1.339621 1.339746 1.339882 1.340030 R6 1.200005 1.199976 1.199945 1.199911 1.199874 R7 1.098228 1.098250 1.098274 1.098300 1.098327 A1 105.460158 105.461474 105.462946 105.464585 105.466404 A2 110.450925 110.475226 110.499702 110.524341 110.549134 A3 110.019196 110.000874 109.982821 109.965000 109.947370 A4 110.704395 110.695071 110.685595 110.676016 110.666382 A5 110.789936 110.785741 110.780389 110.773821 110.765979 A6 109.367633 109.373635 109.380316 109.387715 109.395878 A7 115.749465 115.761356 115.774382 115.788542 115.803840 A8 125.907568 125.909246 125.911087 125.913093 125.915269 A9 109.183439 109.187954 109.192921 109.198349 109.204247 A10 124.868318 124.853847 124.838077 124.821024 124.802703 D1 176.629656 176.342645 176.071559 175.818665 175.586485 D2 -63.724835 -64.009293 -64.277817 -64.528080 -64.757499 D3 57.110078 56.836887 56.580757 56.344035 56.129328 D4 9.999986 10.999986 11.999986 12.999986 13.999986 D5 -172.235732 -171.452940 -170.668339 -169.881766 -169.093056 D6 177.426169 177.176639 176.929337 176.684462 176.442212 16 17 18 19 20 Eigenvalues -- -0.142661 -0.142474 -0.142275 -0.142066 -0.141846 R1 1.443234 1.443278 1.443323 1.443369 1.443414 R2 1.086419 1.086422 1.086425 1.086428 1.086432 R3 1.089372 1.089370 1.089367 1.089364 1.089359 R4 1.089456 1.089470 1.089485 1.089503 1.089523 R5 1.340189 1.340361 1.340545 1.340742 1.340951 R6 1.199834 1.199792 1.199746 1.199698 1.199646 R7 1.098357 1.098389 1.098422 1.098458 1.098495 A1 105.468421 105.470656 105.473138 105.475900 105.478987 A2 110.574073 110.599147 110.624345 110.649656 110.675061 A3 109.929876 109.912455 109.895026 109.877497 109.859756 A4 110.656743 110.647149 110.637649 110.628292 110.619127 A5 110.756799 110.746212 110.734148 110.720531 110.705283 A6 109.404860 109.414726 109.425553 109.437433 109.450474 A7 115.820279 115.837867 115.856615 115.876539 115.897661 A8 125.917622 125.920160 125.922893 125.925835 125.929003 A9 109.210624 109.217489 109.224849 109.232710 109.241078 A10 124.783132 124.762326 124.740305 124.717085 124.692685 D1 175.377833 175.195855 175.044077 174.926436 174.847335 D2 -64.963197 -65.141958 -65.290188 -65.403875 -65.478542 D3 55.939543 55.777928 55.648116 55.554165 55.500601 D4 14.999986 15.999986 16.999986 17.999986 18.999986 D5 -168.302047 -167.508574 -166.712471 -165.913572 -165.111708 D6 176.202786 175.966383 175.733201 175.503440 175.277303 21 22 23 24 25 Eigenvalues -- -0.141616 -0.141376 -0.141127 -0.140868 -0.140601 R1 1.443459 1.443503 1.443546 1.443586 1.443624 R2 1.086435 1.086437 1.086440 1.086442 1.086444 R3 1.089354 1.089348 1.089340 1.089331 1.089319 R4 1.089546 1.089571 1.089599 1.089631 1.089666 R5 1.341174 1.341411 1.341662 1.341928 1.342209 R6 1.199591 1.199534 1.199473 1.199409 1.199342 R7 1.098534 1.098575 1.098618 1.098663 1.098709 A1 105.482456 105.486379 105.490852 105.496002 105.501991 A2 110.700538 110.726054 110.751561 110.776990 110.802240 A3 109.841670 109.823085 109.803815 109.783640 109.762309 A4 110.610200 110.601552 110.593221 110.585235 110.577609 A5 110.688322 110.669563 110.648919 110.626298 110.601616 A6 109.464799 109.480556 109.497920 109.517105 109.538354 A7 115.920011 115.943633 115.968584 115.994944 116.022817 A8 125.932416 125.936095 125.940069 125.944371 125.949034 A9 109.249958 109.259352 109.269261 109.279682 109.290609 A10 124.667123 124.640417 124.612586 124.583647 124.553621 D1 174.811682 174.824972 174.893436 175.024175 175.224943 D2 -65.509204 -65.490287 -65.415485 -65.277622 -65.068882 D3 55.492465 55.535389 55.635750 55.800796 56.038418 D4 19.999986 20.999986 21.999985 22.999985 23.999985 D5 -164.306707 -163.498390 -162.686574 -161.871080 -161.051741 D6 175.054993 174.836724 174.622710 174.413161 174.208273 26 27 28 29 30 Eigenvalues -- -0.140325 -0.140041 -0.139749 -0.139450 -0.139144 R1 1.443658 1.443687 1.443712 1.443730 1.443742 R2 1.086446 1.086447 1.086449 1.086450 1.086453 R3 1.089306 1.089291 1.089273 1.089253 1.089231 R4 1.089705 1.089749 1.089796 1.089849 1.089905 R5 1.342506 1.342820 1.343152 1.343500 1.343867 R6 1.199271 1.199197 1.199119 1.199039 1.198955 R7 1.098757 1.098807 1.098858 1.098910 1.098964 A1 105.509020 105.517337 105.527254 105.539155 105.553490 A2 110.827179 110.851625 110.875330 110.897968 110.919122 A3 109.739554 109.715091 109.688618 109.659834 109.628468 A4 110.570334 110.563373 110.556655 110.550061 110.543410 A5 110.574813 110.545865 110.514791 110.481677 110.446703 A6 109.561922 109.588075 109.617087 109.649232 109.684744 A7 116.052329 116.083635 116.116913 116.152362 116.190175 A8 125.954084 125.959536 125.965388 125.971611 125.978130 A9 109.302040 109.313978 109.326436 109.339437 109.353026 A10 124.522532 124.490415 124.457309 124.423270 124.388376 D1 175.503629 175.868046 176.325888 176.884198 177.548297 D2 -64.781338 -64.407167 -63.938701 -63.368989 -62.692875 D3 56.356598 56.763185 57.265824 57.871399 58.584903 D4 24.999985 25.999985 26.999985 27.999985 28.999984 D5 -160.228389 -159.400846 -158.568938 -157.732515 -156.891475 D6 174.008241 173.813270 173.623560 173.439281 173.260547 31 32 33 34 35 Eigenvalues -- -0.138833 -0.138515 -0.138192 -0.137865 -0.137533 R1 1.443746 1.443741 1.443727 1.443705 1.443674 R2 1.086456 1.086460 1.086466 1.086475 1.086487 R3 1.089208 1.089183 1.089158 1.089134 1.089113 R4 1.089965 1.090029 1.090095 1.090163 1.090231 R5 1.344250 1.344650 1.345065 1.345491 1.345928 R6 1.198868 1.198778 1.198686 1.198591 1.198495 R7 1.099018 1.099072 1.099127 1.099180 1.099234 A1 105.570759 105.591471 105.616070 105.644882 105.678077 A2 110.938291 110.954915 110.968441 110.978408 110.984499 A3 109.594332 109.557388 109.517800 109.475950 109.432381 A4 110.536447 110.528838 110.520180 110.510046 110.498036 A5 110.410176 110.372539 110.334352 110.296214 110.258679 A6 109.723770 109.766312 109.812194 109.861052 109.912389 A7 116.230510 116.273447 116.318954 116.366867 116.416904 A8 125.984798 125.991383 125.997553 126.002898 126.006958 A9 109.367283 109.382331 109.398353 109.415580 109.434282 A10 124.352733 124.316485 124.279815 124.242943 124.206110 D1 178.320413 179.198264 -179.825780 -178.763956 -177.631026 D2 -61.908406 -61.018260 -60.030581 -58.958175 -57.816355 D3 59.408018 60.337680 61.365270 62.477479 63.658530 D4 29.999984 30.999984 31.999984 32.999984 33.999984 D5 -156.045767 -155.195384 -154.340316 -153.480471 -152.615636 D6 173.087409 172.919870 172.757930 172.601685 172.451364 36 37 38 39 40 Eigenvalues -- -0.137197 -0.136858 -0.136517 -0.136172 -0.135824 R1 1.443634 1.443586 1.443531 1.443471 1.443406 R2 1.086502 1.086520 1.086542 1.086566 1.086592 R3 1.089095 1.089083 1.089078 1.089082 1.089096 R4 1.090297 1.090362 1.090422 1.090478 1.090528 R5 1.346371 1.346818 1.347264 1.347705 1.348142 R6 1.198397 1.198298 1.198199 1.198099 1.197998 R7 1.099285 1.099336 1.099384 1.099432 1.099479 A1 105.715653 105.757252 105.801874 105.847911 105.893718 A2 110.986533 110.984492 110.978742 110.970211 110.960094 A3 109.387793 109.343244 109.300308 109.260755 109.225861 A4 110.483785 110.466920 110.447143 110.424514 110.399601 A5 110.222280 110.187675 110.155624 110.126610 110.100516 A6 109.965584 110.019743 110.073540 110.125409 110.174099 A7 116.468630 116.521292 116.573697 116.624436 116.672406 A8 126.009242 126.009202 126.006250 125.999917 125.990038 A9 109.454741 109.477256 109.502169 109.529828 109.560478 A10 124.169570 124.133570 124.098358 124.064155 124.031118 D1 -176.444992 -175.233841 -174.039934 -172.908604 -171.868360 D2 -56.623669 -55.408784 -54.214831 -53.087547 -52.055108 D3 64.889447 66.141144 67.370119 68.530461 69.594052 D4 34.999984 35.999984 36.999984 37.999984 38.999984 D5 -151.745683 -150.870844 -149.991376 -149.106566 -148.214629 D6 172.307099 172.168612 172.035597 171.908860 171.790425 41 42 43 44 45 Eigenvalues -- -0.135475 -0.135123 -0.134769 -0.134414 -0.134057 R1 1.443339 1.443268 1.443194 1.443116 1.443034 R2 1.086619 1.086645 1.086672 1.086697 1.086721 R3 1.089119 1.089149 1.089186 1.089230 1.089278 R4 1.090576 1.090621 1.090664 1.090707 1.090748 R5 1.348577 1.349009 1.349439 1.349866 1.350291 R6 1.197895 1.197791 1.197685 1.197577 1.197467 R7 1.099526 1.099573 1.099621 1.099670 1.099719 A1 105.938168 105.980648 106.020740 106.057976 106.091844 A2 110.949269 110.938134 110.926895 110.915832 110.905315 A3 109.196163 109.171767 109.152700 109.139034 109.130823 A4 110.373183 110.345850 110.317928 110.289684 110.261467 A5 110.076885 110.055338 110.035669 110.017715 110.001266 A6 110.218987 110.259942 110.297002 110.330154 110.359319 A7 116.717057 116.758229 116.795912 116.830100 116.860772 A8 125.976735 125.960258 125.940861 125.918780 125.894260 A9 109.594147 109.630683 109.669890 109.711610 109.755710 A10 123.999282 123.968568 123.938855 123.910042 123.882054 D1 -170.927134 -170.083863 -169.337928 -168.691233 -168.145872 D2 -51.124712 -50.294746 -49.564335 -48.935194 -48.409102 D3 70.553842 71.411608 72.168423 72.822784 73.373087 D4 39.999984 40.999983 41.999983 42.999983 43.999983 D5 -147.314274 -146.405682 -145.489676 -144.566697 -143.636646 D6 171.681749 171.582615 171.492076 171.409620 171.335349 46 47 48 49 50 Eigenvalues -- -0.133700 -0.133341 -0.132981 -0.132622 -0.132262 R1 1.442949 1.442861 1.442770 1.442675 1.442577 R2 1.086743 1.086763 1.086781 1.086796 1.086810 R3 1.089332 1.089390 1.089451 1.089515 1.089581 R4 1.090789 1.090831 1.090874 1.090918 1.090964 R5 1.350715 1.351138 1.351562 1.351986 1.352412 R6 1.197356 1.197242 1.197126 1.197008 1.196889 R7 1.099770 1.099822 1.099875 1.099929 1.099985 A1 106.121952 106.148147 106.170533 106.189379 106.204998 A2 110.895659 110.887016 110.879372 110.872607 110.866576 A3 109.127993 109.130299 109.137364 109.148762 109.164091 A4 110.233682 110.206669 110.180629 110.155624 110.131644 A5 109.986066 109.971857 109.958421 109.945588 109.933223 A6 110.384473 110.405746 110.423419 110.437856 110.449415 A7 116.887963 116.911816 116.932579 116.950548 116.966001 A8 125.867568 125.838974 125.808721 125.777014 125.744012 A9 109.802047 109.850456 109.900768 109.952833 110.006531 A10 123.854825 123.828288 123.802380 123.777051 123.752272 D1 -167.701073 -167.351814 -167.089657 -166.904789 -166.787869 D2 -47.984862 -47.657045 -47.416919 -47.254496 -47.160334 D3 73.820654 74.171013 74.432989 74.616667 74.731575 D4 44.999982 45.999982 46.999981 47.999981 48.999980 D5 -142.699257 -141.754412 -140.802173 -139.842646 -138.875867 D6 171.269553 171.212352 171.163659 171.123336 171.091327 51 52 53 54 55 Eigenvalues -- -0.131903 -0.131545 -0.131188 -0.130832 -0.130478 R1 1.442475 1.442370 1.442261 1.442149 1.442034 R2 1.086822 1.086833 1.086842 1.086850 1.086856 R3 1.089649 1.089719 1.089790 1.089862 1.089934 R4 1.091011 1.091060 1.091111 1.091164 1.091219 R5 1.352838 1.353264 1.353692 1.354120 1.354548 R6 1.196767 1.196643 1.196517 1.196389 1.196259 R7 1.100042 1.100100 1.100159 1.100219 1.100281 A1 106.217685 106.227694 106.235255 106.240584 106.243879 A2 110.861149 110.856220 110.851694 110.847478 110.843488 A3 109.183001 109.205190 109.230389 109.258352 109.288857 A4 110.108660 110.086660 110.065632 110.045569 110.026458 A5 109.921218 109.909479 109.897926 109.886493 109.875123 A6 110.458402 110.465072 110.469637 110.472288 110.473196 A7 116.979164 116.990199 116.999223 117.006315 117.011526 A8 125.709845 125.674623 125.638442 125.601386 125.563527 A9 110.061763 110.118444 110.176495 110.235843 110.296416 A10 123.728031 123.704325 123.681162 123.658550 123.636502 D1 -166.730919 -166.727318 -166.771432 -166.858302 -166.983513 D2 -47.126381 -47.145938 -47.213293 -47.323417 -47.471835 D3 74.785840 74.786207 74.738418 74.647520 74.517999 D4 49.999980 50.999979 51.999979 52.999978 53.999977 D5 -137.901776 -136.920258 -135.931183 -134.934429 -133.929887 D6 171.067681 171.052509 171.045937 171.048081 171.059045 56 57 58 59 60 Eigenvalues -- -0.130127 -0.129779 -0.129434 -0.129092 -0.128755 R1 1.441915 1.441793 1.441669 1.441541 1.441411 R2 1.086862 1.086867 1.086871 1.086874 1.086876 R3 1.090007 1.090081 1.090154 1.090228 1.090301 R4 1.091275 1.091334 1.091395 1.091457 1.091522 R5 1.354976 1.355404 1.355831 1.356257 1.356681 R6 1.196128 1.195995 1.195860 1.195724 1.195586 R7 1.100343 1.100406 1.100471 1.100536 1.100603 A1 106.245330 106.245114 106.243397 106.240339 106.236090 A2 110.839646 110.835876 110.832105 110.828262 110.824279 A3 109.321697 109.356683 109.393640 109.432402 109.472816 A4 110.008285 109.991038 109.974705 109.959276 109.944739 A5 109.863768 109.852391 109.840958 109.829445 109.817832 A6 110.472512 110.470372 110.466900 110.462205 110.456391 A7 117.014880 117.016377 117.016000 117.013710 117.009458 A8 125.524931 125.485657 125.445760 125.405293 125.364303 A9 110.358146 110.420963 110.484798 110.549580 110.615235 A10 123.615033 123.594157 123.573889 123.554242 123.535230 D1 -167.143152 -167.333759 -167.552259 -167.795912 -168.062269 D2 -47.654580 -47.868137 -48.109387 -48.375546 -48.664121 D3 74.353826 74.158514 73.935170 73.686566 73.415172 D4 54.999977 55.999976 56.999975 57.999975 58.999974 D5 -132.917460 -131.897066 -130.868643 -129.832143 -128.787534 D6 171.078915 171.107760 171.145627 171.192547 171.248533 61 62 63 64 65 Eigenvalues -- -0.128423 -0.128095 -0.127773 -0.127457 -0.127148 R1 1.441279 1.441144 1.441008 1.440869 1.440729 R2 1.086878 1.086879 1.086880 1.086881 1.086881 R3 1.090374 1.090446 1.090518 1.090589 1.090659 R4 1.091589 1.091658 1.091729 1.091802 1.091877 R5 1.357103 1.357521 1.357936 1.358346 1.358752 R6 1.195447 1.195308 1.195167 1.195026 1.194884 R7 1.100670 1.100739 1.100809 1.100879 1.100951 A1 106.230796 