Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/61827/Gau-462768.inp" -scrdir="/scratch/webmo-1704971/61827/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 462769. 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). 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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 14-Aug-2023 ****************************************** ---------------------------------------------------------------- #N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity ---------------------------------------------------------------- 1/18=120,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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 acetic acid ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 C 2 B4 1 A3 3 D2 0 H 5 B5 2 A4 1 D3 0 H 5 B6 2 A5 1 D4 0 H 5 B7 2 A6 1 D5 0 Variables: B1 1.21005 B2 1.35879 B3 0.97571 B4 1.50815 B5 1.09011 B6 1.09497 B7 1.09497 A1 122.45566 A2 105.86325 A3 126.18162 A4 109.49901 A5 110.00751 A6 110.00751 D1 0. D2 180. D3 0. D4 120.99131 D5 -120.99131 The following ModRedundant input section has been read: D 1 2 3 4 S 60 6.0000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2101 estimate D2E/DX2 ! ! R2 R(2,3) 1.3588 estimate D2E/DX2 ! ! R3 R(2,5) 1.5081 estimate D2E/DX2 ! ! R4 R(3,4) 0.9757 estimate D2E/DX2 ! ! R5 R(5,6) 1.0901 estimate D2E/DX2 ! ! R6 R(5,7) 1.095 estimate D2E/DX2 ! ! R7 R(5,8) 1.095 estimate D2E/DX2 ! ! A1 A(1,2,3) 122.4557 estimate D2E/DX2 ! ! A2 A(1,2,5) 126.1816 estimate D2E/DX2 ! ! A3 A(3,2,5) 111.3627 estimate D2E/DX2 ! ! A4 A(2,3,4) 105.8633 estimate D2E/DX2 ! ! A5 A(2,5,6) 109.499 estimate D2E/DX2 ! ! A6 A(2,5,7) 110.0075 estimate D2E/DX2 ! ! A7 A(2,5,8) 110.0075 estimate D2E/DX2 ! ! A8 A(6,5,7) 109.9914 estimate D2E/DX2 ! ! A9 A(6,5,8) 109.9914 estimate D2E/DX2 ! ! A10 A(7,5,8) 107.3188 estimate D2E/DX2 ! ! D1 D(1,2,3,4) 0.0 Scan ! ! D2 D(5,2,3,4) 180.0 estimate D2E/DX2 ! ! D3 D(1,2,5,6) 0.0 estimate D2E/DX2 ! ! D4 D(1,2,5,7) 120.9913 estimate D2E/DX2 ! ! D5 D(1,2,5,8) -120.9913 estimate D2E/DX2 ! ! D6 D(3,2,5,6) 180.0 estimate D2E/DX2 ! ! D7 D(3,2,5,7) -59.0087 estimate D2E/DX2 ! ! D8 D(3,2,5,8) 59.0087 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= 61 Number of steps in this run= 35 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.210052 3 8 0 1.146556 0.000000 1.939242 4 1 0 1.875270 0.000000 1.290412 5 6 0 -1.217300 0.000000 2.100381 6 1 0 -2.117627 0.000000 1.485773 7 1 0 -1.206933 -0.882011 2.749162 8 1 0 -1.206933 0.882011 2.749162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210052 0.000000 3 O 2.252831 1.358789 0.000000 4 H 2.276357 1.876991 0.975707 0.000000 5 C 2.427637 1.508146 2.369342 3.196879 0.000000 6 H 2.586865 2.135502 3.295531 3.997674 1.090107 7 H 3.129301 2.145575 2.640610 3.522196 1.094974 8 H 3.129301 2.145575 2.640610 3.522196 1.094974 6 7 8 6 H 0.000000 7 H 1.789821 0.000000 8 H 1.789821 1.764022 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): 11.2775444 9.4086593 5.2979749 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7321845827 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081786682 A.U. after 13 cycles NFock= 13 Conv=0.81D-08 -V/T= 2.0089 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19566 -19.13906 -10.32364 -10.20059 -1.10413 Alpha occ. eigenvalues -- -1.01391 -0.75836 -0.60950 -0.48839 -0.47479 Alpha occ. eigenvalues -- -0.46708 -0.41244 -0.39321 -0.39196 -0.31842 Alpha occ. eigenvalues -- -0.27542 Alpha virt. eigenvalues -- 0.00979 0.07428 0.11543 0.15615 0.16980 Alpha virt. eigenvalues -- 0.21389 0.28871 0.33190 0.52252 0.54094 Alpha virt. eigenvalues -- 0.58308 0.60384 0.62029 0.67078 0.76111 Alpha virt. eigenvalues -- 0.78799 0.84539 0.85658 0.88993 0.92982 Alpha virt. eigenvalues -- 0.93347 0.96983 1.03403 1.06734 1.08911 Alpha virt. eigenvalues -- 1.33330 1.37581 1.40080 1.48757 1.57541 Alpha virt. eigenvalues -- 1.71397 1.73758 1.79818 1.80195 1.83971 Alpha virt. eigenvalues -- 1.89527 1.97666 2.04433 2.18810 2.21127 Alpha virt. eigenvalues -- 2.31623 2.43725 2.45780 2.64013 2.68709 Alpha virt. eigenvalues -- 2.81050 2.95241 3.06368 3.78760 4.01774 Alpha virt. eigenvalues -- 4.14425 4.43017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.995040 0.602453 -0.088029 0.011824 -0.075643 0.002811 2 C 0.602453 4.293599 0.269308 -0.005227 0.348075 -0.026019 3 O -0.088029 0.269308 8.256977 0.213970 -0.104483 0.003294 4 H 0.011824 -0.005227 0.213970 0.361100 0.010929 -0.000320 5 C -0.075643 0.348075 -0.104483 0.010929 5.260576 0.364758 6 H 0.002811 -0.026019 0.003294 -0.000320 0.364758 0.513637 7 H 0.001144 -0.018993 0.002578 -0.000330 0.355550 -0.022193 8 H 0.001144 -0.018993 0.002578 -0.000330 0.355550 -0.022193 7 8 1 O 0.001144 0.001144 2 C -0.018993 -0.018993 3 O 0.002578 0.002578 4 H -0.000330 -0.000330 5 C 0.355550 0.355550 6 H -0.022193 -0.022193 7 H 0.520502 -0.024177 8 H -0.024177 0.520502 Mulliken charges: 1 1 O -0.450745 2 C 0.555798 3 O -0.556191 4 H 0.408385 5 C -0.515312 6 H 0.186225 7 H 0.185920 8 H 0.185920 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.450745 2 C 0.555798 3 O -0.147806 5 C 0.042753 Electronic spatial extent (au): = 463.2138 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1560 Y= 0.0000 Z= 1.5709 Tot= 1.5786 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8414 YY= -22.6901 ZZ= -23.3430 XY= -0.0000 XZ= -2.2850 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7834 YY= -1.0652 ZZ= -1.7182 XY= -0.0000 XZ= -2.2850 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.6997 YYY= 0.0000 ZZZ= -100.8252 XYY= 1.8549 XXY= 0.0000 XXZ= -29.0653 XZZ= -6.1377 YZZ= 0.0000 YYZ= -31.1096 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.3373 YYYY= -25.1725 ZZZZ= -405.9201 XXXY= -0.0000 XXXZ= 29.4071 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -2.8186 ZZZY= 0.0000 XXYY= -29.6638 XXZZ= -91.9034 YYZZ= -66.1260 XXYZ= 0.0000 YYXZ= 4.9061 ZZXY= -0.0000 N-N= 1.207321845827D+02 E-N=-7.784192230801D+02 KE= 2.270708456569D+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 8 0.000009301 0.000000000 -0.000018269 2 6 -0.000034678 0.000000000 -0.000022558 3 8 0.000010867 -0.000000000 0.000025871 4 1 0.000009052 -0.000000000 0.000001770 5 6 0.000007212 -0.000000000 0.000015834 6 1 -0.000001946 -0.000000000 0.000013212 7 1 0.000000097 -0.000001504 -0.000007930 8 1 0.000000097 0.000001504 -0.000007930 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034678 RMS 0.000012274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037123 RMS 0.000013388 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 1 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00658 0.01256 0.07366 0.07441 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.31538 0.34244 0.34244 0.34800 0.52228 Eigenvalues --- 0.53193 0.999301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.64025919D-08 EMin= 6.58188851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011971 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 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 2.28667 0.00002 0.00000 0.00002 0.00002 2.28669 R2 2.56774 0.00003 0.00000 0.00006 0.00006 2.56780 R3 2.84998 0.00000 0.00000 0.00001 0.00001 2.84999 R4 1.84382 0.00001 0.00000 0.00001 0.00001 1.84383 R5 2.06000 -0.00001 0.00000 -0.00002 -0.00002 2.05999 R6 2.06920 -0.00000 0.00000 -0.00001 -0.00001 2.06919 R7 2.06920 -0.00000 0.00000 -0.00001 -0.00001 2.06919 A1 2.13725 0.00001 0.00000 0.00003 0.00003 2.13729 A2 2.20228 0.00003 0.00000 0.00012 0.00012 2.20240 A3 1.94365 -0.00004 0.00000 -0.00015 -0.00015 1.94350 A4 1.84766 0.00001 0.00000 0.00008 0.00008 1.84775 A5 1.91112 0.00002 0.00000 0.00011 0.00011 1.91123 A6 1.91999 -0.00001 0.00000 -0.00004 -0.00004 1.91995 A7 1.91999 -0.00001 0.00000 -0.00004 -0.00004 1.91995 A8 1.91971 -0.00001 0.00000 -0.00004 -0.00004 1.91967 A9 1.91971 -0.00001 0.00000 -0.00004 -0.00004 1.91967 A10 1.87307 0.00001 0.00000 0.00005 0.00005 1.87312 D1 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.11170 -0.00000 0.00000 -0.00000 -0.00000 2.11169 D5 -2.11170 0.00000 0.00000 0.00000 0.00000 -2.11169 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -1.02990 -0.00000 0.00000 -0.00000 -0.00000 -1.02990 D8 1.02990 0.00000 0.00000 0.00000 0.00000 1.02990 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-8.201298D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2101 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5081 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9757 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.095 -DE/DX = 0.0 ! ! R7 R(5,8) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.4557 -DE/DX = 0.0 ! ! A2 A(1,2,5) 126.1816 -DE/DX = 0.0 ! ! A3 A(3,2,5) 111.3627 -DE/DX = 0.0 ! ! A4 A(2,3,4) 105.8633 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.499 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0075 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.0075 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9914 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.9914 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3188 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D2 D(5,2,3,4) 180.0 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 0.0 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 120.9913 -DE/DX = 0.0 ! ! D5 D(1,2,5,8) -120.9913 -DE/DX = 0.0 ! ! D6 D(3,2,5,6) 180.0 -DE/DX = 0.0 ! ! D7 D(3,2,5,7) -59.0087 -DE/DX = 0.0 ! ! D8 D(3,2,5,8) 59.0087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01114389 RMS(Int)= 0.01296918 Iteration 2 RMS(Cart)= 0.00050129 RMS(Int)= 0.01296282 