106.224594 106.217617 106.209993 106.201844 A2 110.820087 110.815624 110.810826 110.805635 110.799994 A3 109.514735 109.558019 109.602537 109.648158 109.694757 A4 109.931083 109.918299 109.906378 109.895312 109.885094 A5 109.806105 109.794254 109.782272 109.770157 109.757909 A6 110.449549 110.441765 110.433117 110.423678 110.413515 A7 117.003176 116.994789 116.984209 116.971339 116.956077 A8 125.322839 125.280947 125.238673 125.196064 125.153167 A9 110.681687 110.748859 110.816666 110.885021 110.953832 A10 123.516865 123.499160 123.482127 123.465776 123.450120 D1 -168.349134 -168.654537 -168.976709 -169.314049 -169.665115 D2 -48.972880 -49.299816 -49.643124 -50.001168 -50.372470 D3 73.123195 72.812615 72.485205 72.142565 71.786135 D4 59.999973 60.999973 61.999972 62.999972 63.999971 D5 -127.734800 -126.673936 -125.604950 -124.527860 -123.442692 D6 171.313578 171.387664 171.470758 171.562816 171.663784 66 67 68 69 70 Eigenvalues -- -0.126845 -0.126549 -0.126262 -0.125982 -0.125711 R1 1.440588 1.440446 1.440303 1.440159 1.440015 R2 1.086881 1.086881 1.086880 1.086879 1.086878 R3 1.090727 1.090795 1.090861 1.090926 1.090989 R4 1.091954 1.092032 1.092113 1.092195 1.092279 R5 1.359152 1.359545 1.359931 1.360310 1.360680 R6 1.194742 1.194600 1.194459 1.194317 1.194176 R7 1.101024 1.101098 1.101173 1.101249 1.101326 A1 106.193288 106.184439 106.175406 106.166293 106.157201 A2 110.793850 110.787156 110.779866 110.771941 110.763344 A3 109.742213 109.790405 109.839217 109.888532 109.938237 A4 109.875717 109.867172 109.859454 109.852555 109.846467 A5 109.745533 109.733033 109.720419 109.707700 109.694890 A6 110.402690 110.391260 110.379281 110.366801 110.353868 A7 116.938317 116.917949 116.894864 116.868954 116.840117 A8 125.110033 125.066711 125.023257 124.979727 124.936181 A9 111.023000 111.092421 111.161984 111.231574 111.301069 A10 123.435169 123.420935 123.407426 123.394653 123.382622 D1 -170.028610 -170.403374 -170.788366 -171.182654 -171.585401 D2 -50.755702 -51.149668 -51.553295 -51.965619 -52.385771 D3 71.417204 71.036926 70.646330 70.246339 69.837775 D4 64.999971 65.999970 66.999970 67.999969 68.999969 D5 -122.349484 -121.248286 -120.139163 -119.022193 -117.897474 D6 171.773597 171.892173 172.019419 172.155223 172.299453 71 72 73 74 75 Eigenvalues -- -0.125449 -0.125197 -0.124954 -0.124721 -0.124499 R1 1.439871 1.439727 1.439584 1.439441 1.439298 R2 1.086877 1.086876 1.086875 1.086874 1.086872 R3 1.091051 1.091111 1.091169 1.091225 1.091280 R4 1.092364 1.092451 1.092540 1.092630 1.092721 R5 1.361041 1.361393 1.361733 1.362063 1.362380 R6 1.194037 1.193898 1.193760 1.193624 1.193490 R7 1.101404 1.101483 1.101563 1.101644 1.101727 A1 106.148229 106.139468 106.131008 106.122933 106.115333 A2 110.754044 110.744013 110.733226 110.721665 110.709314 A3 109.988218 110.038362 110.088557 110.138690 110.188647 A4 109.841183 109.836693 109.832991 109.830068 109.827910 A5 109.682002 109.669053 109.656063 109.643052 109.630041 A6 110.340526 110.326817 110.312782 110.298458 110.283881 A7 116.808258 116.773293 116.735151 116.693781 116.649140 A8 124.892681 124.849291 124.806080 124.763119 124.720484 A9 111.370342 111.439261 111.507691 111.575490 111.642519 A10 123.371338 123.360805 123.351023 123.341993 123.333705 D1 -171.995857 -172.413348 -172.837270 -173.267092 -173.702286 D2 -52.812969 -53.246508 -53.685755 -54.130149 -54.579133 D3 69.421377 68.997804 68.567645 68.131416 67.689629 D4 69.999969 70.999969 71.999969 72.999969 73.999969 D5 -116.765126 -115.625287 -114.478122 -113.323815 -112.162584 D6 172.451955 172.612555 172.781051 172.957218 173.140801 76 77 78 79 80 Eigenvalues -- -0.124288 -0.124087 -0.123899 -0.123722 -0.123557 R1 1.439157 1.439017 1.438878 1.438740 1.438604 R2 1.086871 1.086870 1.086869 1.086867 1.086866 R3 1.091332 1.091382 1.091430 1.091476 1.091519 R4 1.092813 1.092907 1.093001 1.093096 1.093191 R5 1.362685 1.362976 1.363254 1.363517 1.363764 R6 1.193358 1.193229 1.193101 1.192977 1.192856 R7 1.101810 1.101895 1.101980 1.102067 1.102154 A1 106.108292 106.101884 106.096182 106.091255 106.087170 A2 110.696166 110.682223 110.667483 110.651950 110.635641 A3 110.238315 110.287580 110.336327 110.384446 110.431825 A4 109.826501 109.825829 109.825878 109.826627 109.828053 A5 109.617051 109.604105 109.591229 109.578455 109.565809 A6 110.269084 110.254101 110.238964 110.223704 110.208350 A7 116.601205 116.549985 116.495513 116.437853 116.377096 A8 124.678249 124.636494 124.595297 124.554737 124.514893 A9 111.708634 111.773689 111.837536 111.900024 111.961027 A10 123.326150 123.319321 123.313208 123.307801 123.303071 D1 -174.142252 -174.586430 -175.034393 -175.485749 -175.940025 D2 -55.032081 -55.488402 -55.947648 -56.409408 -56.873191 D3 67.242866 66.791679 66.336478 65.877637 65.415615 D4 74.999969 75.999969 76.999970 77.999970 78.999971 D5 -110.994660 -109.820290 -108.639754 -107.453360 -106.261455 D6 173.331528 173.529113 173.733234 173.943539 174.159642 81 82 83 84 85 Eigenvalues -- -0.123404 -0.123263 -0.123136 -0.123021 -0.122919 R1 1.438470 1.438338 1.438207 1.438078 1.437952 R2 1.086865 1.086864 1.086863 1.086863 1.086862 R3 1.091561 1.091600 1.091636 1.091670 1.091702 R4 1.093287 1.093383 1.093479 1.093575 1.093670 R5 1.363995 1.364210 1.364408 1.364587 1.364749 R6 1.192738 1.192623 1.192513 1.192406 1.192303 R7 1.102243 1.102332 1.102422 1.102513 1.102605 A1 106.083978 106.081736 106.080490 106.080280 106.081143 A2 110.618580 110.600785 110.582289 110.563129 110.543345 A3 110.478355 110.523933 110.568459 110.611836 110.653972 A4 109.830140 109.832855 109.836169 109.840053 109.844472 A5 109.553315 109.541008 109.528915 109.517064 109.505484 A6 110.192931 110.177471 110.161996 110.146531 110.131099 A7 116.313373 116.246841 116.177699 116.106182 116.032561 A8 124.475851 124.437687 124.400479 124.364302 124.329226 A9 112.020379 112.077949 112.133601 112.187208 112.238650 A10 123.299013 123.295605 123.292825 123.290650 123.289059 D1 -176.396824 -176.855862 -177.316788 -177.779235 -178.242899 D2 -57.338576 -57.805277 -58.272932 -58.741167 -59.209681 D3 64.950807 64.483473 64.013959 63.542626 63.069766 D4 79.999972 80.999973 81.999974 82.999975 83.999976 D5 -105.064397 -103.862605 -102.656522 -101.446622 -100.233415 D6 174.381139 174.607564 174.838428 175.073209 175.311349 86 87 88 89 90 Eigenvalues -- -0.122830 -0.122754 -0.122692 -0.122642 -0.122606 R1 1.437827 1.437704 1.437583 1.437463 1.437346 R2 1.086862 1.086861 1.086861 1.086861 1.086861 R3 1.091731 1.091758 1.091782 1.091804 1.091824 R4 1.093765 1.093859 1.093952 1.094044 1.094134 R5 1.364892 1.365016 1.365120 1.365205 1.365269 R6 1.192205 1.192111 1.192023 1.191939 1.191860 R7 1.102698 1.102791 1.102884 1.102978 1.103072 A1 106.083106 106.086193 106.090420 106.095797 106.102326 A2 110.522976 110.502070 110.480676 110.458843 110.436623 A3 110.694783 110.734191 110.772121 110.808511 110.843304 A4 109.849386 109.854756 109.860540 109.866694 109.873169 A5 109.494204 109.483253 109.472655 109.462439 109.452630 A6 110.115722 110.100425 110.085228 110.070156 110.055228 A7 115.957141 115.880259 115.802279 115.723587 115.644594 A8 124.295313 124.262620 124.231197 124.201084 124.172311 A9 112.287817 112.334611 112.378947 112.420754 112.459979 A10 123.288030 123.287542 123.287578 123.288117 123.289144 D1 -178.707488 -179.172653 -179.638026 179.896730 179.431949 D2 -59.678190 -60.146356 -60.613826 -61.080286 -61.545432 D3 62.595664 62.120663 61.645128 61.169392 60.693783 D4 84.999978 85.999979 86.999981 87.999983 88.999984 D5 -99.017433 -97.799228 -96.579366 -95.358432 -94.137025 D6 175.552265 175.795359 176.040016 176.285604 176.531476 91 92 93 94 95 Eigenvalues -- -0.122583 -0.122573 -0.122576 -0.122592 -0.122620 R1 1.437230 1.437116 1.437003 1.436892 1.436782 R2 1.086861 1.086862 1.086863 1.086863 1.086864 R3 1.091841 1.091855 1.091868 1.091878 1.091886 R4 1.094222 1.094309 1.094393 1.094475 1.094554 R5 1.365314 1.365337 1.365341 1.365324 1.365287 R6 1.191786 1.191718 1.191654 1.191597 1.191544 R7 1.103166 1.103260 1.103354 1.103448 1.103541 A1 106.109999 106.118804 106.128718 106.139708 106.151737 A2 110.414068 110.391230 110.368161 110.344913 110.321537 A3 110.876456 110.907930 110.937701 110.965759 110.992099 A4 109.879919 109.886894 109.894042 109.901312 109.908651 A5 109.443253 109.434329 109.425879 109.417925 109.410481 A6 110.040469 110.025899 110.011540 109.997415 109.983544 A7 115.565725 115.487424 115.410142 115.334343 115.260488 A8 124.144896 124.118849 124.094166 124.070831 124.048816 A9 112.496587 112.530562 112.561911 112.590659 112.616855 A10 123.290640 123.292586 123.294966 123.297758 123.300943 D1 178.968002 178.505265 178.044087 177.584797 177.127751 D2 -62.008928 -62.470437 -62.929659 -63.386319 -63.840119 D3 60.218672 59.744437 59.271424 58.799966 58.330423 D4 89.999986 90.999988 91.999989 92.999991 93.999993 D5 -92.915754 -91.695242 -90.476124 -89.259035 -88.044602 D6 176.776975 177.021432 177.264166 177.504493 177.741742 96 97 98 99 100 Eigenvalues -- -0.122661 -0.122714 -0.122779 -0.122855 -0.122943 R1 1.436674 1.436567 1.436461 1.436356 1.436252 R2 1.086866 1.086867 1.086868 1.086870 1.086872 R3 1.091891 1.091895 1.091896 1.091895 1.091892 R4 1.094630 1.094703 1.094773 1.094839 1.094902 R5 1.365229 1.365152 1.365055 1.364938 1.364803 R6 1.191497 1.191455 1.191419 1.191388 1.191362 R7 1.103633 1.103725 1.103816 1.103906 1.103995 A1 106.164758 106.178718 106.193556 106.209208 106.225607 A2 110.298086 110.274610 110.251157 110.227776 110.204511 A3 111.016730 111.039668 111.060941 111.080584 111.098638 A4 109.916008 109.923335 109.930579 109.937694 109.944638 A5 109.403562 109.397177 109.391336 109.386046 109.381306 A6 109.969950 109.956652 109.943670 109.931025 109.918733 A7 115.189030 115.120406 115.055024 114.993264 114.935469 A8 124.028084 124.008585 123.990260 123.973043 123.956859 A9 112.640564 112.661869 112.680868 112.697673 112.712406 A10 123.304504 123.308425 123.312692 123.317294 123.322220 D1 176.673318 176.221829 175.773564 175.328796 174.887802 D2 -64.290752 -64.737950 -65.181506 -65.621213 -66.056863 D3 57.863173 57.398556 56.936863 56.478380 56.023402 D4 94.999994 95.999996 96.999997 97.999999 99.000000 D5 -86.833427 -85.626085 -84.423113 -83.225014 -82.032245 D6 177.975269 178.204458 178.428731 178.647556 178.860440 101 102 103 104 105 Eigenvalues -- -0.123043 -0.123153 -0.123273 -0.123403 -0.123543 R1 1.436150 1.436049 1.435949 1.435850 1.435753 R2 1.086874 1.086876 1.086878 1.086880 1.086883 R3 1.091888 1.091881 1.091873 1.091864 1.091852 R4 1.094961 1.095016 1.095066 1.095113 1.095156 R5 1.364650 1.364478 1.364290 1.364085 1.363865 R6 1.191341 1.191325 1.191313 1.191306 1.191304 R7 1.104082 1.104168 1.104252 1.104334 1.104415 A1 106.242683 106.260361 106.278566 106.297227 106.316277 A2 110.181404 110.158491 110.135805 110.113376 110.091230 A3 111.115152 111.130188 111.143812 111.156088 111.167087 A4 109.951371 109.957854 109.964053 109.969940 109.975495 A5 109.377115 109.373473 109.370372 109.367802 109.365745 A6 109.906809 109.895269 109.884123 109.873382 109.863053 A7 114.881943 114.832950 114.788713 114.749414 114.715190 A8 123.941629 123.927264 123.913673 123.900767 123.888452 A9 112.725199 112.736193 112.745535 112.753374 112.759858 A10 123.327463 123.333015 123.338872 123.345028 123.351480 D1 174.450786 174.017841 173.589015 173.164404 172.744080 D2 -66.488315 -66.915550 -67.338585 -67.757383 -68.171923 D3 55.572152 55.124736 54.681220 54.241722 53.806339 D4 100.000001 101.000002 102.000003 103.000003 104.000004 D5 -80.845230 -79.664362 -78.489995 -77.322431 -76.161925 D6 179.066931 179.266608 179.459093 179.644061 179.821241 106 107 108 109 110 Eigenvalues -- -0.123693 -0.123851 -0.124018 -0.124192 -0.124375 R1 1.435657 1.435562 1.435469 1.435378 1.435288 R2 1.086885 1.086888 1.086891 1.086894 1.086897 R3 1.091840 1.091825 1.091810 1.091793 1.091776 R4 1.095194 1.095228 1.095258 1.095283 1.095305 R5 1.363630 1.363381 1.363118 1.362844 1.362558 R6 1.191306 1.191312 1.191321 1.191334 1.191351 R7 1.104494 1.104570 1.104645 1.104717 1.104787 A1 106.335643 106.355245 106.375030 106.394950 106.414932 A2 110.069388 110.047865 110.026696 110.005893 109.985467 A3 111.176887 111.185571 111.193219 111.199883 111.205639 A4 109.980694 109.985516 109.989942 109.993978 109.997621 A5 109.364189 109.363122 109.362513 109.362329 109.362554 A6 109.853141 109.843657 109.834588 109.825942 109.817722 A7 114.686136 114.662316 114.643708 114.630297 114.622051 A8 123.876635 123.865223 123.854127 123.843277 123.832587 A9 112.765136 112.769354 112.772642 112.775138 112.776957 A10 123.358228 123.365273 123.372624 123.380265 123.388216 D1 172.327953 171.915792 171.507709 171.103825 170.703866 D2 -68.582354 -68.988967 -69.391690 -69.790412 -70.185447 D3 53.374998 52.947488 52.523945 52.104533 51.689003 D4 105.000004 106.000005 107.000005 108.000005 109.000005 D5 -75.008690 -73.862903 -72.724652 -71.593983 -70.470926 D6 179.990401 -179.848645 -179.695992 -179.551689 -179.415765 111 112 113 114 115 Eigenvalues -- -0.124564 -0.124761 -0.124964 -0.125173 -0.125387 R1 1.435200 1.435114 1.435030 1.434948 1.434868 R2 1.086900 1.086904 1.086907 1.086911 1.086915 R3 1.091757 1.091737 1.091717 1.091695 1.091673 R4 1.095322 1.095335 1.095344 1.095350 1.095351 R5 1.362261 1.361954 1.361639 1.361316 1.360985 R6 1.191371 1.191394 1.191420 1.191448 1.191479 R7 1.104854 1.104919 1.104982 1.105041 1.105099 A1 106.434886 106.454764 106.474572 106.494278 106.513745 A2 109.965430 109.945801 109.926603 109.907844 109.889519 A3 111.210606 111.214845 111.218368 111.221226 111.223586 A4 110.000831 110.003611 110.006004 110.008019 110.009589 A5 109.363184 109.364184 109.365489 109.367065 109.368947 A6 109.809927 109.802555 109.795590 109.789027 109.782872 A7 114.618848 114.620613 114.627204 114.638476 114.654240 A8 123.821964 123.811352 123.800694 123.789936 123.778989 A9 112.778233 112.779074 112.779590 112.779878 112.780041 A10 123.396477 123.405042 123.413894 123.423023 123.432451 D1 170.307183 169.913682 169.524201 169.138692 168.755386 D2 -70.577540 -70.966796 -71.352310 -71.734134 -72.114199 D3 51.276697 50.867562 50.462506 50.061514 49.662767 D4 110.000005 111.000005 112.000005 113.000004 114.000004 D5 -69.355525 -68.247754 -67.147451 -66.054523 -64.969011 D6 -179.288269 -179.169172 -179.058296 -178.955541 -178.860951 116 117 118 119 120 Eigenvalues -- -0.125607 -0.125831 -0.126060 -0.126292 -0.126529 R1 1.434790 1.434714 1.434641 1.434569 1.434500 R2 1.086918 1.086923 1.086927 1.086932 1.086936 R3 1.091651 1.091628 1.091604 1.091581 1.091557 R4 1.095349 1.095343 1.095334 1.095321 1.095305 R5 1.360648 1.360306 1.359959 1.359608 1.359253 R6 1.191512 1.191547 1.191584 1.191622 1.191662 R7 1.105153 1.105205 1.105254 1.105300 1.105344 A1 106.532882 106.551793 106.570582 106.589034 106.606850 A2 109.871635 109.854217 109.837276 109.820793 109.804764 A3 111.225559 111.227051 111.227979 111.228591 111.229207 A4 110.010685 110.011417 110.011879 110.011946 110.011449 A5 109.371134 109.373512 109.375981 109.378634 109.381597 A6 109.777122 109.771753 109.766743 109.762102 109.757850 A7 114.674302 114.698499 114.726659 114.758517 114.793772 A8 123.767786 123.756332 123.744633 123.732592 123.720093 A9 112.780173 112.780341 112.780599 112.781016 112.781672 A10 123.442180 123.452157 123.462341 123.472780 123.483536 D1 168.373297 167.994467 167.620585 167.248339 166.873488 D2 -72.493571 -72.870006 -73.241635 -73.612052 -73.985877 D3 49.265273 48.871204 48.482351 48.095286 47.705620 D4 115.000004 116.000003 117.000003 118.000003 119.000002 D5 -63.890855 -62.819695 -61.755183 -60.697409 -59.646533 D6 -178.774464 -178.695685 -178.624233 -178.560209 -178.503793 121 122 123 124 125 Eigenvalues -- -0.126768 -0.127010 -0.127255 -0.127501 -0.127750 R1 1.434434 1.434370 1.434308 1.434249 1.434191 R2 1.086941 1.086946 1.086952 1.086957 1.086962 R3 1.091533 1.091508 1.091483 1.091460 1.091436 R4 1.095286 1.095264 1.095240 1.095212 1.095181 R5 1.358895 1.358537 1.358177 1.357815 1.357453 R6 1.191704 1.191746 1.191789 1.191834 1.191880 R7 1.105385 1.105423 1.105458 1.105492 1.105522 A1 106.624242 106.641710 106.659029 106.675212 106.690514 A2 109.789215 109.774153 109.759525 109.745372 109.731715 A3 111.229621 111.229368 111.228717 111.228627 111.228855 A4 110.010565 110.009630 110.008502 110.006597 110.004113 A5 109.384702 109.387657 109.390588 109.393952 109.397566 A6 109.753949 109.750338 109.747033 109.744112 109.741537 A7 114.832260 114.873907 114.918464 114.965386 115.014547 A8 123.707193 123.694047 123.680566 123.666425 123.651707 A9 112.782599 112.783788 112.785278 112.787180 112.789522 A10 123.494521 123.505585 123.516790 123.528381 123.540242 D1 166.499482 166.133305 165.770709 165.398918 165.021638 D2 -74.359308 -74.724671 -75.086538 -75.458933 -75.837752 D3 47.316992 46.936694 46.560313 46.174588 45.783428 D4 120.000002 121.000001 122.000001 123.000000 124.000000 D5 -58.602000 -57.562948 -56.529460 -55.502540 -54.481505 D6 -178.454376 -178.411008 -178.373784 -178.343813 -178.320346 126 127 128 129 130 Eigenvalues -- -0.127999 -0.128250 -0.128501 -0.128753 -0.129004 R1 1.434137 1.434086 1.434037 1.433989 1.433944 R2 1.086968 1.086976 1.086982 1.086988 1.086995 R3 1.091412 1.091386 1.091363 1.091342 1.091319 R4 1.095148 1.095114 1.095076 1.095035 1.094994 R5 1.357092 1.356735 1.356376 1.356016 1.355662 R6 1.191925 1.191970 1.192016 1.192065 1.192112 R7 1.105550 1.105575 1.105598 1.105619 1.105637 A1 106.706382 106.722740 106.737372 106.750031 106.763866 A2 109.718511 109.705689 109.693348 109.681576 109.670186 A3 111.228047 111.226348 111.225834 111.226697 111.226056 A4 110.001932 109.999975 109.996985 109.992893 109.989484 A5 109.400702 109.403442 109.406800 109.410797 109.413989 A6 109.739160 109.736979 109.735195 109.733816 109.732538 A7 115.066189 115.120145 115.175502 115.231999 115.290435 A8 123.636890 123.621937 123.606146 123.589428 123.572847 A9 112.792203 112.795206 112.798733 112.802874 112.807370 A10 123.551957 123.563576 123.575666 123.588221 123.600351 D1 164.658125 164.305636 163.935578 163.546030 163.177000 D2 -76.201874 -76.554219 -76.926105 -77.319631 -77.690939 D3 45.406841 45.041955 44.659139 44.256490 43.875455 D4 125.000000 125.999999 126.999999 127.999998 128.999998 D5 -53.464534 -52.451396 -51.444701 -50.443999 -49.446064 D6 -178.301374 -178.286646 -178.279042 -178.278067 -178.280166 131 132 133 134 135 Eigenvalues -- -0.129256 -0.129506 -0.129756 -0.130005 -0.130252 R1 1.433904 1.433865 1.433826 1.433791 1.433760 R2 1.087004 1.087012 1.087018 1.087025 1.087038 R3 1.091293 1.091270 1.091253 1.091232 1.091206 R4 1.094952 1.094907 1.094857 1.094808 1.094760 R5 1.355315 1.354967 1.354616 1.354273 1.353944 R6 1.192157 1.192203 1.192253 1.192301 1.192343 R7 1.105651 1.105665 1.105677 1.105686 1.105692 A1 106.779666 106.793096 106.802718 106.814176 106.829699 A2 109.658972 109.648300 109.638443 109.628842 109.619003 A3 111.223324 111.222390 111.224447 111.224516 111.220859 A4 109.987096 109.983416 109.977786 109.973192 109.970607 A5 109.416147 109.419120 109.423367 109.426530 109.427926 A6 109.731281 109.730437 109.730124 109.729812 109.729296 A7 115.351040 115.412112 115.473014 115.535421 115.600222 A8 123.556640 123.539445 123.520760 123.502505 123.485386 A9 112.812083 112.817354 112.823423 112.829795 112.836170 A10 123.611923 123.624083 123.637098 123.649415 123.660550 D1 162.834565 162.466549 162.058038 161.676165 161.340394 D2 -78.033207 -78.403676 -78.818722 -79.204696 -79.539963 D3 43.522235 43.142886 42.722147 42.329350 41.984398 D4 129.999998 130.999997 131.999997 132.999997 133.999996 D5 -48.449389 -47.459139 -46.475539 -45.493528 -44.509935 D6 -178.283675 -178.294293 -178.312268 -178.332024 -178.350053 136 137 138 139 140 Eigenvalues -- -0.130497 -0.130740 -0.130981 -0.131219 -0.131454 R1 1.433731 1.433701 1.433674 1.433654 1.433633 R2 1.087048 1.087053 1.087062 1.087077 1.087089 R3 1.091184 1.091170 1.091152 1.091127 1.091106 R4 1.094709 1.094653 1.094598 1.094545 1.094489 R5 1.353613 1.353276 1.352951 1.352643 1.352333 R6 1.192388 1.192439 1.192485 1.192525 1.192568 R7 1.105696 1.105701 1.105702 1.105699 1.105696 A1 106.842201 106.848900 106.858283 106.873446 106.884731 A2 109.609800 109.601821 109.593856 109.585115 109.577198 A3 111.219572 111.222890 111.223645 111.219515 111.218443 A4 109.966491 109.959615 109.954148 109.951336 109.946702 A5 109.430326 109.434583 109.437502 109.438239 109.440200 A6 109.729206 109.729782 109.730243 109.730305 109.730822 A7 115.664624 115.727472 115.791597 115.858366 115.923864 A8 123.467149 123.446826 123.427307 123.409613 123.390603 A9 112.843075 112.850941 112.858981 112.866800 112.875140 A10 123.672416 123.685572 123.697743 123.708218 123.719608 D1 160.971369 160.541852 160.144798 159.805142 159.423386 D2 -79.911706 -80.349914 -80.752427 -81.091467 -81.476570 D3 41.605493 41.164808 40.758004 40.410447 40.019961 D4 134.999996 135.999996 136.999996 137.999995 138.999994 D5 -43.532601 -42.562661 -41.593017 -40.619861 -39.652848 D6 -178.375011 -178.408148 -178.441641 -178.471276 -178.507708 141 142 143 144 145 Eigenvalues -- -0.131686 -0.131915 -0.132140 -0.132362 -0.132579 R1 1.433611 1.433594 1.433581 1.433568 1.433554 R2 1.087095 1.087106 1.087123 1.087136 1.087145 R3 1.091095 1.091079 1.091055 1.091038 1.091028 R4 1.094429 1.094370 1.094314 1.094254 1.094192 R5 1.352016 1.351714 1.351429 1.351141 1.350850 R6 1.192617 1.192660 1.192697 1.192738 1.192783 R7 1.105694 1.105689 1.105679 1.105670 1.105662 A1 106.889436 106.897930 106.912086 106.921567 106.925932 A2 109.570820 109.564042 109.556190 109.549431 109.544051 A3 111.222471 111.223257 111.219570 111.219495 111.223251 A4 109.939174 109.933441 109.930101 109.924747 109.917330 A5 109.444075 109.446393 109.446824 109.448594 109.451645 A6 109.732029 109.732978 109.733496 109.734494 109.736008 A7 115.986911 116.051284 116.118010 116.182651 116.244963 A8 123.369301 123.349282 123.331176 123.311560 123.290184 A9 112.884475 112.893791 112.902797 112.912359 112.922711 A10 123.732428 123.743937 123.753749 123.764610 123.776501 D1 158.976051 158.566583 158.205110 157.795292 157.335588 D2 -81.933656 -82.348770 -82.710363 -83.124798 -83.593777 D3 39.562736 39.144767 38.776127 38.358349 37.890110 D4 139.999995 140.999995 141.999994 142.999993 143.999994 D5 -38.692807 -37.731835 -36.767174 -35.808538 -34.854658 D6 -178.551857 -178.595003 -178.634090 -178.679845 -178.730869 146 147 148 149 150 Eigenvalues -- -0.132792 -0.133001 -0.133205 -0.133405 -0.133599 R1 1.433544 1.433537 1.433530 1.433523 1.433520 R2 1.087159 1.087177 1.087192 1.087205 1.087222 R3 1.091012 1.090991 1.090977 1.090966 1.090950 R4 1.094131 1.094072 1.094010 1.093947 1.093885 R5 1.350574 1.350313 1.350049 1.349788 1.349541 R6 1.192822 1.192857 1.192895 1.192935 1.192969 R7 1.105651 1.105637 1.105623 1.105610 1.105594 A1 106.934704 106.947017 106.954928 106.960543 106.969910 A2 109.537840 109.530779 109.524862 109.519641 109.513430 A3 111.223572 111.221312 111.222372 111.225144 111.225293 A4 109.911792 109.907611 109.901698 109.894946 109.889623 A5 109.453180 109.453653 109.455235 109.457251 109.458178 A6 109.737163 109.738030 109.739308 109.740801 109.741939 A7 116.308640 116.373590 116.436170 116.497257 116.559348 A8 123.270423 123.251966 123.232127 123.211558 123.192463 A9 112.932867 112.942807 112.953263 112.964133 112.974743 A10 123.786913 123.796166 123.806338 123.816824 123.826033 D1 156.911762 156.509766 156.062973 155.589460 155.137210 D2 -84.022552 -84.426307 -84.878836 -85.360026 -85.816632 D3 37.458818 37.049925 36.595715 36.114702 35.655448 D4 144.999994 145.999993 146.999993 147.999993 148.999993 D5 -33.899197 -32.941539 -31.988793 -31.038203 -30.086097 D6 -178.780167 -178.827047 -178.879366 -178.934079 -178.987129 151 152 153 154 155 Eigenvalues -- -0.133789 -0.133973 -0.134151 -0.134324 -0.134491 R1 1.433518 1.433516 1.433514 1.433515 1.433516 R2 1.087242 1.087259 1.087277 1.087298 1.087320 R3 1.090934 1.090921 1.090908 1.090893 1.090878 R4 1.093824 1.093762 1.093699 1.093638 1.093577 R5 1.349303 1.349067 1.348838 1.348619 1.348408 R6 1.193001 1.193036 1.193069 1.193099 1.193128 R7 1.105576 1.105559 1.105541 1.105522 1.105502 A1 106.980503 106.988216 106.996077 107.006222 107.016540 A2 109.506769 109.500877 109.494803 109.487859 109.480591 A3 111.224790 111.226478 111.228334 111.228927 111.229790 A4 109.884683 109.878715 109.872757 109.867556 109.862339 A5 109.458780 109.460004 109.461162 109.461776 109.462398 A6 109.742934 109.744160 109.745308 109.746170 109.746923 A7 116.621476 116.681613 116.741115 116.800910 116.860035 A8 123.173935 123.154564 123.135360 123.117142 123.099140 A9 112.985273 112.996144 113.007056 113.017751 113.028404 A10 123.834715 123.843899 123.852840 123.860959 123.868868 D1 154.681081 154.191645 153.687704 153.184273 152.662831 D2 -86.276203 -86.771544 -87.281392 -87.788993 -88.314704 D3 35.192318 34.695659 34.184384 33.673584 33.144500 D4 149.999993 150.999992 151.999993 152.999992 153.999992 D5 -29.133592 -28.183928 -27.234680 -26.284482 -25.334556 D6 -179.039744 -179.095509 -179.151740 -179.206927 -179.262418 156 157 158 159 160 Eigenvalues -- -0.134652 -0.134808 -0.134956 -0.135099 -0.135236 R1 1.433517 1.433518 1.433519 1.433520 1.433521 R2 1.087342 1.087366 1.087392 1.087420 1.087449 R3 1.090864 1.090850 1.090834 1.090818 1.090802 R4 1.093515 1.093455 1.093395 1.093335 1.093276 R5 1.348202 1.348004 1.347815 1.347633 1.347458 R6 1.193157 1.193185 1.193210 1.193234 1.193257 R7 1.105482 1.105462 1.105441 1.105420 1.105398 A1 107.026147 107.036820 107.048970 107.061702 107.075285 A2 109.473238 109.465153 109.456095 109.446264 109.435465 A3 111.231576 111.233176 111.234432 111.236029 111.237905 A4 109.856813 109.851544 109.846621 109.841733 109.836935 A5 109.463225 109.463911 109.464433 109.465019 109.465662 A6 109.747630 109.748103 109.748281 109.748224 109.747882 A7 116.918010 116.975637 117.033103 117.089957 117.146291 A8 123.081013 123.063389 123.046405 123.029701 123.013331 A9 113.039103 113.049652 113.059974 113.070143 113.080121 A10 123.876824 123.884383 123.891481 123.898411 123.905156 D1 152.115182 151.550693 150.968481 150.358957 149.719810 D2 -88.867445 -89.436510 -90.022571 -90.635993 -91.278976 D3 32.588870 32.016013 31.424910 30.805857 30.156418 D4 154.999992 155.999992 156.999992 157.999992 158.999992 D5 -24.385545 -23.436201 -22.486219 -21.536135 -20.585761 D6 -179.318925 -179.375066 -179.430504 -179.485829 -179.540834 161 162 163 164 165 Eigenvalues -- -0.135365 -0.135489 -0.135605 -0.135715 -0.135818 R1 1.433521 1.433519 1.433516 1.433511 1.433504 R2 1.087480 1.087514 1.087551 1.087591 1.087635 R3 1.090784 1.090764 1.090743 1.090720 1.090694 R4 1.093219 1.093162 1.093107 1.093053 1.093000 R5 1.347291 1.347132 1.346980 1.346837 1.346701 R6 1.193279 1.193299 1.193317 1.193334 1.193349 R7 1.105377 1.105355 1.105333 1.105312 1.105290 A1 107.090526 107.107498 107.126214 107.147177 107.170887 A2 109.423281 109.409533 109.394043 109.376430 109.356275 A3 111.239686 111.241485 111.243469 111.245533 111.247606 A4 109.832424 109.828169 109.824120 109.820351 109.816924 A5 109.466278 