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.01296282 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01296282 Iteration 1 RMS(Cart)= 0.00427233 RMS(Int)= 0.00496356 Iteration 2 RMS(Cart)= 0.00163809 RMS(Int)= 0.00551858 Iteration 3 RMS(Cart)= 0.00062737 RMS(Int)= 0.00598026 Iteration 4 RMS(Cart)= 0.00024016 RMS(Int)= 0.00618440 Iteration 5 RMS(Cart)= 0.00009192 RMS(Int)= 0.00626604 Iteration 6 RMS(Cart)= 0.00003518 RMS(Int)= 0.00629777 Iteration 7 RMS(Cart)= 0.00001346 RMS(Int)= 0.00630998 Iteration 8 RMS(Cart)= 0.00000515 RMS(Int)= 0.00631467 Iteration 9 RMS(Cart)= 0.00000197 RMS(Int)= 0.00631646 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00631715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001632 -0.014854 -0.000408 2 6 0 0.000170 0.001663 1.209547 3 8 0 1.146442 -0.030419 1.938582 4 1 0 1.875179 0.032172 1.292598 5 6 0 -1.216927 0.002703 2.100163 6 1 0 -2.117453 0.007417 1.485879 7 1 0 -1.209126 -0.881356 2.746179 8 1 0 -1.203620 0.882675 2.751645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210069 0.000000 3 O 2.253442 1.358845 0.000000 4 H 2.279582 1.877095 0.975844 0.000000 5 C 2.426859 1.508152 2.369117 3.195958 0.000000 6 H 2.585777 2.135584 3.295358 3.997384 1.090099 7 H 3.122916 2.145544 2.631541 3.529925 1.094969 8 H 3.134347 2.145544 2.649075 3.511577 1.094969 6 7 8 6 H 0.000000 7 H 1.789786 0.000000 8 H 1.789786 1.764048 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2690986 9.4142768 5.2986609 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7302315423 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001517 -0.017406 -0.000672 Rot= 0.999991 -0.000079 -0.000185 0.004214 Ang= -0.48 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081543428 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000280563 0.003107579 0.000021826 2 6 -0.000581975 -0.006468932 -0.000080204 3 8 0.000291392 0.004387805 -0.000068298 4 1 0.000025332 -0.002147343 0.000030637 5 6 -0.000008130 0.001223717 0.000066913 6 1 -0.000003017 -0.000021650 0.000003784 7 1 0.000187619 -0.000041331 -0.000110210 8 1 -0.000191783 -0.000039845 0.000135551 ------------------------------------------------------------------- Cartesian Forces: Max 0.006468932 RMS 0.001796893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002863566 RMS 0.000793945 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00658 0.01262 0.07365 0.07441 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.24979 0.25000 Eigenvalues --- 0.31538 0.34244 0.34244 0.34800 0.52228 Eigenvalues --- 0.53193 0.999301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48130064D-04 EMin= 6.58188851D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01973746 RMS(Int)= 0.00046130 Iteration 2 RMS(Cart)= 0.00053285 RMS(Int)= 0.00024110 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00024110 Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000413 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00000447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28670 -0.00006 0.00000 -0.00006 -0.00006 2.28663 R2 2.56785 0.00019 0.00000 0.00036 0.00036 2.56821 R3 2.84999 0.00007 0.00000 0.00022 0.00022 2.85022 R4 1.84408 -0.00014 0.00000 -0.00027 -0.00027 1.84381 R5 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R6 2.06919 -0.00003 0.00000 -0.00009 -0.00009 2.06910 R7 2.06919 0.00005 0.00000 0.00014 0.00014 2.06933 A1 2.13814 -0.00027 0.00000 -0.00006 -0.00076 2.13738 A2 2.20097 0.00028 0.00000 0.00161 0.00092 2.20189 A3 1.94331 0.00006 0.00000 0.00098 0.00029 1.94359 A4 1.84760 0.00024 0.00000 0.00151 0.00151 1.84911 A5 1.91123 0.00001 0.00000 0.00006 0.00006 1.91129 A6 1.91995 -0.00041 0.00000 -0.00294 -0.00294 1.91701 A7 1.91995 0.00043 0.00000 0.00300 0.00300 1.92295 A8 1.91967 0.00009 0.00000 -0.00009 -0.00009 1.91958 A9 1.91967 -0.00010 0.00000 0.00008 0.00008 1.91975 A10 1.87312 -0.00001 0.00000 -0.00011 -0.00011 1.87301 D1 0.10472 -0.00286 0.00000 0.00000 0.00000 0.10472 D2 -3.07661 -0.00093 0.00000 0.06553 0.06548 -3.01113 D3 -0.02074 0.00110 0.00000 0.03560 0.03561 0.01487 D4 2.09096 0.00096 0.00000 0.03366 0.03368 2.12463 D5 -2.13243 0.00095 0.00000 0.03356 0.03357 -2.09886 D6 -3.12086 -0.00090 0.00000 -0.03276 -0.03277 3.12956 D7 -1.00916 -0.00105 0.00000 -0.03469 -0.03470 -1.04387 D8 1.05064 -0.00105 0.00000 -0.03480 -0.03481 1.01583 Item Value Threshold Converged? Maximum Force 0.000844 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.060488 0.001800 NO RMS Displacement 0.019737 0.001200 NO Predicted change in Energy=-7.526797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001246 -0.016653 -0.001048 2 6 0 -0.000304 -0.028995 1.208924 3 8 0 1.146934 -0.038887 1.937437 4 1 0 1.873617 0.064181 1.294549 5 6 0 -1.216745 0.000687 2.100140 6 1 0 -2.117369 0.020335 1.486296 