109.466928 109.467692 109.468577 109.469610 A6 109.747150 109.745990 109.744366 109.742195 109.739389 A7 117.202468 117.258495 117.314334 117.370174 117.426186 A8 122.997548 122.982317 122.967563 122.953379 122.939839 A9 113.089802 113.099164 113.108191 113.116820 113.124992 A10 123.911567 123.917700 123.923651 123.929389 123.934903 D1 149.051196 148.347910 147.603702 146.814259 145.974121 D2 -91.950892 -92.657042 -93.403828 -94.195396 -95.037080 D3 29.476567 28.760907 28.002988 27.198232 26.340873 D4 159.999992 160.999992 161.999992 162.999992 163.999992 D5 -19.634559 -18.682447 -17.729397 -16.775076 -15.819139 D6 -179.594922 -179.648002 -179.700044 -179.750676 -179.799516 166 167 168 169 170 Eigenvalues -- -0.135915 -0.136004 -0.136087 -0.136163 -0.136232 R1 1.433494 1.433480 1.433463 1.433441 1.433415 R2 1.087683 1.087736 1.087795 1.087860 1.087932 R3 1.090665 1.090632 1.090594 1.090551 1.090501 R4 1.092950 1.092901 1.092856 1.092812 1.092772 R5 1.346574 1.346454 1.346342 1.346239 1.346144 R6 1.193362 1.193373 1.193382 1.193389 1.193394 R7 1.105269 1.105247 1.105227 1.105206 1.105187 A1 107.197689 107.228070 107.262666 107.302111 107.347053 A2 109.333183 109.306672 109.276160 109.241029 109.200625 A3 111.249743 111.251945 111.254162 111.256370 111.258556 A4 109.813841 109.811131 109.808845 109.807013 109.805657 A5 109.470861 109.472390 109.474257 109.476539 109.479325 A6 109.735873 109.731559 109.726344 109.720133 109.712834 A7 117.482437 117.539018 117.596038 117.653521 117.711399 A8 122.926934 122.914688 122.903159 122.892382 122.882385 A9 113.132668 113.139799 113.146329 113.152210 113.157402 A10 123.940242 123.945434 123.950482 123.955402 123.960213 D1 145.075843 144.111679 143.073609 141.952720 140.739703 D2 -95.936342 -96.900887 -97.938637 -99.058453 -100.269620 D3 25.423130 24.436871 23.373630 22.224006 20.978170 D4 164.999992 165.999992 166.999993 167.999993 168.999993 D5 -14.861331 -13.901304 -12.938598 -11.972734 -11.003203 D6 -179.846283 -179.890590 -179.931929 -179.969768 -180.003543 171 172 173 174 175 Eigenvalues -- -0.136295 -0.136351 -0.136400 -0.136444 -0.136480 R1 1.433383 1.433348 1.433307 1.433264 1.433219 R2 1.088011 1.088100 1.088199 1.088307 1.088426 R3 1.090443 1.090377 1.090301 1.090214 1.090116 R4 1.092736 1.092703 1.092674 1.092650 1.092630 R5 1.346056 1.345978 1.345907 1.345845 1.345792 R6 1.193397 1.193398 1.193397 1.193394 1.193391 R7 1.105168 1.105150 1.105133 1.105118 1.105104 A1 107.398196 107.456221 107.521706 107.595057 107.676404 A2 109.154250 109.101216 109.040901 108.972825 108.896746 A3 111.260679 111.262691 111.264551 111.266214 111.267637 A4 109.804800 109.804447 109.804585 109.805174 109.806146 A5 109.482707 109.486784 109.491659 109.497428 109.504175 A6 109.704366 109.694674 109.683739 109.671596 109.658346 A7 117.769492 117.827449 117.884686 117.940346 117.993279 A8 122.873207 122.864887 122.857455 122.850937 122.845351 A9 113.161870 113.165596 113.168579 113.170850 113.172465 A10 123.964916 123.969497 123.973929 123.978164 123.982130 D1 139.425615 138.002388 136.463659 134.806031 133.030438 D2 -101.581055 -103.000826 -104.535357 -106.188154 -107.958465 D3 19.626630 18.160780 16.573763 14.861802 13.025634 D4 169.999993 170.999993 171.999994 172.999994 173.999994 D5 -10.029438 -9.050858 -8.066930 -7.077217 -6.081453 D6 179.967375 179.943628 179.925809 179.914402 179.909702 176 177 178 179 180 Eigenvalues -- -0.136511 -0.136536 -0.136555 -0.136569 -0.136577 R1 1.433173 1.433131 1.433094 1.433066 1.433047 R2 1.088554 1.088691 1.088836 1.088985 1.089137 R3 1.090006 1.089884 1.089753 1.089613 1.089466 R4 1.092615 1.092604 1.092597 1.092593 1.092592 R5 1.345747 1.345711 1.345683 1.345663 1.345652 R6 1.193386 1.193381 1.193377 1.193373 1.193371 R7 1.105092 1.105082 1.105075 1.105069 1.105065 A1 107.765481 107.861532 107.963333 108.069289 108.177666 A2 108.812772 108.721457 108.623791 108.521144 108.415060 A3 111.268791 111.269667 111.270270 111.270627 111.270770 A4 109.807405 109.808822 109.810248 109.811523 109.812500 A5 109.511961 109.520810 109.530724 109.541670 109.553594 A6 109.644169 109.629324 109.614130 109.598928 109.584037 A7 118.042055 118.085047 118.120621 118.147318 118.164065 A8 122.840702 122.836981 122.834167 122.832225 122.831121 A9 113.173509 113.174097 113.174353 113.174401 113.174339 A10 123.985737 123.988880 123.991450 123.993359 123.994535 D1 131.143344 129.157588 127.091234 124.966120 122.804589 D2 -109.840075 -111.820462 -113.881928 -116.003001 -118.161656 D3 11.071793 9.013531 6.869641 4.662972 2.416999 D4 174.999994 175.999994 176.999993 177.999993 178.999992 D5 -5.079645 -4.072150 -3.059623 -2.043051 -1.023581 D6 179.911704 179.920011 179.933898 179.952273 179.973862 181 182 183 184 185 Eigenvalues -- -0.136580 -0.136577 -0.136569 -0.136555 -0.136536 R1 1.433040 1.433044 1.433059 1.433084 1.433118 R2 1.089289 1.089439 1.089585 1.089726 1.089860 R3 1.089316 1.089163 1.089011 1.088861 1.088713 R4 1.092593 1.092596 1.092601 1.092609 1.092619 R5 1.345648 1.345653 1.345665 1.345686 1.345715 R6 1.193369 1.193370 1.193372 1.193375 1.193379 R7 1.105064 1.105065 1.105068 1.105073 1.105080 A1 108.286813 108.395325 108.502052 108.605953 108.705919 A2 108.307057 108.198480 108.090493 107.984213 107.880887 A3 111.270722 111.270491 111.270065 111.269413 111.268496 A4 109.813078 109.813212 109.812924 109.812291 109.811430 A5 109.566422 109.580062 109.594387 109.609211 109.624279 A6 109.569716 109.556145 109.543439 109.531671 109.520912 A7 118.170250 118.165706 118.150620 118.125467 118.091022 A8 122.830831 122.831342 122.832657 122.834794 122.837780 A9 113.174236 113.174129 113.174029 113.173920 113.173759 A10 123.994933 123.994526 123.993301 123.991259 123.988419 D1 120.626831 118.449418 116.286148 114.150922 112.060509 D2 -120.337922 -122.515319 -124.680014 -126.817951 -128.912116 D3 0.153031 -2.111345 -4.361420 -6.582356 -8.756296 D4 179.999992 -179.000009 -178.000010 -177.000011 -176.000012 D5 -0.002459 1.019036 2.039567 3.057663 4.071762 D6 179.997282 -179.978882 -179.956117 -179.936052 -179.920421 186 187 188 189 190 Eigenvalues -- -0.136511 -0.136480 -0.136443 -0.136400 -0.136350 R1 1.433160 1.433206 1.433255 1.433304 1.433350 R2 1.089986 1.090101 1.090204 1.090296 1.090375 R3 1.088572 1.088437 1.088312 1.088197 1.088093 R4 1.092632 1.092649 1.092669 1.092693 1.092721 R5 1.345751 1.345797 1.345851 1.345913 1.345983 R6 1.193384 1.193389 1.193393 1.193397 1.193398 R7 1.105090 1.105102 1.105117 1.105132 1.105150 A1 108.800700 108.888967 108.969626 109.041896 109.105574 A2 107.781950 107.688905 107.603090 107.525435 107.456342 A3 111.267293 111.265795 111.264050 111.262097 111.260017 A4 109.810474 109.809576 109.808836 109.808382 109.808266 A5 109.639270 109.653845 109.667658 109.680454 109.692033 A6 109.511231 109.502700 109.495331 109.489121 109.483986 A7 118.048400 117.999093 117.944789 117.887264 117.828026 A8 122.841641 122.846413 122.852108 122.858714 122.866237 A9 113.173474 113.172891 113.171895 113.170311 113.168016 A10 123.984831 123.980640 123.975948 123.970939 123.965727 D1 110.035148 108.096955 106.265470 104.555359 102.973453 D2 -130.941970 -132.885064 -134.721545 -136.436451 -138.022732 D3 -10.861743 -12.875242 -14.776086 -16.548754 -18.186036 D4 -175.000013 -174.000013 -173.000014 -172.000014 -171.000014 D5 5.080429 6.082616 7.077955 8.066640 9.049371 D6 -179.910814 -179.908393 -179.913564 -179.926111 -179.945257 191 192 193 194 195 Eigenvalues -- -0.136294 -0.136232 -0.136163 -0.136087 -0.136004 R1 1.433391 1.433425 1.433454 1.433477 1.433495 R2 1.090444 1.090503 1.090554 1.090597 1.090635 R3 1.088000 1.087918 1.087845 1.087781 1.087723 R4 1.092752 1.092788 1.092826 1.092868 1.092912 R5 1.346061 1.346147 1.346242 1.346344 1.346454 R6 1.193398 1.193395 1.193391 1.193384 1.193376 R7 1.105168 1.105187 1.105207 1.105227 1.105248 A1 109.160916 109.208574 109.249416 109.284371 109.314358 A2 107.395656 107.342831 107.297051 107.257401 107.222967 A3 111.257885 111.255741 111.253618 111.251539 111.249503 A4 109.808534 109.809224 109.810350 109.811916 109.813921 A5 109.702313 109.711273 109.718959 109.725465 109.730897 A6 109.479820 109.476486 109.473845 109.471764 109.470130 A7 117.768294 117.708829 117.650054 117.592114 117.534954 A8 122.874628 122.883860 122.893892 122.904692 122.916223 A9 113.164925 113.161016 113.156309 113.150851 113.144708 A10 123.960442 123.955124 123.949792 123.944423 123.938986 D1 101.518825 100.185749 98.964122 97.842097 96.807564 D2 -139.481166 -140.817357 -142.041353 -143.164987 -144.200378 D3 -19.688934 -21.063574 -22.320690 -23.472858 -24.532924 D4 -170.000014 -169.000014 -168.000014 -167.000014 -166.000013 D5 10.026987 11.000189 11.969585 12.935615 13.898671 D6 -179.970071 180.000225 179.966304 179.928653 179.887708 196 197 198 199 200 Eigenvalues -- -0.135914 -0.135818 -0.135715 -0.135605 -0.135488 R1 1.433509 1.433519 1.433525 1.433530 1.433532 R2 1.090668 1.090696 1.090722 1.090745 1.090766 R3 1.087671 1.087624 1.087582 1.087543 1.087507 R4 1.092959 1.093008 1.093060 1.093113 1.093167 R5 1.346572 1.346698 1.346832 1.346974 1.347124 R6 1.193365 1.193352 1.193338 1.193322 1.193304 R7 1.105269 1.105290 1.105312 1.105333 1.105355 A1 109.340188 109.362540 109.381975 109.398950 109.413849 A2 107.192930 107.166592 107.143373 107.122792 107.104449 A3 111.247510 111.245560 111.243654 111.241797 111.239991 A4 109.816349 109.819178 109.822381 109.825924 109.829774 A5 109.735369 109.738991 109.741866 109.744089 109.745742 A6 109.468842 109.467823 109.467007 109.466344 109.465789 A7 117.478436 117.422391 117.366651 117.311065 117.255495 A8 122.928456 122.941360 122.954906 122.969063 122.983799 A9 113.137941 113.130613 113.122783 113.114502 113.105820 A10 123.933442 123.927755 123.921895 123.915836 123.909558 D1 95.849225 94.957139 94.122821 93.339067 92.599722 D2 -145.158853 -146.050399 -146.883556 -147.665587 -148.402704 D3 -25.512856 -26.423184 -27.272890 -28.069604 -28.819840 D4 -165.000013 -164.000013 -163.000013 -162.000013 -161.000013 D5 14.859113 15.817291 16.773543 17.728183 18.681491 D6 179.843866 179.797516 179.749032 179.698762 179.647017 201 202 203 204 205 Eigenvalues -- -0.135365 -0.135235 -0.135099 -0.134956 -0.134807 R1 1.433533 1.433532 1.433531 1.433530 1.433528 R2 1.090785 1.090803 1.090819 1.090835 1.090850 R3 1.087474 1.087443 1.087414 1.087388 1.087363 R4 1.093223 1.093280 1.093338 1.093397 1.093457 R5 1.347281 1.347447 1.347621 1.347802 1.347991 R6 1.193284 1.193263 1.193240 1.193216 1.193191 R7 1.105377 1.105398 1.105419 1.105440 1.105461 A1 109.426993 109.438660 109.449087 109.458477 109.467006 A2 107.088001 107.073156 107.059662 107.047301 107.035886 A3 111.238243 111.236554 111.234929 111.233370 111.231880 A4 109.833899 109.838270 109.842859 109.847641 109.852593 A5 109.746900 109.747630 109.747990 109.748033 109.747804 A6 109.465306 109.464866 109.464442 109.464012 109.463557 A7 117.199820 117.143930 117.087731 117.031142 116.974098 A8 122.999083 123.014886 123.031176 123.047923 123.065098 A9 113.096785 113.087439 113.077826 113.067984 113.057951 A10 123.903044 123.896279 123.889251 123.881950 123.874370 D1 91.899489 91.233792 90.598658 89.990651 89.406784 D2 -149.100257 -149.762876 -150.394577 -150.998841 -151.578692 D3 -29.529206 -30.202551 -30.844077 -31.457426 -32.045763 D4 -160.000013 -159.000013 -158.000013 -157.000013 -156.000013 D5 19.633712 20.585058 21.535718 22.485861 23.435642 D6 179.594068 179.540150 179.485474 179.430227 179.374581 206 207 208 209 210 Eigenvalues -- -0.134652 -0.134491 -0.134324 -0.134151 -0.133972 R1 1.433526 1.433524 1.433523 1.433523 1.433523 R2 1.090864 1.090879 1.090893 1.090907 1.090921 R3 1.087339 1.087317 1.087296 1.087276 1.087257 R4 1.093517 1.093578 1.093639 1.093700 1.093762 R5 1.348187 1.348392 1.348603 1.348822 1.349049 R6 1.193164 1.193136 1.193107 1.193076 1.193044 R7 1.105482 1.105502 1.105521 1.105540 1.105558 A1 109.474829 109.482077 109.488868 109.495306 109.501482 A2 107.025254 107.015261 107.005782 106.996705 106.987932 A3 111.230461 111.229116 111.227847 111.226657 111.225548 A4 109.857692 109.862920 109.868256 109.873683 109.879183 A5 109.747346 109.746695 109.745885 109.744948 109.743912 A6 109.463061 109.462510 109.461891 109.461193 109.460407 A7 116.916543 116.858438 116.799752 116.740467 116.680571 A8 123.082668 123.100604 123.118875 123.137447 123.156291 A9 113.047764 113.037456 113.027063 113.016615 113.006146 A10 123.866505 123.858353 123.849913 123.841185 123.832172 D1 88.844455 88.301390 87.775588 87.265285 86.768918 D2 -152.136767 -152.675374 -153.196545 -153.702072 -154.193544 D3 -32.611845 -33.158085 -33.686606 -34.199282 -34.697773 D4 -155.000013 -154.000013 -153.000013 -152.000013 -151.000013 D5 24.385204 25.334686 26.284218 27.233929 28.183944 D6 179.318696 179.262725 179.206814 179.151105 179.095741 211 212 213 214 215 Eigenvalues -- -0.133788 -0.133599 -0.133405 -0.133205 -0.133001 R1 1.433524 1.433527 1.433530 1.433535 1.433542 R2 1.090935 1.090949 1.090964 1.090978 1.090993 R3 1.087239 1.087222 1.087206 1.087190 1.087175 R4 1.093824 1.093886 1.093947 1.094009 1.094070 R5 1.349283 1.349524 1.349772 1.350027 1.350289 R6 1.193011 1.192976 1.192941 1.192905 1.192867 R7 1.105576 1.105592 1.105608 1.105623 1.105637 A1 109.507479 109.513366 109.519209 109.525030 109.530964 A2 106.979376 106.970959 106.962612 106.954309 106.945924 A3 111.224522 111.223580 111.222725 111.221968 111.221277 A4 109.884742 109.890344 109.895974 109.901618 109.907266 A5 109.742801 109.741639 109.740448 109.739237 109.738041 A6 109.459525 109.458539 109.457444 109.456233 109.454903 A7 116.620065 116.558959 116.497268 116.435049 116.372274 A8 123.175373 123.194662 123.214125 123.233728 123.253447 A9 112.995687 112.985266 112.974914 112.964652 112.954527 A10 123.822876 123.813303 123.803460 123.793364 123.782994 D1 86.285109 85.812641 85.350440 84.897992 84.453865 D2 -154.672364 -155.139772 -155.596865 -156.044176 -156.483148 D3 -35.183547 -35.657898 -36.121973 -36.576320 -37.022483 D4 -150.000013 -149.000013 -148.000013 -147.000013 -146.000013 D5 29.134391 30.085394 31.037082 31.989592 32.943063 D6 179.040859 178.986602 178.933111 178.880539 178.829040 216 217 218 219 220 Eigenvalues -- -0.132792 -0.132579 -0.132361 -0.132140 -0.131915 R1 1.433550 1.433559 1.433571 1.433584 1.433599 R2 1.091009 1.091024 1.091041 1.091057 1.091074 R3 1.087161 1.087147 1.087134 1.087122 1.087109 R4 1.094131 1.094192 1.094252 1.094311 1.094370 R5 1.350558 1.350833 1.351115 1.351404 1.351698 R6 1.192829 1.192789 1.192749 1.192708 1.192666 R7 1.105649 1.105661 1.105671 1.105680 1.105688 A1 109.536971 109.543114 109.549449 109.555985 109.562740 A2 106.937454 106.928852 106.920077 106.911101 106.901897 A3 111.220700 111.220218 111.219817 111.219514 111.219315 A4 109.912896 109.918499 109.924069 109.929585 109.935033 A5 109.736876 109.735752 109.734680 109.733677 109.732759 A6 109.453455 109.451885 109.450191 109.448374 109.446433 A7 116.309020 116.245333 116.181261 116.116872 116.052241 A8 123.273238 123.293074 123.312927 123.332763 123.352546 A9 112.944548 112.934747 112.925153 112.915787 112.906671 A10 123.772391 123.761554 123.750489 123.739214 123.727747 D1 84.017100 83.587410 83.164439 82.747461 82.335892 D2 -156.914790 -157.339391 -157.757309 -158.169306 -158.575988 D3 -37.461447 -37.893542 -38.319165 -38.739082 -39.153913 D4 -145.000014 -144.000014 -143.000014 -142.000014 -141.000014 D5 33.897583 34.853319 35.810431 36.769052 37.729330 D6 178.778712 178.729742 178.682307 178.636555 178.592648 221 222 223 224 225 Eigenvalues -- -0.131686 -0.131454 -0.131218 -0.130980 -0.130740 R1 1.433616 1.433634 1.433655 1.433679 1.433704 R2 1.091092 1.091110 1.091128 1.091147 1.091167 R3 1.087098 1.087086 1.087076 1.087065 1.087055 R4 1.094428 1.094485 1.094541 1.094596 1.094650 R5 1.351999 1.352305 1.352617 1.352934 1.353257 R6 1.192624 1.192581 1.192537 1.192493 1.192448 R7 1.105694 1.105698 1.105700 1.105701 1.105700 A1 109.569751 109.577045 109.584634 109.592536 109.600773 A2 106.892435 106.882688 106.872637 106.862263 106.851545 A3 111.219211 111.219198 111.219279 111.219456 111.219719 A4 109.940403 109.945685 109.950863 109.955922 109.960853 A5 109.731938 109.731223 109.730630 109.730172 109.729859 A6 109.444370 109.442186 109.439883 109.437464 109.434932 A7 115.987436 115.922538 115.857640 115.792837 115.728230 A8 123.372249 123.391844 123.411297 123.430580 123.449664 A9 112.897830 112.889286 112.881058 112.873165 112.865625 A10 123.716100 123.704285 123.692322 123.680231 123.668027 D1 81.929426 81.527716 81.130297 80.736780 80.346889 D2 -158.977671 -159.374713 -159.767605 -160.156754 -160.542447 D3 -39.563997 -39.969710 -40.371547 -40.769925 -41.165146 D4 -140.000014 -139.000015 -138.000015 -137.000015 -136.000015 D5 38.691430 39.655521 40.621766 41.590336 42.561413 D6 178.550772 178.511113 178.473850 178.439173 178.407286 226 227 228 229 230 Eigenvalues -- -0.130497 -0.130251 -0.130004 -0.129756 -0.129506 R1 1.433731 1.433761 1.433793 1.433828 1.433865 R2 1.091187 1.091207 1.091228 1.091250 1.091271 R3 1.087046 1.087037 1.087028 1.087019 1.087011 R4 1.094703 1.094755 1.094805 1.094854 1.094901 R5 1.353584 1.353917 1.354253 1.354594 1.354939 R6 1.192402 1.192357 1.192310 1.192264 1.192217 R7 1.105698 1.105693 1.105686 1.105677 1.105666 A1 109.609365 109.618323 109.627662 109.637400 109.647550 A2 106.840465 106.829009 106.817161 106.804908 106.792239 A3 111.220065 111.220490 111.220989 111.221551 111.222166 A4 109.965641 109.970274 109.974736 109.979017 109.983103 A5 109.729705 109.729721 109.729922 109.730318 109.730922 A6 109.432292 109.429547 109.426703 109.423768 109.420747 A7 115.663928 115.600048 115.536717 115.474063 115.412225 A8 123.468523 123.487129 123.505454 123.523476 123.541172 A9 112.858454 112.851668 112.845280 112.839301 112.833742 A10 123.655730 123.643361 123.630940 123.618486 123.606020 D1 79.960314 79.576679 79.195650 78.816960 78.440329 D2 -160.925013 -161.304844 -161.682291 -162.057636 -162.431172 D3 -41.557543 -41.947516 -42.335422 -42.721547 -43.106190 D4 -135.000015 -134.000016 -133.000016 -132.000016 -131.000016 D5 43.535183 44.511828 45.491540 46.474516 47.460958 D6 178.378390 178.352688 178.330392 178.311719 178.296890 231 232 233 234 235 Eigenvalues -- -0.129256 -0.129004 -0.128753 -0.128501 -0.128250 R1 1.433904 1.433946 1.433990 1.434036 1.434086 R2 1.091294 1.091316 1.091339 1.091363 1.091386 R3 1.087003 1.086996 1.086989 1.086982 1.086975 R4 1.094946 1.094990 1.095031 1.095071 1.095108 R5 1.355287 1.355638 1.355992 1.356349 1.356707 R6 1.192170 1.192123 1.192077 1.192030 1.191983 R7 1.105653 1.105637 1.105619 1.105599 1.105576 A1 109.658123 109.669126 109.680569 109.692461 109.704803 A2 106.779143 106.765616 106.751653 106.737251 106.722411 A3 111.222824 111.223513 111.224218 111.224921 111.225606 A4 109.986982 109.990638 109.994060 109.997235 110.000150 A5 109.731746 109.732802 109.734102 109.735654 109.737472 A6 109.417651 109.414488 109.411270 109.408010 109.404721 A7 115.351352 115.291598 115.233124 115.176099 115.120700 A8 123.558521 123.575501 123.592097 123.608293 123.624076 A9 112.828609 112.823908 112.819641 112.815806 112.812399 A10 123.593564 123.581141 123.568770 123.556474 123.544276 D1 78.065442 77.692014 77.319828 76.948669 76.578283 D2 -162.803232 -163.174115 -163.544051 -163.913268 -164.282034 D3 -43.489683 -43.872323 -44.254338 -44.635952 -45.017422 D4 -130.000016 -129.000017 -128.000017 -127.000017 -126.000018 D5 48.451068 49.445051 50.443122 51.445497 52.452394 D6 178.286127 178.279658 178.277717 178.280541 178.288370 236 237 238 239 240 Eigenvalues -- -0.127999 -0.127750 -0.127501 -0.127255 -0.127010 R1 1.434137 1.434192 1.434248 1.434308 1.434369 R2 1.091410 1.091434 1.091458 1.091482 1.091507 R3 1.086969 1.086962 1.086957 1.086951 1.086945 R4 1.095144 1.095176 1.095207 1.095234 1.095259 R5 1.357066 1.357427 1.357788 1.358149 1.358509 R6 1.191937 1.191892 1.191847 1.191803 1.191760 R7 1.105551 1.105523 1.105493 1.105460 1.105424 A1 109.717599 109.730853 109.744568 109.758744 109.773381 A2 106.707138 106.691435 106.675310 106.658771 106.641830 A3 111.226253 111.226838 111.227335 111.227718 111.227960 A4 110.002791 110.005146 110.007203 110.008950 110.010372 A5 109.739565 109.741944 109.744618 109.747597 109.750893 A6 109.401420 109.398122 109.394845 109.391607 109.388429 A7 115.067110 115.015519 114.966122 114.919122 114.874726 A8 123.639436 123.654366 123.668863 123.682929 123.696566 A9 112.809411 112.806829 112.804636 112.802810 112.801325 A10 123.532199 123.520264 123.508493 123.496906 123.485526 D1 76.208433 75.838937 75.469614 75.100225 74.730513 D2 -164.650600 -165.019156 -165.387893 -165.757061 -166.126927 D3 -45.398991 -45.780840 -46.163147 -46.546148 -46.930095 D4 -125.000018 -124.000018 -123.000018 -122.000019 -121.000019 D5 53.464034 54.480641 55.502444 56.529665 57.562524 D6 178.301444 178.320012 178.344320 178.374613 178.411131 241 242 243 244 245 Eigenvalues -- -0.126768 -0.126528 -0.126292 -0.126060 -0.125831 R1 1.434434 1.434500 1.434569 1.434641 1.434714 R2 1.091531 1.091555 1.091579 1.091603 1.091626 R3 1.086940 1.086935 1.086931 1.086926 1.086922 R4 1.095282 1.095301 1.095317 1.095330 1.095339 R5 1.358868 1.359225 1.359579 1.359930 1.360277 R6 1.191717 1.191676 1.191636 1.191598 1.191561 R7 1.105386 1.105345 1.105301 1.105255 1.105206 A1 109.788481 109.804045 109.820073 109.836559 109.853466 A2 106.624500 106.606794 106.588732 106.570332 106.551625 A3 111.228025 111.227878 111.227480 111.226796 111.225799 A4 110.011458 110.012199 110.012581 110.012593 110.012224 A5 109.754514 109.758469 109.762768 109.767422 109.772453 A6 109.385330 109.382333 109.379460 109.376732 109.374175 A7 114.833146 114.794594 114.759290 114.727453 114.699328 A8 123.709783 123.722595 123.735020 123.747077 123.758787 A9 112.800150 112.799248 112.798577 112.798088 112.797726 A10 123.474370 123.463453 123.452792 123.442404 123.432308 D1 74.360279 73.989345 73.617456 73.244296 72.869621 D2 -166.497695 -166.869546 -167.242742 -167.617603 -167.994393 D3 -47.315179 -47.701564 -48.089496 -48.479274 -48.871128 D4 -120.000019 -119.000019 -118.000020 -117.000020 -116.000020 D5 58.601243 59.646043 60.697133 61.754715 62.818968 D6 178.454117 178.503810 178.560441 178.624227 178.695365 246 247 248 249 250 Eigenvalues -- -0.125607 -0.125387 -0.125173 -0.124964 -0.124761 R1 1.434790 1.434868 1.434949 1.435031 1.435115 R2 1.091649 1.091671 1.091693 1.091715 1.091735 R3 1.086917 1.086913 1.086910 1.086906 1.086902 R4 1.095345 1.095347 1.095346 1.095341 1.095332 R5 1.360620 1.360957 1.361288 1.361611 1.361927 R6 1.191526 1.191493 1.191462 1.191433 1.191407 R7 1.105154 1.105100 1.105043 1.104983 1.104921 A1 109.870893 109.888764 109.907036 109.925759 109.944979 A2 106.532623 106.513361 106.493867 106.474181 106.454359 A3 111.224366 111.222515 111.220233 111.217398 111.213870 A4 110.011486 110.010345 110.008769 110.006788 110.004438 A5 109.777827 109.783588 109.789770 109.796348 109.803284 A6 109.371817 109.369677 109.367774 109.366142 109.364821 A7 114.675073 114.654921 114.639083 114.627735 114.621031 A8 123.770214 123.781369 123.792272 123.803003 123.813656 A9 112.797441 112.797144 112.796754 112.796193 112.795381 A10 123.422476 123.412962 123.403804 123.394970 123.386420 D1 72.493959 72.116032 71.734707 71.351026 70.966322 D2 -168.372505 -168.753282 -169.137899 -169.525233 -169.913848 D3 -49.264477 -49.660609 -50.060667 -50.463525 -50.867745 D4 -115.000020 -114.000021 -113.000021 -112.000021 -111.000021 D5 63.890167 64.968392 66.053735 67.146426 68.246691 D6 178.774156 178.860684 178.955049 179.057502 179.168294 251 252 253 254 255 Eigenvalues -- -0.124564 -0.124375 -0.124192 -0.124018 -0.123851 R1 1.435201 1.435289 1.435379 1.435470 1.435563 R2 1.091755 1.091773 1.091791 1.091808 1.091823 R3 1.086899 1.086896 1.086893 1.086890 1.086887 R4 1.095319 1.095302 1.095280 1.095255 1.095226 R5 1.362235 1.362532 1.362818 1.363094 1.363358 R6 1.191384 1.191363 1.191346 1.191333 1.191322 R7 1.104856 1.104788 1.104718 1.104646 1.104572 A1 109.964631 109.984613 110.004970 110.025824 110.047116 A2 106.434441 106.414451 106.394446 106.374528 106.354760 A3 111.209651 111.204802 111.199184 111.192521 111.184781 A4 110.001681 109.998448 109.994776 109.990777 109.986435 A5 109.810622 109.818439 109.826702 109.835301 109.844264 A6 109.363829 109.363171 109.362882 109.363023 109.363614 A7 114.619140 114.622223 114.630375 114.643644 114.662098 A8 123.824256 123.834807 123.845409 123.856237 123.867346 A9 112.794205 112.792529 112.790246 112.787267 112.783457 A10 123.378204 123.370415 123.363017 123.355884 123.349044 D1 70.578962 70.186141 69.788982 69.391343 68.992108 D2 -170.305436 -170.702926 -171.105092 -171.507821 -171.912242 D3 -51.274969 -51.688072 -52.105824 -52.524130 -52.944072 D4 -110.000021 -109.000021 -108.000021 -107.000021 -106.000021 D5 69.354524 70.469796 71.592629 72.723312 73.861752 D6 179.287416 179.414722 179.550351 179.694622 179.847436 256 257 258 259 260 Eigenvalues -- -0.123693 -0.123543 -0.123403 -0.123273 -0.123153 R1 1.435658 1.435754 1.435851 1.435949 1.436049 R2 1.091837 1.091850 1.091862 1.091871 1.091879 R3 1.086884 1.086882 1.086880 1.086877 1.086874 R4 1.095192 1.095153 1.095111 1.095066 1.095015 R5 1.363608 1.363843 1.364065 1.364274 1.364464 R6 1.191316 1.191314 1.191316 1.191321 1.191332 R7 1.104495 1.104417 1.104336 1.104253 1.104169 A1 110.068649 110.090366 110.112576 110.135274 110.158039 A2 106.335119 106.315657 106.296577 106.278026 106.259848 A3 111.176179 111.166723 111.155789 111.143194 111.129565 A4 109.981603 109.976261 109.970702 109.965006 109.958839 A5 109.853755 109.863795 109.874102 109.884605 109.895677 A6 109.364629 109.366064 109.368046 109.370618 109.373664 A7 114.685809 114.714783 114.748892 114.788027 114.832146 A8 123.878677 123.890301 123.902541 123.915540 123.929074 A9 112.778632 112.772631 112.765407 112.756839 112.746653 A10 123.342691 123.336863 123.331230 123.325713 123.320760 D1 68.585062 68.169342 67.754882 67.343789 66.922475 D2 -172.324863 -172.746574 -173.166806 -173.583274 -174.010283 D3 -53.372085 -53.809023 -54.244386 -54.675846 -55.117597 D4 -105.000021 -104.000020 -103.000019 -102.000019 -101.000019 D5 75.007433 76.160190 77.320574 78.488587 79.662972 D6 -179.991774 -179.823184 -179.646181 -179.460756 -179.268284 261 262 263 264 265 Eigenvalues -- -0.123043 -0.122943 -0.122855 -0.122779 -0.122714 R1 1.436150 1.436252 1.436355 1.436459 1.436565 R2 1.091886 1.091890 1.091893 1.091894 1.091893 R3 1.086874 1.086872 1.086869 1.086867 1.086867 R4 1.094959 1.094900 1.094839 1.094775 1.094703 R5 1.364634 1.364789 1.364930 1.365051 1.365146 R6 1.191348 1.191368 1.191393 1.191422 1.191459 R7 1.104083 1.103995 1.103907 1.103816 1.103726 A1 110.180723 110.203782 110.227405 110.250959 110.274037 A2 106.241947 106.224752 106.208670 106.193269 106.178010 A3 111.115152 111.098952 111.080259 111.060242 111.039955 A4 109.952069 109.945210 109.938617 109.931718 109.924013 A5 109.907485 109.919495 109.931348 109.943703 109.957138 A6 109.377127 109.381199 109.386025 109.391365 109.396977 A7 114.881109 114.934558 114.992148 115.053706 