7 1 0 -1.224495 -0.882136 2.747765 8 1 0 -1.187357 0.881468 2.750122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210035 0.000000 3 O 2.253117 1.359038 0.000000 4 H 2.280399 1.878189 0.975703 0.000000 5 C 2.427495 1.508269 2.369602 3.194268 0.000000 6 H 2.586800 2.135728 3.295863 3.995831 1.090099 7 H 3.130714 2.143485 2.644121 3.550444 1.094922 8 H 3.127685 2.147866 2.637504 3.486576 1.095041 6 7 8 6 H 0.000000 7 H 1.789688 0.000000 8 H 1.789896 1.763996 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2696883 9.4095554 5.2980198 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7218642064 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000092 -0.013171 -0.000931 Rot= 1.000000 -0.000158 -0.000078 0.000984 Ang= -0.11 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081431878 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000015470 0.000001241 0.000092668 2 6 -0.000026518 0.003157297 -0.000275717 3 8 0.000026240 0.002562111 0.000431628 4 1 0.000050684 -0.002990775 -0.000244062 5 6 -0.000035373 -0.002379726 0.000004183 6 1 -0.000014966 -0.000255647 -0.000003447 7 1 -0.000492230 -0.000034966 0.000395267 8 1 0.000507633 -0.000059536 -0.000400520 ------------------------------------------------------------------- Cartesian Forces: Max 0.003157297 RMS 0.001161244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003338654 RMS 0.000910311 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 2 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 1 DE= 1.12D-04 DEPred=-7.53D-05 R=-1.48D+00 Trust test=-1.48D+00 RLast= 1.06D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00657 0.04270 0.07393 0.07449 0.15977 Eigenvalues --- 0.16000 0.16000 0.16777 0.24964 0.25000 Eigenvalues --- 0.31536 0.34244 0.34284 0.34800 0.52215 Eigenvalues --- 0.53168 0.999281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.30059924D-06 EMin= 6.56784954D-03 Quartic linear search produced a step of -0.71496. Iteration 1 RMS(Cart)= 0.01499397 RMS(Int)= 0.00020687 Iteration 2 RMS(Cart)= 0.00027912 RMS(Int)= 0.00005029 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005029 Iteration 1 RMS(Cart)= 0.00000314 RMS(Int)= 0.00000365 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000439 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28663 -0.00009 0.00005 -0.00007 -0.00003 2.28661 R2 2.56821 0.00017 -0.00026 0.00035 0.00009 2.56830 R3 2.85022 -0.00003 -0.00016 0.00013 -0.00002 2.85019 R4 1.84381 -0.00012 0.00019 -0.00026 -0.00007 1.84375 R5 2.05999 0.00001 -0.00000 0.00001 0.00001 2.06000 R6 2.06910 0.00027 0.00006 0.00016 0.00022 2.06932 R7 2.06933 -0.00027 -0.00010 -0.00013 -0.00023 2.06910 A1 2.13738 -0.00000 0.00054 -0.00097 -0.00028 2.13710 A2 2.20189 0.00003 -0.00066 0.00088 0.00037 2.20226 A3 1.94359 0.00001 -0.00020 0.00008 0.00002 1.94361 A4 1.84911 -0.00007 -0.00108 0.00098 -0.00010 1.84901 A5 1.91129 0.00001 -0.00004 0.00007 0.00003 1.91132 A6 1.91701 0.00101 0.00210 -0.00020 0.00190 1.91891 A7 1.92295 -0.00103 -0.00214 0.00020 -0.00194 1.92100 A8 1.91958 -0.00036 0.00007 -0.00045 -0.00038 1.91919 A9 1.91975 0.00037 -0.00006 0.00047 0.00041 1.92016 A10 1.87301 0.00000 0.00008 -0.00008 -0.00000 1.87300 D1 0.10472 -0.00198 -0.00000 0.00000 -0.00000 0.10472 D2 -3.01113 -0.00334 -0.04682 0.00004 -0.04673 -3.05785 D3 0.01487 -0.00076 -0.02546 0.00410 -0.02138 -0.00650 D4 2.12463 -0.00056 -0.02408 0.00345 -0.02064 2.10399 D5 -2.09886 -0.00057 -0.02400 0.00335 -0.02067 -2.11952 D6 3.12956 0.00066 0.02343 0.00402 0.02746 -3.12616 D7 -1.04387 0.00086 0.02481 0.00337 0.02820 -1.01567 D8 1.01583 0.00085 0.02489 0.00327 0.02817 1.04400 Item Value Threshold Converged? Maximum Force 0.002111 0.000450 NO RMS Force 0.000774 0.000300 NO Maximum Displacement 0.045545 0.001800 NO RMS Displacement 0.014987 0.001200 NO Predicted change in Energy=-2.151177D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001004 -0.012979 -0.000825 2 6 0 -0.000272 -0.006560 1.209178 3 8 0 1.146652 -0.034424 1.937813 4 1 0 1.875397 0.040079 1.293369 5 6 0 -1.217137 0.002382 2.100243 6 1 0 -2.117897 0.008925 1.486311 7 1 0 -1.212462 -0.880685 2.747763 8 1 0 -1.200244 0.883262 2.750333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210021 0.000000 3 O 2.252974 1.359088 0.000000 4 H 2.280052 1.878136 0.975668 0.000000 5 C 2.427695 1.508257 2.369649 3.196284 0.000000 6 H 2.587139 2.135739 3.295909 3.998074 1.090103 7 H 3.126544 2.144934 2.633931 3.535243 1.095039 8 H 3.132140 2.146363 2.647689 3.506176 1.094921 6 7 8 6 H 0.000000 7 H 1.789547 0.000000 8 H 1.790058 1.763991 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2727118 9.4076748 5.2973676 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7206789577 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000133 -0.000199 -0.000553 Rot= 1.000000 -0.000632 -0.000008 0.000571 Ang= -0.10 deg. B after Tr= 0.000211 0.012974 0.000391 Rot= 1.000000 -0.000475 0.000070 -0.000411 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081565191 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000024061 0.002221691 0.000026591 2 6 -0.000029628 -0.003706453 -0.000159681 3 8 -0.000025259 0.003857915 0.000352169 4 1 0.000005993 -0.002371620 -0.000188701 5 6 0.000055041 -0.000001853 -0.000014346 6 1 -0.000000883 -0.000017485 -0.000002751 7 1 0.000014591 0.000008057 0.000014154 8 1 0.000004205 0.000009748 -0.000027435 ------------------------------------------------------------------- Cartesian Forces: Max 0.003857915 RMS 0.001280863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601511 RMS 0.000664170 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 2 out of 61 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= -1.33D-04 DEPred=-2.15D-05 R= 6.20D+00 TightC=F SS= 1.41D+00 RLast= 7.64D-02 DXNew= 2.5227D-01 2.2935D-01 Trust test= 6.20D+00 RLast= 7.64D-02 DXMaxT set to 2.29D-01 ITU= 1 -1 0 Eigenvalues --- 0.00638 0.04277 0.07400 0.07443 0.15997 Eigenvalues --- 0.16000 0.16043 0.16752 0.24906 0.25223 Eigenvalues --- 0.31559 0.34244 0.34280 0.34800 0.52163 Eigenvalues --- 0.53121 0.999081000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.86843819D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.00714 -0.00714 Iteration 1 RMS(Cart)= 0.00148940 RMS(Int)= 0.00000145 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Iteration 1 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28661 -0.00004 -0.00000 -0.00004 -0.00004 2.28657 R2 2.56830 0.00004 0.00000 0.00008 0.00008 2.56839 R3 2.85019 -0.00008 -0.00000 -0.00024 -0.00024 2.84995 R4 1.84375 -0.00005 -0.00000 -0.00010 -0.00011 1.84364 R5 2.06000 0.00000 0.00000 0.00001 0.00001 2.06000 R6 2.06932 0.00000 0.00000 0.00001 0.00001 2.06933 R7 2.06910 -0.00001 -0.00000 -0.00003 -0.00003 2.06907 A1 2.13710 0.00014 -0.00000 0.00060 0.00060 2.13770 A2 2.20226 -0.00001 0.00000 -0.00014 -0.00014 2.20212 A3 1.94361 -0.00011 0.00000 -0.00045 -0.00045 1.94316 A4 1.84901 -0.00006 -0.00000 -0.00038 -0.00038 1.84863 A5 1.91132 0.00000 0.00000 0.00003 0.00003 1.91134 A6 1.91891 -0.00000 0.00001 -0.00001 0.00000 1.91891 A7 1.92100 -0.00003 -0.00001 -0.00017 -0.00018 1.92082 A8 1.91919 0.00001 -0.00000 0.00006 0.00006 1.91925 A9 1.92016 0.00001 0.00000 0.00004 0.00004 1.92020 A10 1.87300 0.00001 -0.00000 0.00005 0.00005 1.87306 D1 0.10472 -0.00260 -0.00000 0.00000 0.00000 0.10472 D2 -3.05785 -0.00161 -0.00033 0.00052 0.00019 -3.05767 D3 -0.00650 0.00053 -0.00015 0.00329 0.00314 -0.00336 D4 2.10399 0.00054 -0.00015 0.00338 0.00323 2.10723 D5 -2.11952 0.00054 -0.00015 0.00334 0.00319 -2.11634 D6 -3.12616 -0.00050 0.00020 0.00274 0.00294 -3.12323 D7 -1.01567 -0.00049 0.00020 0.00283 0.00303 -1.01264 D8 1.04400 -0.00050 0.00020 0.00278 0.00298 1.04699 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003978 0.001800 NO RMS Displacement 0.001489 0.001200 NO Predicted change in Energy=-2.853067D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001324 -0.010874 -0.000963 2 6 0 -0.000301 -0.006234 1.209027 3 8 0 1.146380 -0.035822 1.938059 4 1 0 1.875112 0.039209 1.293746 5 6 0 -1.216972 0.002363 2.100144 6 1 0 -2.117828 0.007296 1.486330 7 1 0 -1.211241 -0.879963 2.748672 8 1 0 -1.200793 0.884024 2.749169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210000 0.000000 3 O 2.253365 1.359132 0.000000 4 H 2.280306 1.877876 0.975613 0.000000 5 C 2.427473 1.508128 2.369211 3.195719 0.000000 6 H 2.586882 2.135649 3.295598 3.997709 1.090107 7 H 3.127252 2.144827 2.632117 3.533732 1.095043 8 H 3.130941 2.146107 2.648252 3.506161 1.094907 6 7 8 6 H 0.000000 7 H 1.789591 0.000000 8 H 1.790074 1.764018 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2690107 9.4116538 5.2978180 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7239460048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000182 0.003080 -0.000005 Rot= 1.000000 -0.000528 0.000002 0.000236 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081565613 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000094221 0.002216669 0.000036990 2 6 -0.000131764 -0.003704905 -0.000061168 3 8 -0.000031406 0.003856627 0.000209525 4 1 0.000096039 -0.002365247 -0.000197165 5 6 -0.000018189 -0.000046866 0.000000844 6 1 -0.000006342 -0.000000765 0.000007335 7 1 0.000007399 0.000023008 0.000018257 8 1 -0.000009957 0.000021479 -0.000014618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003856627 RMS 0.001278615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002601112 RMS 0.000662687 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 2 out of 61 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= -4.22D-07 