115.119006 A8 123.943102 123.958133 123.974516 123.991801 124.009623 A9 112.734636 112.720814 112.705180 112.687383 112.667079 A10 123.316583 123.312581 123.308346 123.304660 123.302233 D1 66.485034 66.049765 65.628414 65.197770 64.738109 D2 -174.454028 -174.895107 -175.321006 -175.756214 -176.221581 D3 -55.575821 -56.031178 -56.471115 -56.920030 -57.398816 D4 -100.000018 -99.000016 -98.000015 -97.000015 -96.000014 D5 80.843045 82.029706 83.223457 84.422179 85.623983 D6 -179.069505 -178.863420 -178.649469 -178.429963 -178.206954 266 267 268 269 270 Eigenvalues -- -0.122661 -0.122620 -0.122591 -0.122576 -0.122573 R1 1.436673 1.436781 1.436890 1.437001 1.437115 R2 1.091889 1.091884 1.091876 1.091866 1.091854 R3 1.086867 1.086864 1.086861 1.086863 1.086865 R4 1.094628 1.094555 1.094479 1.094394 1.094306 R5 1.365222 1.365288 1.365334 1.365346 1.365338 R6 1.191501 1.191545 1.191595 1.191654 1.191718 R7 1.103634 1.103541 1.103447 1.103354 1.103260 A1 110.297281 110.321145 110.344830 110.367650 110.390385 A2 106.163645 106.151240 106.139923 106.128200 106.117282 A3 111.017829 110.992124 110.964681 110.937970 110.909755 A4 109.916312 109.909497 109.902701 109.894785 109.886880 A5 109.970795 109.983729 109.996955 110.011763 110.026922 A6 109.403167 109.410307 109.417997 109.425662 109.433763 A7 115.187508 115.258627 115.332148 115.407849 115.485129 A8 124.028699 124.049749 124.072053 124.094727 124.118700 A9 112.644453 112.619760 112.592565 112.562311 112.529382 A10 123.300090 123.297162 123.294641 123.294086 123.294074 D1 64.278445 63.849309 63.416159 62.936829 62.451896 D2 -176.686344 -177.118051 -177.553217 -178.036607 -178.525167 D3 -57.876743 -58.321216 -58.768754 -59.264368 -59.764937 D4 -95.000011 -94.000010 -93.000010 -92.000008 -91.000004 D5 86.830402 88.042909 89.258750 90.474063 91.691508 D6 -177.978752 -177.743740 -177.504911 -177.266458 -177.025465 271 272 273 274 275 Eigenvalues -- -0.122583 -0.122606 -0.122642 -0.122691 -0.122754 R1 1.437228 1.437343 1.437461 1.437581 1.437701 R2 1.091839 1.091822 1.091803 1.091781 1.091757 R3 1.086862 1.086859 1.086861 1.086865 1.086862 R4 1.094223 1.094140 1.094045 1.093947 1.093859 R5 1.365324 1.365293 1.365222 1.365128 1.365036 R6 1.191784 1.191854 1.191934 1.192020 1.192105 R7 1.103166 1.103071 1.102978 1.102884 1.102790 A1 110.413641 110.436557 110.458388 110.479958 110.501678 A2 106.109449 106.103176 106.095505 106.088374 106.085568 A3 110.876777 110.841649 110.808601 110.774524 110.734701 A4 109.880615 109.874771 109.867454 109.860171 109.855237 A5 110.040637 110.054344 110.070180 110.086472 110.100623 A6 109.443032 109.452884 109.462315 109.472008 109.483057 A7 115.563172 115.641847 115.720955 115.799945 115.877822 A8 124.145151 124.173085 124.201062 124.230242 124.262127 A9 112.494478 112.457031 112.416210 112.372650 112.327551 A10 123.292591 123.291294 123.292766 123.295021 123.295184 D1 62.017787 61.587330 61.093643 60.590035 60.154828 D2 -178.958864 -179.387675 -179.882881 179.612207 179.181122 D3 -60.209952 -60.649591 -61.155816 -61.671640 -62.112522 D4 -90.000003 -89.000004 -88.000002 -86.999998 -85.999996 D5 92.913599 94.137412 95.356727 96.575764 97.797492 D6 -176.779218 -176.530867 -176.287150 -176.043467 -175.796682 276 277 278 279 280 Eigenvalues -- -0.122830 -0.122918 -0.123020 -0.123135 -0.123263 R1 1.437822 1.437948 1.438076 1.438203 1.438331 R2 1.091730 1.091701 1.091670 1.091636 1.091599 R3 1.086859 1.086863 1.086867 1.086864 1.086862 R4 1.093772 1.093672 1.093570 1.093480 1.093390 R5 1.364927 1.364776 1.364603 1.364437 1.364254 R6 1.192194 1.192294 1.192400 1.192502 1.192609 R7 1.102697 1.102605 1.102513 1.102422 1.102331 A1 110.522792 110.542911 110.562674 110.581977 110.600427 A2 106.084548 106.080960 106.077918 106.080085 106.083536 A3 110.692735 110.654069 110.614473 110.568831 110.521898 A4 109.850991 109.845056 109.839408 109.836509 109.834222 A5 110.114608 110.131092 110.147850 110.162102 110.176369 A6 109.494634 109.505429 109.516416 109.528801 109.541471 A7 115.954649 116.030294 116.104291 116.175718 116.244843 A8 124.295441 124.328470 124.362620 124.399305 124.437018 A9 112.280106 112.229302 112.176082 112.121919 112.065703 A10 123.295500 123.299196 123.303613 123.305697 123.308328 D1 59.726153 59.224371 58.717114 58.284504 57.851462 D2 178.758119 178.257947 177.752773 177.328359 176.904551 D3 -62.544767 -63.054838 -63.569837 -64.002562 -64.434265 D4 -84.999997 -83.999996 -82.999992 -81.999990 -80.999992 D5 99.018883 100.232495 101.443892 102.655730 103.864463 D6 -175.550011 -175.311487 -175.075092 -174.838094 -174.604223 281 282 283 284 285 Eigenvalues -- -0.123403 -0.123556 -0.123721 -0.123898 -0.124087 R1 1.438465 1.438600 1.438733 1.438869 1.439009 R2 1.091561 1.091520 1.091476 1.091431 1.091383 R3 1.086866 1.086870 1.086868 1.086868 1.086872 R4 1.093288 1.093187 1.093098 1.093007 1.092907 R5 1.364029 1.363789 1.363556 1.363302 1.363015 R6 1.192726 1.192846 1.192963 1.193085 1.193214 R7 1.102242 1.102154 1.102066 1.101979 1.101894 A1 110.618220 110.635492 110.651720 110.667099 110.682119 A2 106.083688 106.084988 106.091361 106.097810 106.101279 A3 110.478742 110.434206 110.384466 110.334873 110.288429 A4 109.830385 109.827350 109.826932 109.826803 109.825718 A5 110.193045 110.209460 110.223571 110.238078 110.254318 A6 109.553206 109.565214 109.578400 109.591508 109.603824 A7 116.311662 116.375738 116.436493 116.494264 116.549111 A8 124.474315 124.512688 124.553036 124.593846 124.634350 A9 112.006504 111.945604 111.884234 111.821148 111.755823 A10 123.314396 123.320755 123.325170 123.330773 123.339176 D1 57.349929 56.856840 56.428008 55.987118 55.497933 D2 176.408104 175.921460 175.504652 175.075727 174.595413 D3 -64.939620 -65.434891 -65.858727 -66.294640 -66.782929 D4 -79.999991 -78.999987 -77.999987 -76.999989 -75.999987 D5 105.063975 106.259867 107.453845 108.641833 109.820829 D6 -174.380039 -174.159563 -173.941097 -173.728910 -173.526202 286 287 288 289 290 Eigenvalues -- -0.124287 -0.124498 -0.124721 -0.124953 -0.125196 R1 1.439149 1.439289 1.439430 1.439574 1.439717 R2 1.091333 1.091281 1.091227 1.091171 1.091113 R3 1.086874 1.086873 1.086874 1.086877 1.086878 R4 1.092811 1.092724 1.092634 1.092540 1.092452 R5 1.362720 1.362427 1.362113 1.361776 1.361436 R6 1.193345 1.193473 1.193606 1.193744 1.193881 R7 1.101810 1.101726 1.101644 1.101563 1.101483 A1 110.696325 110.709272 110.721605 110.733590 110.744545 A2 106.106687 106.115798 106.123840 106.130135 106.138532 A3 110.240124 110.188477 110.138135 110.089636 110.039453 A4 109.825933 109.828167 109.830473 109.832663 109.836320 A5 110.269726 110.283506 110.297861 110.312940 110.326945 A6 109.616520 109.629939 109.643011 109.655617 109.668563 A7 116.600655 116.648711 116.693585 116.735326 116.773731 A8 124.675799 124.718444 124.761103 124.803646 124.846831 A9 111.689679 111.623304 111.555654 111.486752 111.417729 A10 123.347411 123.354633 123.363450 123.374062 123.384423 D1 55.030722 54.605286 54.162446 53.698418 53.260078 D2 174.139346 173.729000 173.300380 172.849218 172.426202 D3 -67.246372 -67.662858 -68.097948 -68.556158 -68.985493 D4 -74.999985 -73.999986 -72.999987 -71.999986 -70.999986 D5 110.994935 112.164639 113.326407 114.479907 115.627299 D6 -173.328686 -173.135919 -172.951593 -172.776072 -172.607176 291 292 293 294 295 Eigenvalues -- -0.125449 -0.125711 -0.125982 -0.126261 -0.126549 R1 1.439859 1.440003 1.440147 1.440290 1.440433 R2 1.091053 1.090992 1.090929 1.090864 1.090797 R3 1.086878 1.086879 1.086881 1.086881 1.086882 R4 1.092368 1.092282 1.092196 1.092114 1.092035 R5 1.361092 1.360730 1.360356 1.359980 1.359596 R6 1.194018 1.194158 1.194299 1.194440 1.194581 R7 1.101403 1.101326 1.101249 1.101173 1.101098 A1 110.754439 110.763913 110.772867 110.780858 110.788143 A2 106.148604 106.157298 106.165433 106.174870 106.184389 A3 109.988094 109.938326 109.889390 109.839722 109.790425 A4 109.841296 109.846473 109.852218 109.859257 109.867193 A5 110.340053 110.353468 110.366733 110.379022 110.390750 A6 109.681742 109.694542 109.707143 109.719895 109.732576 A7 116.808884 116.840997 116.870106 116.896206 116.919445 A8 124.890474 124.933919 124.977312 125.020933 125.064507 A9 111.348618 111.278830 111.208714 111.138886 111.069179 A10 123.394776 123.406610 123.419424 123.432293 123.445767 D1 52.842060 52.412933 51.984264 51.576736 51.179490 D2 172.025522 171.612938 171.200886 170.811789 170.433729 D3 -69.391871 -69.810549 -70.228806 -70.623566 -71.007131 D4 -69.999987 -68.999987 -67.999987 -66.999987 -65.999988 D5 116.768149 117.900520 119.024995 120.142320 121.251846 D6 -172.445384 -172.292715 -172.148592 -172.012310 -171.884551 296 297 298 299 300 Eigenvalues -- -0.126845 -0.127147 -0.127457 -0.127773 -0.128095 R1 1.440575 1.440716 1.440856 1.440995 1.441131 R2 1.090730 1.090661 1.090591 1.090520 1.090449 R3 1.086882 1.086882 1.086882 1.086881 1.086880 R4 1.091956 1.091878 1.091804 1.091732 1.091660 R5 1.359201 1.358801 1.358397 1.357987 1.357572 R6 1.194723 1.194865 1.195007 1.195148 1.195288 R7 1.101025 1.100952 1.100880 1.100810 1.100740 A1 110.795052 110.801387 110.807056 110.812318 110.817260 A2 106.192810 106.201036 106.209417 106.217062 106.223778 A3 109.742517 109.695246 109.648369 109.602647 109.558253 A4 109.875654 109.885004 109.895405 109.906603 109.918585 A5 110.402268 110.413131 110.423121 110.432454 110.441082 A6 109.744982 109.757287 109.769559 109.781662 109.793587 A7 116.939956 116.957807 116.973087 116.985921 116.996416 A8 125.107796 125.150921 125.193899 125.236556 125.278834 A9 110.999448 110.930041 110.861180 110.792769 110.724881 A10 123.460338 123.475529 123.491129 123.507482 123.524608 D1 50.783324 50.399141 50.032001 49.676292 49.333021 D2 170.056526 169.691954 169.345425 169.010629 168.688492 D3 -71.390053 -71.760234 -72.112112 -72.452262 -72.779786 D4 -64.999989 -63.999989 -62.999990 -61.999991 -60.999992 D5 122.352981 123.446151 124.531446 125.608512 126.677308 D6 -171.765943 -171.656086 -171.554932 -171.462856 -171.379922 301 302 303 304 305 Eigenvalues -- -0.128422 -0.128755 -0.129092 -0.129433 -0.129779 R1 1.441266 1.441399 1.441530 1.441658 1.441783 R2 1.090376 1.090303 1.090230 1.090156 1.090082 R3 1.086879 1.086876 1.086874 1.086870 1.086866 R4 1.091592 1.091525 1.091461 1.091398 1.091338 R5 1.357153 1.356732 1.356308 1.355883 1.355456 R6 1.195428 1.195567 1.195704 1.195840 1.195975 R7 1.100672 1.100604 1.100538 1.100472 1.100408 A1 110.821806 110.826041 110.830115 110.834062 110.837929 A2 106.229924 106.235267 106.239419 106.242357 106.244022 A3 109.514920 109.472868 109.432433 109.393660 109.356631 A4 109.931520 109.945386 109.960113 109.975753 109.992347 A5 110.448764 110.455455 110.461146 110.465701 110.468985 A6 109.805412 109.817128 109.828704 109.840172 109.851564 A7 117.004665 117.010766 117.014803 117.016851 117.016971 A8 125.320760 125.362274 125.403295 125.443795 125.483743 A9 110.657719 110.591346 110.525775 110.461112 110.397454 A10 123.542283 123.560538 123.579466 123.598998 123.619075 D1 49.007910 48.701954 48.415230 48.151010 47.912563 D2 168.385107 168.101353 167.837067 167.595591 167.380232 D3 -73.088434 -73.377355 -73.646787 -73.893338 -74.113654 D4 -59.999993 -58.999993 -57.999994 -56.999995 -55.999996 D5 127.737997 128.790537 129.834868 130.871063 131.899189 D6 -171.306003 -171.241163 -171.185479 -171.138900 -171.101381 306 307 308 309 310 Eigenvalues -- -0.130127 -0.130478 -0.130832 -0.131188 -0.131545 R1 1.441906 1.442025 1.442141 1.442254 1.442364 R2 1.090008 1.089935 1.089862 1.089790 1.089718 R3 1.086861 1.086855 1.086848 1.086839 1.086830 R4 1.091279 1.091223 1.091169 1.091117 1.091066 R5 1.355028 1.354599 1.354171 1.353743 1.353315 R6 1.196108 1.196240 1.196370 1.196498 1.196624 R7 1.100345 1.100283 1.100221 1.100161 1.100102 A1 110.841824 110.845836 110.850030 110.854493 110.859318 A2 106.244155 106.242566 106.239127 106.233643 106.225897 A3 109.321588 109.288722 109.258184 109.230184 109.204963 A4 110.009879 110.028354 110.047802 110.068229 110.089638 A5 110.470912 110.471360 110.470174 110.467203 110.462285 A6 109.862889 109.874174 109.885463 109.896801 109.908239 A7 117.015204 117.011577 117.006092 116.998731 116.989446 A8 125.523075 125.561736 125.599674 125.636825 125.673110 A9 110.334847 110.273355 110.213059 110.154028 110.096326 A10 123.639723 123.660934 123.682673 123.704931 123.727708 D1 47.702044 47.522501 47.377865 47.272071 47.209420 D2 167.193025 167.036961 166.915964 166.833905 166.795007 D3 -74.305704 -74.466471 -74.591970 -74.678275 -74.721095 D4 -54.999997 -53.999998 -52.999999 -51.999999 -51.000000 D5 132.919269 133.931359 134.935540 135.931882 136.920462 D6 -171.072914 -171.053458 -171.042947 -171.041324 -171.048521 311 312 313 314 315 Eigenvalues -- -0.131903 -0.132263 -0.132622 -0.132982 -0.133341 R1 1.442470 1.442573 1.442672 1.442767 1.442859 R2 1.089648 1.089580 1.089514 1.089449 1.089388 R3 1.086819 1.086806 1.086792 1.086776 1.086758 R4 1.091018 1.090972 1.090927 1.090884 1.090842 R5 1.352889 1.352463 1.352038 1.351614 1.351190 R6 1.196747 1.196869 1.196989 1.197107 1.197223 R7 1.100045 1.099988 1.099933 1.099878 1.099825 A1 110.864584 110.870369 110.876746 110.883775 110.891498 A2 106.215702 106.202863 106.187180 106.168472 106.146578 A3 109.182749 109.163797 109.148382 109.136796 109.129338 A4 110.112033 110.135410 110.159747 110.185009 110.211131 A5 110.455232 110.445838 110.433889 110.419152 110.401388 A6 109.919848 109.931709 109.943919 109.956596 109.969876 A7 116.978162 116.964775 116.949153 116.931131 116.910524 A8 125.708445 125.742735 125.775863 125.807697 125.838081 A9 110.040032 