DEPred=-2.85D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.62D-03 DXMaxT set to 2.29D-01 ITU= 0 1 -1 0 Eigenvalues --- 0.00177 0.04286 0.07383 0.07438 0.15964 Eigenvalues --- 0.15999 0.16688 0.16992 0.24795 0.30156 Eigenvalues --- 0.34204 0.34246 0.34800 0.43505 0.52854 Eigenvalues --- 0.56017 0.997551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.09100357D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.99964 -2.00000 0.00036 Iteration 1 RMS(Cart)= 0.00467159 RMS(Int)= 0.00001106 Iteration 2 RMS(Cart)= 0.00001191 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28657 -0.00005 -0.00008 -0.00007 -0.00015 2.28642 R2 2.56839 0.00003 0.00017 0.00007 0.00024 2.56863 R3 2.84995 0.00003 -0.00048 0.00031 -0.00017 2.84978 R4 1.84364 0.00002 -0.00021 0.00012 -0.00009 1.84355 R5 2.06000 0.00000 0.00001 0.00000 0.00002 2.06002 R6 2.06933 -0.00001 0.00002 -0.00004 -0.00002 2.06931 R7 2.06907 0.00001 -0.00005 0.00006 0.00000 2.06908 A1 2.13770 -0.00007 0.00120 -0.00075 0.00045 2.13814 A2 2.20212 0.00005 -0.00029 0.00031 0.00003 2.20214 A3 1.94316 0.00003 -0.00091 0.00045 -0.00046 1.94270 A4 1.84863 0.00004 -0.00076 0.00073 -0.00003 1.84860 A5 1.91134 0.00001 0.00006 0.00017 0.00023 1.91157 A6 1.91891 0.00002 0.00000 0.00026 0.00026 1.91917 A7 1.92082 -0.00002 -0.00037 -0.00018 -0.00055 1.92028 A8 1.91925 0.00000 0.00012 0.00014 0.00025 1.91951 A9 1.92020 -0.00001 0.00008 -0.00029 -0.00021 1.91999 A10 1.87306 -0.00000 0.00011 -0.00011 0.00000 1.87306 D1 0.10472 -0.00260 0.00000 0.00000 0.00000 0.10472 D2 -3.05767 -0.00161 0.00039 0.00030 0.00069 -3.05698 D3 -0.00336 0.00052 0.00629 0.00364 0.00993 0.00656 D4 2.10723 0.00054 0.00647 0.00408 0.01055 2.11778 D5 -2.11634 0.00054 0.00638 0.00400 0.01039 -2.10595 D6 -3.12323 -0.00051 0.00586 0.00334 0.00920 -3.11403 D7 -1.01264 -0.00049 0.00605 0.00378 0.00983 -1.00281 D8 1.04699 -0.00050 0.00596 0.00370 0.00966 1.05664 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.012826 0.001800 NO RMS Displacement 0.004672 0.001200 NO Predicted change in Energy=-5.369047D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001568 -0.004087 -0.001167 2 6 0 -0.000417 -0.005243 1.208753 3 8 0 1.146065 -0.040336 1.938092 4 1 0 1.875098 0.036485 1.294402 5 6 0 -1.216879 0.002194 2.100009 6 1 0 -2.118002 0.002168 1.486552 7 1 0 -1.208033 -0.877586 2.751931 8 1 0 -1.203230 0.886406 2.745614 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209920 0.000000 3 O 2.253686 1.359260 0.000000 4 H 2.280793 1.877933 0.975564 0.000000 5 C 2.427336 1.508036 2.368867 3.195387 0.000000 6 H 2.587014 2.135742 3.295425 3.997867 1.090115 7 H 3.130193 2.144929 2.627756 3.530667 1.095031 8 H 3.127582 2.145633 2.651439 3.507774 1.094908 6 7 8 6 H 0.000000 7 H 1.789747 0.000000 8 H 1.789950 1.764010 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2657860 9.4145985 5.2980418 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7253654713 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000178 0.009918 -0.000107 Rot= 0.999998 -0.001709 0.000004 0.000752 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081566472 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000175437 0.002203528 -0.000028719 2 6 -0.000149053 -0.003695080 0.000089657 3 8 -0.000075626 0.003850444 0.000121908 4 1 0.000140020 -0.002351770 -0.000229975 5 6 -0.000068193 -0.000128279 0.000023809 6 1 0.000001677 0.000031010 0.000004873 7 1 0.000002049 0.000045307 0.000016329 8 1 -0.000026311 0.000044840 0.000002117 ------------------------------------------------------------------- Cartesian Forces: Max 0.003850444 RMS 0.001275548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002594192 RMS 0.000663154 Search for a local minimum. Step number 5 out of a maximum of 35 on scan point 2 out of 61 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= -8.59D-07 DEPred=-5.37D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 2.44D-02 DXMaxT set to 2.29D-01 ITU= 0 0 1 -1 0 Eigenvalues --- 0.00060 0.04295 0.07397 0.07505 0.15999 Eigenvalues --- 0.16091 0.16680 0.16976 0.24735 0.30334 Eigenvalues --- 0.34195 0.34246 0.34802 0.48164 0.53276 Eigenvalues --- 0.75057 1.011011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-1.66517263D-06. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00957200 RMS(Int)= 0.00004695 Iteration 2 RMS(Cart)= 0.00005030 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28642 0.00003 -0.00030 0.00014 -0.00016 2.28626 R2 2.56863 -0.00004 0.00048 -0.00022 0.00027 2.56889 R3 2.84978 0.00010 -0.00035 0.00026 -0.00009 2.84969 R4 1.84355 0.00007 -0.00018 0.00010 -0.00008 1.84347 R5 2.06002 -0.00000 0.00003 -0.00003 0.00000 2.06002 R6 2.06931 -0.00003 -0.00005 -0.00010 -0.00015 2.06916 R7 2.06908 0.00004 0.00000 0.00015 0.00015 2.06923 A1 2.13814 -0.00021 0.00089 -0.00064 0.00025 2.13839 A2 2.20214 0.00009 0.00005 0.00018 0.00023 2.20238 A3 1.94270 0.00014 -0.00092 0.00047 -0.00045 1.94225 A4 1.84860 0.00007 -0.00006 -0.00001 -0.00007 1.84853 A5 1.91157 -0.00000 0.00046 -0.00026 0.00020 1.91177 A6 1.91917 0.00004 0.00053 0.00041 0.00094 1.92011 A7 1.92028 -0.00000 -0.00109 -0.00005 -0.00114 1.91914 A8 1.91951 0.00001 0.00051 0.00035 0.00085 1.92036 A9 1.91999 -0.00003 -0.00042 -0.00042 -0.00084 1.91915 A10 1.87306 -0.00001 0.00000 -0.00002 -0.00002 1.87304 D1 0.10472 -0.00259 0.00000 0.00000 0.00000 0.10472 D2 -3.05698 -0.00160 0.00138 0.00027 0.00166 -3.05532 D3 0.00656 0.00050 0.01986 0.00034 0.02019 0.02676 D4 2.11778 0.00054 0.02111 0.00086 0.02197 2.13975 D5 -2.10595 0.00054 0.02077 0.00105 0.02182 -2.08412 D6 -3.11403 -0.00053 0.01840 0.00006 0.01846 -3.09557 D7 -1.00281 -0.00049 0.01965 0.00058 0.02024 -0.98257 D8 1.05664 -0.00049 0.01932 0.00077 0.02009 1.07674 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.026495 0.001800 NO RMS Displacement 0.009572 0.001200 NO Predicted change in Energy=-8.259719D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001578 0.009934 -0.001325 2 6 0 -0.000559 -0.003354 1.208437 3 8 0 1.145658 -0.049692 1.937827 4 1 0 1.875102 0.031068 1.295149 5 6 0 -1.216809 0.001637 2.099919 6 1 0 -2.118169 -0.008175 1.486886 7 1 0 -1.201977 -0.872642 2.758962 8 1 0 -1.208635 0.891224 2.738329 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209835 0.000000 3 O 2.253889 1.359401 0.000000 4 H 2.281056 1.877979 0.975523 0.000000 5 C 2.427361 1.507989 2.368578 3.195064 0.000000 6 H 2.587481 2.135845 3.295094 3.998064 1.090117 7 H 3.136731 2.145506 2.619714 3.525317 1.094953 8 H 3.120795 2.144828 2.658725 3.511704 1.094987 6 7 8 6 H 0.000000 7 H 1.790220 0.000000 8 H 1.789492 1.763999 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2636520 9.4163341 5.2981283 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7258466947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000036 0.020436 -0.000092 Rot= 0.999993 -0.003544 0.000014 0.001539 Ang= -0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081567538 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000209949 0.002174745 -0.000093012 2 6 -0.000124825 -0.003668016 0.000244314 3 8 -0.000119970 0.003837289 0.000075065 4 1 0.000174253 -0.002332472 -0.000270355 5 6 -0.000101522 -0.000180557 0.000029480 6 1 0.000000221 0.000056323 0.000001150 7 1 -0.000003498 0.000056535 0.000002411 8 1 -0.000034608 0.000056152 0.000010948 ------------------------------------------------------------------- Cartesian Forces: Max 0.003837289 RMS 0.001269107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002578094 RMS 0.000662642 Search for a local minimum. Step number 6 out of a maximum of 35 on scan point 2 out of 61 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 6 DE= -1.07D-06 DEPred=-8.26D-07 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 3.8572D-01 1.5083D-01 Trust test= 1.29D+00 RLast= 5.03D-02 DXMaxT set to 2.29D-01 ITU= 1 0 0 1 -1 0 Eigenvalues --- 0.00045 0.04273 0.07395 0.07575 0.16001 Eigenvalues --- 0.16107 0.16680 0.16979 0.24903 0.30354 Eigenvalues --- 0.34191 0.34250 0.34802 0.47889 0.53404 Eigenvalues --- 0.80447 1.046261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-5.58535238D-07. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.49982 -0.49982 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00475548 RMS(Int)= 0.00001180 Iteration 2 RMS(Cart)= 0.00001251 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28626 0.00012 -0.00008 0.00011 0.00003 2.28628 R2 2.56889 -0.00011 0.00013 -0.00015 -0.00002 2.56888 R3 2.84969 0.00014 -0.00004 0.00012 0.00008 2.84977 R4 1.84347 0.00012 -0.00004 0.00009 0.00005 1.84352 R5 2.06002 -0.00000 0.00000 0.00001 0.00001 2.06003 R6 2.06916 -0.00004 -0.00007 -0.00008 -0.00015 2.06901 R7 2.06923 0.00005 0.00008 0.00007 0.00015 2.06937 A1 2.13839 -0.00028 0.00012 -0.00035 -0.00023 2.13817 A2 2.20238 0.00007 0.00012 -0.00006 0.00006 2.20243 A3 1.94225 0.00023 -0.00022 0.00041 0.00019 1.94244 A4 1.84853 0.00010 -0.00003 0.00014 0.00010 1.84863 A5 1.91177 -0.00001 0.00010 -0.00010 0.00000 1.91177 A6 1.92011 0.00004 0.00047 0.00019 0.00066 1.92077 A7 1.91914 0.00001 -0.00057 -0.00005 -0.00062 1.91852 A8 1.92036 0.00002 0.00043 0.00018 0.00061 1.92097 A9 1.91915 -0.00004 -0.00042 -0.00026 -0.00068 1.91847 A10 1.87304 -0.00002 -0.00001 0.00004 0.00003 1.87307 D1 0.10472 -0.00258 0.00000 0.00000 -0.00000 0.10472 D2 -3.05532 -0.00159 0.00083 0.00015 0.00098 -3.05433 D3 0.02676 0.00048 0.01009 -0.00017 0.00993 0.03668 D4 2.13975 0.00053 0.01098 0.00012 0.01110 2.15084 D5 -2.08412 0.00054 0.01091 0.00025 0.01116 -2.07297 D6 -3.09557 -0.00054 0.00923 -0.00033 0.00890 -3.08667 D7 -0.98257 -0.00050 0.01011 -0.00004 