109.985226 109.931993 109.880425 109.830623 A10 123.750995 123.774789 123.799096 123.823928 123.849306 D1 47.194937 47.234145 47.333008 47.497978 47.735849 D2 166.804230 166.867014 166.989217 167.177168 167.437509 D3 -74.715374 -74.655550 -74.535616 -74.349062 -74.089015 D4 -50.000001 -49.000002 -48.000002 -47.000003 -46.000004 D5 137.901373 138.874716 139.840604 140.799168 141.750549 D6 -171.064456 -171.089033 -171.122143 -171.163656 -171.213429 316 317 318 319 320 Eigenvalues -- -0.133700 -0.134058 -0.134415 -0.134770 -0.135124 R1 1.442947 1.443032 1.443113 1.443190 1.443269 R2 1.089330 1.089276 1.089227 1.089183 1.089156 R3 1.086738 1.086717 1.086694 1.086669 1.086642 R4 1.090800 1.090760 1.090719 1.090678 1.090622 R5 1.350767 1.350343 1.349918 1.349490 1.349014 R6 1.197337 1.197449 1.197559 1.197667 1.197785 R7 1.099773 1.099722 1.099672 1.099623 1.099575 A1 110.899933 110.909067 110.918838 110.929113 110.942875 A2 106.121357 106.092703 106.060573 106.025042 105.974463 A3 109.126331 109.128110 109.135005 109.147298 109.178323 A4 110.238014 110.265510 110.293415 110.321457 110.347764 A5 110.380354 110.355817 110.327559 110.295406 110.253306 A6 109.983921 109.998920 110.015094 110.032695 110.055125 A7 116.887120 116.860690 116.831004 116.797857 116.754223 A8 125.866833 125.893736 125.918544 125.940979 125.958239 A9 109.782698 109.736769 109.692975 109.651472 109.626808 A10 123.875269 123.901872 123.929189 123.957307 123.975521 D1 48.053582 48.458155 48.956281 49.553854 50.437493 D2 167.777003 168.202376 168.720035 169.335515 170.227774 D3 -73.748438 -73.320274 -72.797715 -72.174751 -71.267982 D4 -45.000004 -44.000005 -43.000006 -42.000006 -40.999965 D5 142.694900 143.632371 144.563090 145.487147 146.396311 D6 -171.271302 -171.337119 -171.410743 -171.492086 -171.592408 321 322 323 324 325 Eigenvalues -- -0.135476 -0.135825 -0.136173 -0.136517 -0.136860 R1 1.443345 1.443409 1.443469 1.443526 1.443578 R2 1.089122 1.089102 1.089087 1.089081 1.089082 R3 1.086614 1.086590 1.086565 1.086541 1.086520 R4 1.090587 1.090530 1.090481 1.090427 1.090367 R5 1.348628 1.348179 1.347737 1.347290 1.346843 R6 1.197879 1.197982 1.198086 1.198189 1.198290 R7 1.099530 1.099480 1.099434 1.099386 1.099336 A1 110.952312 110.963524 110.972015 110.978850 110.983391 A2 105.935336 105.888964 105.845999 105.802284 105.759243 A3 109.199128 109.231106 109.264048 109.301459 109.342707 A4 110.377078 110.400794 110.425105 110.447296 110.466759 A5 110.211865 110.169390 110.122047 110.072404 110.021031 A6 110.077195 110.100242 110.126332 110.155011 110.186164 A7 116.716759 116.671397 116.624698 116.575660 116.524774 A8 125.974246 125.986986 125.997523 126.004494 126.008120 A9 109.578130 109.543845 109.514913 109.487770 109.462476 A10 124.018950 124.051591 124.081804 124.114303 124.148773 D1 51.298838 52.164980 53.170592 54.246857 55.376052 D2 171.105901 171.978671 172.992191 174.072451 175.201519 D3 -70.374746 -69.483995 -68.446568 -67.337507 -66.174418 D4 -40.000005 -39.000008 -38.000009 -37.000010 -36.000010 D5 147.303032 148.206418 149.102387 149.992168 150.875789 D6 -171.691760 -171.796910 -171.911148 -172.032439 -172.160798 326 327 328 329 330 Eigenvalues -- -0.137198 -0.137534 -0.137866 -0.138193 -0.138516 R1 1.443623 1.443661 1.443692 1.443714 1.443728 R2 1.089092 1.089107 1.089128 1.089151 1.089176 R3 1.086502 1.086488 1.086477 1.086468 1.086462 R4 1.090305 1.090239 1.090172 1.090104 1.090037 R5 1.346398 1.345956 1.345520 1.345094 1.344679 R6 1.198389 1.198487 1.198583 1.198676 1.198768 R7 1.099286 1.099234 1.099181 1.099128 1.099074 A1 110.984816 110.982613 110.976514 110.966590 110.953167 A2 105.718655 105.681442 105.648268 105.619386 105.594675 A3 109.385890 109.429788 109.473173 109.515025 109.554692 A4 110.483643 110.497927 110.509852 110.519836 110.528319 A5 109.968764 109.916770 109.866104 109.817593 109.771825 A6 110.219735 110.255328 110.292406 110.330351 110.368520 A7 116.473077 116.421659 116.371470 116.323204 116.277292 A8 126.008731 126.006793 126.002863 125.997512 125.991253 A9 109.439450 109.418590 109.399643 109.382340 109.366413 A10 124.184456 124.220924 124.257812 124.294768 124.331487 D1 56.536491 57.694241 58.817341 59.880308 60.864463 D2 176.358521 177.509784 178.623900 179.676086 -179.351704 D3 -64.978228 -63.783180 -62.621563 -61.519256 -60.495454 D4 -35.000010 -34.000010 -33.000010 -32.000010 -31.000010 D5 151.753121 152.624462 153.490073 154.350163 155.204927 D6 -172.296478 -172.439178 -172.588632 -172.744624 -172.906951 331 332 333 334 335 Eigenvalues -- -0.138834 -0.139145 -0.139451 -0.139750 -0.140042 R1 1.443733 1.443731 1.443721 1.443704 1.443681 R2 1.089201 1.089225 1.089248 1.089268 1.089287 R3 1.086458 1.086455 1.086453 1.086451 1.086450 R4 1.089972 1.089910 1.089853 1.089799 1.089751 R5 1.344279 1.343894 1.343527 1.343177 1.342844 R6 1.198858 1.198944 1.199028 1.199109 1.199187 R7 1.099019 1.098965 1.098912 1.098859 1.098808 A1 110.936700 110.917706 110.896718 110.874220 110.850624 A2 105.573817 105.556385 105.541889 105.529835 105.519780 A3 109.591794 109.626157 109.657798 109.686877 109.713637 A4 110.535723 110.542445 110.548844 110.555207 110.561732 A5 109.729209 109.689980 109.654176 109.621673 109.592266 A6 110.406271 110.443015 110.478272 110.511714 110.543141 A7 116.233974 116.193333 116.155294 116.119678 116.086270 A8 125.984526 125.977690 125.971008 125.964644 125.958685 A9 109.351610 109.337713 109.324574 109.312094 109.300204 A10 124.367734 124.403311 124.438050 124.471833 124.504591 D1 61.756185 62.546339 63.231261 63.812098 64.292964 D2 -178.472526 -177.695018 -177.022420 -176.453280 -175.983291 D3 -59.564331 -58.735542 -58.013154 -57.396295 -56.881020 D4 -30.000010 -29.000010 -28.000011 -27.000011 -26.000011 D5 156.054544 156.899200 157.739083 158.574369 159.405231 D6 -173.075419 -173.249824 -173.429959 -173.615627 -173.806632 336 337 338 339 340 Eigenvalues -- -0.140326 -0.140601 -0.140869 -0.141127 -0.141377 R1 1.443653 1.443620 1.443584 1.443544 1.443503 R2 1.089303 1.089317 1.089329 1.089339 1.089347 R3 1.086448 1.086446 1.086444 1.086442 1.086439 R4 1.089706 1.089667 1.089631 1.089599 1.089571 R5 1.342528 1.342229 1.341946 1.341679 1.341427 R6 1.199261 1.199332 1.199400 1.199464 1.199525 R7 1.098758 1.098710 1.098664 1.098619 1.098577 A1 110.826261 110.801399 110.776251 110.750987 110.725722 A2 105.511343 105.504201 105.498080 105.492744 105.488009 A3 109.738357 109.761330 109.782852 109.803211 109.822674 A4 110.568548 110.575735 110.583334 110.591367 110.599830 A5 109.565708 109.541737 109.520082 109.500467 109.482632 A6 110.572444 110.599579 110.624555 110.647418 110.668250 A7 116.054861 116.025261 115.997301 115.970823 115.945697 A8 125.953164 125.948081 125.943418 125.939140 125.935204 A9 109.288858 109.278034 109.267732 109.257972 109.248770 A10 124.536283 124.566881 124.596355 124.624672 124.651809 D1 64.679687 64.979269 65.199518 65.348780 65.435220 D2 -175.606524 -175.315934 -175.103713 -174.961541 -174.881308 D3 -56.461600 -56.131072 -55.881625 -55.704869 -55.592567 D4 -25.000011 -24.000011 -23.000012 -22.000012 -21.000012 D5 160.231837 161.054352 161.872938 162.687757 163.499000 D6 -174.002778 -174.203873 -174.409731 -174.620164 -174.834948 341 342 343 344 345 Eigenvalues -- -0.141616 -0.141846 -0.142066 -0.142275 -0.142474 R1 1.443460 1.443415 1.443370 1.443325 1.443281 R2 1.089354 1.089359 1.089364 1.089367 1.089370 R3 1.086436 1.086433 1.086430 1.086426 1.086423 R4 1.089546 1.089523 1.089503 1.089486 1.089470 R5 1.341188 1.340964 1.340753 1.340555 1.340370 R6 1.199583 1.199638 1.199690 1.199739 1.199785 R7 1.098536 1.098497 1.098459 1.098424 1.098390 A1 110.700438 110.675062 110.649707 110.624496 110.599424 A2 105.483835 105.480263 105.477145 105.474304 105.471713 A3 109.841444 109.859651 109.877465 109.895068 109.912583 A4 110.608625 110.617609 110.626775 110.636144 110.645665 A5 109.466443 109.451863 109.438687 109.426668 109.415697 A6 110.687146 110.704198 110.719499 110.733153 110.745244 A7 115.921906 115.899511 115.878423 115.858509 115.839747 A8 125.931570 125.928217 125.925123 125.922258 125.919598 A9 109.240067 109.231761 109.223892 109.216537 109.209687 A10 124.677813 124.702763 124.726605 124.749256 124.770703 D1 65.464239 65.439158 65.367346 65.256900 65.112243 D2 -174.857764 -174.887777 -174.964014 -175.078391 -175.226571 D3 -55.539271 -55.541654 -55.592272 -55.682922 -55.809119 D4 -20.000012 -19.000013 -18.000013 -17.000013 -16.000013 D5 164.306909 165.111667 165.913345 166.712070 167.508036 D6 -175.053792 -175.276474 -175.502909 -175.732951 -175.966368 346 347 348 349 350 Eigenvalues -- -0.142662 -0.142838 -0.143004 -0.143157 -0.143299 R1 1.443237 1.443194 1.443153 1.443113 1.443076 R2 1.089372 1.089373 1.089375 1.089375 1.089376 R3 1.086419 1.086416 1.086413 1.086409 1.086406 R4 1.089456 1.089444 1.089434 1.089424 1.089416 R5 1.340197 1.340037 1.339888 1.339750 1.339625 R6 1.199828 1.199868 1.199906 1.199940 1.199972 R7 1.098359 1.098329 1.098301 1.098275 1.098251 A1 110.574459 110.549618 110.524938 110.500424 110.476043 A2 105.469390 105.467302 105.465382 105.463612 105.462044 A3 109.930081 109.947643 109.965363 109.983298 110.001451 A4 110.655266 110.664904 110.674554 110.684166 110.693656 A5 109.405719 109.396648 109.388368 109.380816 109.374016 A6 110.755842 110.765023 110.772871 110.779456 110.784821 A7 115.822159 115.805729 115.790407 115.776182 115.763116 A8 125.917136 125.914860 125.912754 125.910807 125.909028 A9 109.203312 109.197409 109.191999 109.187072 109.182578 A10 124.790951 124.809975 124.827740 124.844230 124.859463 D1 64.936281 64.732887 64.506501 64.260144 63.994747 D2 -175.405735 -175.612075 -175.841202 -176.090160 -176.358109 D3 -55.967916 -56.155393 -56.367052 -56.599832 -56.852813 D4 -15.000013 -14.000013 -13.000014 -12.000014 -11.000014 D5 168.301404 169.092326 169.880998 170.667609 171.452250 D6 -176.202965 -176.442558 -176.684915 -176.929807 -177.177116 351 352 353 354 355 Eigenvalues -- -0.143430 -0.143548 -0.143654 -0.143748 -0.143830 R1 1.443040 1.443008 1.442978 1.442951 1.442928 R2 1.089376 1.089377 1.089377 1.089377 1.089377 R3 1.086403 1.086401 1.086398 1.086396 1.086394 R4 1.089409 1.089403 1.089398 1.089394 1.089390 R5 1.339510 1.339408 1.339315 1.339234 1.339163 R6 1.200001 1.200027 1.200050 1.200071 1.200089 R7 1.098230 1.098210 1.098192 1.098176 1.098163 A1 110.451782 110.427694 110.403867 110.380296 110.356853 A2 105.460714 105.459544 105.458385 105.457240 105.456394 A3 110.019813 110.038454 110.057506 110.076992 110.096671 A4 110.702946 110.712029 110.720950 110.729663 110.737942 A5 109.367993 109.362638 109.357748 109.353298 109.349640 A6 110.789008 110.792088 110.794163 110.795286 110.795398 A7 115.751262 115.740553 115.730832 115.722097 115.714667 A8 125.907426 125.905987 125.904674 125.903480 125.902481 A9 109.178474 109.174796 109.171635 109.168978 109.166624 A10 124.873448 124.886133 124.897436 124.907353 124.916012 D1 63.711307 63.413714 63.107705 62.794838 62.468819 D2 -176.644131 -176.944359 -177.253047 -177.568690 -177.897753 D3 -57.125012 -57.412485 -57.709381 -58.014124 -58.333205 D4 -10.000014 -9.000014 -8.000014 -7.000014 -6.000014 D5 172.234979 173.016026 173.795839 174.574647 175.351937 D6 -177.426767 -177.678480 -177.931736 -178.186254 -178.442608 356 357 358 359 360 Eigenvalues -- -0.143899 -0.143955 -0.144000 -0.144031 -0.144050 R1 1.442908 1.442891 1.442878 1.442868 1.442862 R2 1.089377 1.089377 1.089377 1.089377 1.089379 R3 1.086392 1.086391 1.086390 1.086392 1.086389 R4 1.089387 1.089384 1.089382 1.089379 1.089379 R5 1.339106 1.339059 1.339020 1.338999 1.338974 R6 1.200103 1.200115 1.200125 1.200129 1.200136 R7 1.098151 1.098141 1.098134 1.098129 1.098125 A1 110.333412 110.310221 110.287727 110.264396 110.242917 A2 105.456118 105.456025 105.455069 105.456651 105.454200 A3 110.116324 110.136204 110.157297 110.176624 110.200332 A4 110.745555 110.752702 110.760033 110.765192 110.772709 A5 109.347112 109.345265 109.342679 109.343921 109.339995 A6 110.794455 110.792613 110.790313 110.786267 110.783058 A7 115.708873 115.704296 115.699746 115.698974 115.694772 A8 125.901757 125.901217 125.900577 125.900275 125.899419 A9 109.164366 109.162459 109.161644 109.160100 109.161474 A10 124.923530 124.929707 124.934042 124.938000 124.938677 D1 62.124202 61.771547 61.441248 61.038506 60.744534 D2 -178.245868 -178.602332 -178.936351 -179.344356 -179.642148 D3 -58.672270 -59.020520 -59.346724 -59.748444 -60.038981 D4 -5.000014 -4.000014 -3.000014 -2.000005 -1.000014 D5 176.127194 176.901360 177.677329 178.446627 179.229765 D6 -178.701379 -178.961473 -179.219553 -179.485354 -179.735231 361 Eigenvalues -- -0.144057 R1 1.442861 R2 1.089379 R3 1.086388 R4 1.089378 R5 1.338969 R6 1.200138 R7 1.098124 A1 110.221339 A2 105.454292 A3 110.221417 A4 110.777955 A5 109.339763 A6 110.778454 A7 115.694356 A8 125.899938 A9 109.160816 A10 124.939247 D1 60.400328 D2 -179.991445 D3 -60.382583 D4 -0.000014 D5 179.999847 D6 179.999840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050905 0.000061 0.084335 2 8 0 1.371248 -0.051832 0.663859 3 6 0 1.420518 -0.005630 2.001124 4 8 0 0.476395 0.073594 2.737796 5 1 0 -0.446256 0.928556 0.362681 6 1 0 0.204261 -0.047899 -0.990105 7 1 0 -0.544558 -0.845032 0.427826 8 1 0 2.468783 -0.051818 2.324984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.442861 0.000000 3 C 2.355834 1.338969 0.000000 4 O 2.688365 2.262235 1.200138 0.000000 5 H 1.089379 2.086909 2.653685 2.687642 0.000000 6 H 1.086388 2.024221 3.229322 3.739795 1.790716 7 H 1.089378 2.086909 2.653561 2.687411 1.777504 8 H 3.296867 1.990959 1.098124 2.038566 3.648180 6 7 8 6 H 0.000000 7 H 1.790721 0.000000 8 H 4.014709 3.648098 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 20.2045251 6.8251459 5.2711986 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.18671 -19.12845 -10.30883 -10.23551 -1.12304 Alpha occ. eigenvalues -- -1.03895 -0.75103 -0.60825 -0.54445 -0.49671 Alpha occ. eigenvalues -- -0.48853 -0.43732 -0.41149 -0.37784 -0.32511 Alpha occ. eigenvalues -- -0.29955 Alpha virt. eigenvalues -- -0.01563 0.00465 0.02241 0.03644 0.04496 Alpha virt. eigenvalues -- 0.04560 0.07259 0.08353 0.11917 0.13746 Alpha virt. eigenvalues -- 0.14194 0.16030 0.17978 0.18537 0.22337 Alpha virt. eigenvalues -- 0.22426 0.22648 0.24993 0.26686 0.27178 Alpha virt. eigenvalues -- 0.29282 0.30987 0.32472 0.40704 0.43389 Alpha virt. eigenvalues -- 0.45283 0.48363 0.52580 0.52841 0.55060 Alpha virt. eigenvalues -- 0.57730 0.58416 0.64143 0.65124 0.67183 Alpha virt. eigenvalues -- 0.74925 0.76693 0.80549 0.83650 0.86617 Alpha virt. eigenvalues -- 0.90860 1.02678 1.04704 1.04806 1.09113 Alpha virt. eigenvalues -- 1.10835 1.11206 1.13698 1.18100 1.27796 Alpha virt. eigenvalues -- 1.30328 1.34730 1.41934 1.46000 1.48483 Alpha virt. eigenvalues -- 1.52893 1.54917 1.65885 1.67564 1.72754 Alpha virt. eigenvalues -- 1.84430 1.86959 1.89809 1.96941 2.06880 Alpha virt. eigenvalues -- 2.08341 2.12908 2.14260 2.17440 2.24059 Alpha virt. eigenvalues -- 2.32433 2.37378 2.42989 2.46880 2.59278 Alpha virt. eigenvalues -- 2.61980 2.64917 2.68112 2.77813 2.77877 Alpha virt. eigenvalues -- 2.94266 3.09367 3.14599 3.21008 3.30092 Alpha virt. eigenvalues -- 3.31853 3.36349 3.39154 3.42533 3.48080 Alpha virt. eigenvalues -- 3.57916 3.81075 3.83924 3.92296 4.16777 Alpha virt. eigenvalues -- 4.22605 4.95798 5.01450 5.13550 5.30726 Alpha virt. eigenvalues -- 5.67685 6.03711 6.74627 6.84740 6.90661 Alpha virt. eigenvalues -- 6.95971 6.97102 7.06106 7.18994 7.19487 Alpha virt. eigenvalues -- 7.39036 7.43609 23.96756 24.09733 49.89317 Alpha virt. eigenvalues -- 49.95664 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.805989 0.167790 -0.079640 0.011989 0.414775 0.412745 2 O 0.167790 8.177235 0.232715 -0.065784 -0.027606 -0.049331 3 C -0.079640 0.232715 4.594092 0.426639 -0.003294 0.007498 4 O 0.011989 -0.065784 0.426639 8.097688 -0.002272 0.002271 5 H 0.414775 -0.027606 -0.003294 -0.002272 0.538158 -0.027899 6 H 0.412745 -0.049331 0.007498 0.002271 -0.027899 0.550991 7 H 0.414771 -0.027604 -0.003289 -0.002273 -0.033418 -0.027897 8 H 0.011405 -0.090044 0.442316 -0.041009 -0.000065 -0.000109 7 8 1 C 0.414771 0.011405 2 O -0.027604 -0.090044 3 C -0.003289 0.442316 4 O -0.002273 -0.041009 5 H -0.033418 -0.000065 6 H -0.027897 -0.000109 7 H 0.538148 -0.000065 8 H -0.000065 0.571071 Mulliken charges: 1 1 C -0.159822 2 O -0.317371 3 C 0.382964 4 O -0.427250 5 H 0.141621 6 H 0.131730 7 H 0.141627 8 H 0.106501 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.255155 2 O -0.317371 3 C 0.489465 4 O -0.427250 Electronic spatial extent (au): = 526.2386 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3648 Y= -0.0908 Z= -1.9299 Tot= 1.9662 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.8665 YY= -23.3150 ZZ= -30.9122 XY= 0.0463 XZ= 3.4305 YZ= -0.4682 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4980 YY= 2.0496 ZZ= -5.5476 XY= 0.0463 XZ= 3.4305 YZ= -0.4682 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -49.9087 YYY= -0.1031 ZZZ= -120.9135 XYY= -18.9775 XXY= -0.0785 XXZ= -20.3711 XZZ= -10.7613 YZZ= -1.6440 YYZ= -29.8137 XYZ= -0.2203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -164.4489 YYYY= -28.5286 ZZZZ= -533.9587 XXXY= 0.9159 XXXZ= -65.1908 YYYX= 0.9934 YYYZ= -2.4803 ZZZX= -79.6143 ZZZY= -6.6295 XXYY= -35.0629 XXZZ= -77.9241 YYZZ= -77.3510 XXYZ= -1.2544 YYXZ= -29.7918 ZZXY= -0.6919 N-N= 1.221714970947D+02 E-N=-7.822776363644D+02 KE= 2.283346437126D+02 B after Tr= 0.045481 0.028169 0.014831 Rot= -0.045871 0.540176 -0.002343 0.840298 Ang= 185.26 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,3,B7,4,A6,2,D5,0 Variables: B1=1.44286054 B2=1.33896935 B3=1.20013826 B4=1.08937932 B5=1.08638808 B6=1.08937794 B7=1.09812443 A1=115.69435639 A2=125.89993752 A3=110.22133926 A4=105.45429151 A5=110.22141726 A6=124.93924671 D1=0. D2=60.40032822 D3=-179.99144475 D4=-60.38258337 D5=-179.99983963 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\03-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT(AddRedundant) NOSYMMETRY\\C2H4O2 me thyl formate\\0,1\C,0.0509049013,0.0000613378,0.084334704\O,1.37124762 86,-0.0518321218,0.6638592342\C,1.4205184622,-0.0056303243,2.001123865 \O,0.4763950605,0.0735935471,2.7377964043\H,-0.4462557679,0.9285558005 ,0.3626808931\H,0.2042610354,-0.047898572,-0.9901050541\H,-0.544557779 4,-0.8450315009,0.4278264471\H,2.4687831662,-0.0518181664,2.3249835063 \\Version=ES64L-G16RevC.01\HF=-229.1440559,-229.1440498,-229.1440308,- 229.1439992,-229.1439551,-229.1438984,-229.1438292,-229.1437475,-229.1 436536,-229.1435475,-229.1434292,-229.143299,-229.1431569,-229.1430031 ,-229.1428378,-229.1426612,-229.1424735,-229.1422749,-229.1420655,-229 .1418458,-229.1416159,-229.1413761,-229.1411268,-229.1408682,-229.1406 008,-229.1403248,-229.1400408,-229.139749,-229.1394501,-229.1391445,-2 29.1388326,-229.138515,-229.1381922,-229.1378647,-229.1375329,-229.137 1974,-229.1368585,-229.1365165,-229.1361718,-229.1358245,-229.1354748, -229.1351231,-229.1347695,-229.1344142,-229.1340575,-229.1336996,-229. 1333409,-229.1329815,-229.1326218,-229.1322623,-229.1319031,-229.13154 47,-229.1311875,-229.1308319,-229.1304783,-229.1301271,-229.1297787,-2 29.1294337,-229.1290923,-229.1287551,-229.1284226,-229.1280951,-229.12 77732,-229.1274572,-229.1271476,-229.1268449,-229.1265495,-229.1262618 ,-229.1259823,-229.1257113,-229.1254494,-229.1251968,-229.1249539,-229 .1247212,-229.124499,-229.1242876,-229.1240874,-229.1238986,-229.12372 16,-229.1235566,-229.1234038,-229.1232634,-229.1231357,-229.1230209,-2 29.1229189,-229.12283,-229.1227543,-229.1226917,-229.1226423,-229.1226 06,-229.122583,-229.1225729,-229.1225758,-229.1225915,-229.1226199,-22 9.1226607,-229.1227137,-229.1227787,-229.1228554,-229.1229435,-229.123 0427,-229.1231526,-229.123273,-229.1234034,-229.1235434,-229.1236928,- 229.123851,-229.1240177,-229.1241924,-229.1243749,-229.1245645,-229.12 4761,-229.1249638,-229.1251727,-229.1253871,-229.1256067,-229.125831,- 229.1260597,-229.1262923,-229.1265285,-229.1267679,-229.12701,-229.127 2546,-229.1275013,-229.1277496,-229.1279993,-229.1282499,-229.1285012, -229.1287528,-229.1290045,-229.1292558,-229.1295064,-229.1297561,-229. 1300046,-229.1302516,-229.1304967,-229.1307398,-229.1309805,-229.13121 86,-229.1314539,-229.1316861,-229.1319149,-229.1321402,-229.1323617,-2 29.1325792,-229.1327924,-229.1330013,-229.1332055,-229.1334049,-229.13 35994,-229.1337887,-229.1339727,-229.1341512,-229.1343241,-229.1344912 ,-229.1346524,-229.1348075,-229.1349565,-229.1350992,-229.1352355,-229 .1353654,-229.1354886,-229.1356053,-229.1357152,-229.1358184,-229.1359 148,-229.1360044,-229.1360872,-229.1361632,-229.1362325,-229.136295,-2 29.136351,-229.1364005,-229.1364436,-229.1364805,-229.1365113,-229.136 5363,-229.1365555,-229.1365691,-229.1365772,-229.1365798,-229.136577,- 229.1365687,-229.136555,-229.1365356,-229.1365106,-229.1364797,-229.13 64428,-229.1363998,-229.1363503,-229.1362944,-229.1362319,-229.1361626 ,-229.1360867,-229.1360039,-229.1359143,-229.1358179,-229.1357148,-229 .1356048,-229.1354882,-229.1353649,-229.1352351,-229.1350988,-229.1349 561,-229.1348071,-229.134652,-229.1344908,-229.1343237,-229.1341509,-2 29.1339724,-229.1337884,-229.1335991,-229.1334047,-229.1332053,-229.13 3001,-229.1327922,-229.1325789,-229.1323615,-229.13214,-229.1319147,-2 29.1316859,-229.1314537,-229.1312184,-229.1309803,-229.1307396,-229.13 04965,-229.1302514,-229.1300044,-229.129756,-229.1295063,-229.1292556, -229.1290043,-229.1287527,-229.1285011,-229.1282498,-229.1279992,-229. 1277496,-229.1275012,-229.1272546,-229.12701,-229.1267679,-229.1265285 ,-229.1262923,-229.1260597,-229.125831,-229.1256066,-229.1253871,-229. 1251726,-229.1249638,-229.1247609,-229.1245645,-229.1243748,-229.12419 24,-229.1240177,-229.123851,-229.1236928,-229.1235434,-229.1234034,-22 9.1232729,-229.1231526,-229.1230426,-229.1229434,-229.1228553,-229.122 7786,-229.1227136,-229.1226605,-229.1226197,-229.1225913,-229.1225756, -229.1225726,-229.1225826,-229.1226057,-229.1226419,-229.1226913,-229. 1227538,-229.1228296,-229.1229184,-229.1230204,-229.1231352,-229.12326 29,-229.1234032,-229.123556,-229.123721,-229.1238981,-229.1240869,-229 .1242871,-229.1244985,-229.1247207,-229.1249534,-229.1251963,-229.1254 489,-229.1257109,-229.1259818,-229.1262614,-229.1265491,-229.1268445,- 229.1271472,-229.1274568,-229.1277728,-229.1280948,-229.1284223,-229.1 287549,-229.1290921,-229.1294335,-229.1297786,-229.130127,-229.1304783 ,-229.1308319,-229.1311876,-229.1315449,-229.1319033,-229.1322626,-229 .1326222,-229.1329819,-229.1333414,-229.1337002,-229.1340581,-229.1344 149,-229.1347702,-229.1351239,-229.1354756,-229.1358253,-229.1361727,- 229.1365175,-229.1368595,-229.1371985,-229.137534,-229.1378657,-229.13 81932,-229.138516,-229.1388335,-229.1391454,-229.139451,-229.1397499,- 229.1400415,-229.1403255,-229.1406015,-229.1408689,-229.1411274,-229.1 413767,-229.1416165,-229.1418464,-229.1420661,-229.1422754,-229.142474 ,-229.1426618,-229.1428383,-229.1430036,-229.1431574,-229.1432994,-229 .1434297,-229.1435479,-229.1436541,-229.143748,-229.1438296,-229.14389 88,-229.1439555,-229.1439997,-229.1440313,-229.1440502,-229.1440565\RM SD=7.340e-09,3.282e-09,3.294e-09,8.978e-09,9.319e-09,9.549e-09,9.733e- 09,9.844e-09,9.940e-09,3.561e-09,3.669e-09,3.757e-09,3.824e-09,3.869e- 09,3.889e-09,3.883e-09,3.850e-09,3.787e-09,3.700e-09,3.601e-09,3.526e- 09,3.545e-09,3.717e-09,4.012e-09,4.362e-09,4.731e-09,5.110e-09,5.500e- 09,5.906e-09,6.330e-09,6.768e-09,7.211e-09,7.641e-09,8.036e-09,8.380e- 09,8.649e-09,8.808e-09,8.817e-09,8.676e-09,8.437e-09,8.163e-09,7.881e- 09,7.592e-09,7.291e-09,6.978e-09,6.652e-09,6.322e-09,5.999e-09,5.707e- 09,5.471e-09,5.322e-09,5.283e-09,5.357e-09,5.515e-09,5.717e-09,5.932e- 09,6.143e-09,6.338e-09,6.512e-09,6.661e-09,6.781e-09,6.870e-09,6.924e- 09,6.938e-09,6.904e-09,6.814e-09,6.654e-09,6.408e-09,6.058e-09,5.586e- 09,4.977e-09,4.296e-09,4.117e-09,4.806e-09,5.506e-09,6.039e-09,6.440e- 09,7.154e-09,7.309e-09,7.280e-09,7.342e-09,7.395e-09,7.432e-09,7.456e- 09,7.467e-09,7.468e-09,7.458e-09,7.439e-09,7.409e-09,7.368e-09,7.317e- 09,7.253e-09,7.177e-09,7.088e-09,6.985e-09,6.869e-09,6.740e-09,6.599e- 09,6.447e-09,6.285e-09,6.112e-09,5.930e-09,5.738e-09,5.530e-09,5.291e- 09,4.956e-09,4.044e-09,3.866e-09,5.077e-09,5.133e-09,5.004e-09,4.874e- 09,4.744e-09,4.619e-09,4.496e-09,4.360e-09,4.211e-09,4.074e-09,3.953e- 09,3.795e-09,3.582e-09,9.574e-09,9.360e-09,9.032e-09,8.452e-09,8.089e- 09,8.080e-09,8.031e-09,7.652e-09,7.548e-09,7.473e-09,7.475e-09,7.387e- 09,7.849e-09,7.517e-09,7.170e-09,7.428e-09,8.537e-09,7.957e-09,7.152e- 09,7.823e-09,9.186e-09,8.469e-09,7.650e-09,8.641e-09,9.685e-09,9.064e- 09,8.732e-09,9.688e-09,3.874e-09,9.990e-09,3.766e-09,4.039e-09,4.145e- 09,4.153e-09,4.270e-09,4.420e-09,4.500e-09,4.584e-09,5.438e-09,5.036e- 09,5.095e-09,5.215e-09,5.365e-09,5.534e-09,5.731e-09,5.964e-09,6.240e- 09,6.568e-09,6.953e-09,7.396e-09,7.889e-09,8.420e-09,8.973e-09,9.529e- 09,1.392e-09,1.395e-09,1.581e-09,1.921e-09,2.303e-09,2.667e-09,2.980e- 09,3.227e-09,3.416e-09,9.889e-09,3.412e-09,9.553e-09,3.151e-09,3.047e- 09,2.834e-09,2.621e-09,9.372e-09,8.561e-09,7.822e-09,7.173e-09,6.622e- 09,6.168e-09,5.805e-09,5.532e-09,5.420e-09,5.408e-09,4.891e-09,4.754e- 09,4.640e-09,4.536e-09,4.439e-09,4.345e-09,4.255e-09,4.165e-09,4.077e- 09,3.989e-09,3.900e-09,9.979e-09,9.687e-09,9.411e-09,9.155e-09,8.919e- 09,8.695e-09,8.482e-09,8.283e-09,8.097e-09,7.922e-09,7.757e-09,7.605e- 09,7.466e-09,7.340e-09,7.230e-09,7.138e-09,7.065e-09,7.014e-09,6.987e- 09,6.987e-09,7.018e-09,7.084e-09,7.189e-09,7.336e-09,7.528e-09,7.770e- 09,8.065e-09,8.413e-09,8.814e-09,9.269e-09,9.778e-09,3.559e-09,3.692e- 09,3.825e-09,3.953e-09,4.065e-09,4.167e-09,4.276e-09,4.395e-09,4.517e- 09,4.627e-09,4.447e-09,9.993e-09,4.652e-09,4.895e-09,5.116e-09,5.325e- 09,5.516e-09,5.730e-09,5.967e-09,6.143e-09,6.260e-09,6.455e-09,6.735e- 09,6.875e-09,6.858e-09,6.986e-09,7.327e-09,7.441e-09,7.262e-09,7.305e- 09,7.705e-09,7.789e-09,7.488e-09,7.487e-09,7.892e-09,7.915e-09,7.607e- 09,7.642e-09,7.949e-09,7.968e-09,8.027e-09,3.936e-09,7.316e-09,7.224e- 09,7.121e-09,6.955e-09,6.516e-09,6.351e-09,6.088e-09,5.262e-09,4.414e- 09,4.037e-09,3.932e-09,4.722e-09,5.204e-09,5.504e-09,5.850e-09,6.074e- 09,6.147e-09,6.168e-09,6.150e-09,6.074e-09,5.957e-09,5.818e-09,5.662e- 09,5.500e-09,5.354e-09,5.246e-09,5.205e-09,5.247e-09,5.374e-09,5.574e- 09,5.830e-09,6.125e-09,6.443e-09,6.772e-09,6.302e-09,7.512e-09,7.840e- 09,8.131e-09,8.378e-09,8.556e-09,8.639e-09,8.604e-09,8.445e-09,8.176e- 09,7.823e-09,7.415e-09,6.978e-09,6.531e-09,6.089e-09,5.658e-09,5.232e- 09,4.805e-09,4.379e-09,3.982e-09,3.685e-09,3.534e-09,3.517e-09,3.598e- 09,3.711e-09,3.809e-09,3.880e-09,3.921e-09,3.924e-09,3.890e-09,3.829e- 09,3.751e-09,3.652e-09,3.528e-09,9.895e-09,9.753e-09,9.517e-09,8.974e- 09,7.762e-09,7.407e-09,7.238e-09,4.489e-09\PG=C01 [X(C2H4O2)]\\@ The archive entry for this job was punched. WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 8 hours 27 minutes 19.8 seconds. Elapsed time: 0 days 0 hours 40 minutes 44.3 seconds. File lengths (MBytes): RWF= 28 Int= 0 D2E= 0 Chk= 19 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 19:28:36 2026.