0.01007 -0.97250 D8 1.07674 -0.00049 0.01004 0.00009 0.01013 1.08687 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.013252 0.001800 NO RMS Displacement 0.004756 0.001200 NO Predicted change in Energy=-2.752861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001422 0.016947 -0.001207 2 6 0 -0.000556 -0.002515 1.208484 3 8 0 1.145663 -0.054391 1.937482 4 1 0 1.875244 0.028495 1.295192 5 6 0 -1.216859 0.001235 2.099973 6 1 0 -2.118184 -0.013195 1.486969 7 1 0 -1.199298 -0.870164 2.762620 8 1 0 -1.211555 0.893589 2.734673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209849 0.000000 3 O 2.253754 1.359392 0.000000 4 H 2.280934 1.878059 0.975549 0.000000 5 C 2.427446 1.508031 2.368756 3.195234 0.000000 6 H 2.587713 2.135887 3.295050 3.998248 1.090123 7 H 3.140161 2.145957 2.616330 3.523315 1.094873 8 H 3.117364 2.144474 2.662828 3.514089 1.095064 6 7 8 6 H 0.000000 7 H 1.790539 0.000000 8 H 1.789132 1.764017 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2649361 9.4148136 5.2979386 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7243658140 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000065 0.010191 0.000012 Rot= 0.999998 -0.001781 -0.000004 0.000762 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081567931 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000170029 0.002157123 -0.000074123 2 6 -0.000089650 -0.003642627 0.000179520 3 8 -0.000114483 0.003827346 0.000140019 4 1 0.000136550 -0.002328307 -0.000275616 5 6 -0.000074022 -0.000139398 0.000019834 6 1 0.000003981 0.000044354 -0.000001202 7 1 -0.000006294 0.000040189 0.000000623 8 1 -0.000026112 0.000041320 0.000010944 ------------------------------------------------------------------- Cartesian Forces: Max 0.003827346 RMS 0.001262025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002568696 RMS 0.000657730 Search for a local minimum. Step number 7 out of a maximum of 35 on scan point 2 out of 61 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 6 7 DE= -3.92D-07 DEPred=-2.75D-07 R= 1.43D+00 Trust test= 1.43D+00 RLast= 2.51D-02 DXMaxT set to 2.29D-01 ITU= 0 1 0 0 1 -1 0 Eigenvalues --- 0.00045 0.04259 0.07303 0.07476 0.16000 Eigenvalues --- 0.16116 0.16682 0.16997 0.24896 0.30127 Eigenvalues --- 0.34174 0.34244 0.34803 0.45251 0.53697 Eigenvalues --- 0.61026 1.010051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-3.36182254D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.57657 -0.57657 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00274308 RMS(Int)= 0.00000402 Iteration 2 RMS(Cart)= 0.00000423 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28628 0.00011 0.00001 0.00009 0.00011 2.28639 R2 2.56888 -0.00011 -0.00001 -0.00017 -0.00018 2.56869 R3 2.84977 0.00010 0.00005 0.00010 0.00015 2.84991 R4 1.84352 0.00009 0.00003 0.00007 0.00009 1.84361 R5 2.06003 -0.00000 0.00001 -0.00001 -0.00000 2.06003 R6 2.06901 -0.00003 -0.00009 -0.00005 -0.00014 2.06887 R7 2.06937 0.00004 0.00008 0.00006 0.00015 2.06952 A1 2.13817 -0.00021 -0.00013 -0.00026 -0.00039 2.13778 A2 2.20243 0.00005 0.00003 -0.00006 -0.00003 2.20241 A3 1.94244 0.00018 0.00011 0.00032 0.00043 1.94286 A4 1.84863 0.00006 0.00006 0.00005 0.00011 1.84874 A5 1.91177 -0.00001 0.00000 -0.00013 -0.00013 1.91164 A6 1.92077 0.00004 0.00038 0.00020 0.00057 1.92134 A7 1.91852 0.00001 -0.00036 -0.00001 -0.00037 1.91815 A8 1.92097 0.00001 0.00035 0.00015 0.00050 1.92147 A9 1.91847 -0.00003 -0.00039 -0.00022 -0.00061 1.91787 A10 1.87307 -0.00001 0.00002 0.00002 0.00004 1.87311 D1 0.10472 -0.00257 -0.00000 0.00000 -0.00000 0.10472 D2 -3.05433 -0.00159 0.00057 0.00002 0.00059 -3.05375 D3 0.03668 0.00048 0.00572 -0.00020 0.00552 0.04221 D4 2.15084 0.00052 0.00640 0.00002 0.00642 2.15726 D5 -2.07297 0.00053 0.00643 0.00016 0.00659 -2.06638 D6 -3.08667 -0.00053 0.00513 -0.00022 0.00491 -3.08175 D7 -0.97250 -0.00050 0.00581 0.00000 0.00581 -0.96669 D8 1.08687 -0.00049 0.00584 0.00014 0.00598 1.09285 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000071 0.000300 YES Maximum Displacement 0.007645 0.001800 NO RMS Displacement 0.002743 0.001200 NO Predicted change in Energy=-1.638335D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.001211 0.020993 -0.001003 2 6 0 -0.000479 -0.002072 1.208683 3 8 0 1.145827 -0.057104 1.937131 4 1 0 1.875399 0.027075 1.294924 5 6 0 -1.216937 0.000906 2.100094 6 1 0 -2.118092 -0.015982 1.486905 7 1 0 -1.198027 -0.868749 2.764870 8 1 0 -1.213447 0.894934 2.732581 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209906 0.000000 3 O 2.253477 1.359295 0.000000 4 H 2.280599 1.878085 0.975598 0.000000 5 C 2.427551 1.508109 2.369087 3.195548 0.000000 6 H 2.587746 2.135858 3.295081 3.998335 1.090122 7 H 3.142302 2.146385 2.614874 3.522668 1.094799 8 H 3.115409 2.144336 2.665575 3.515822 1.095143 6 7 8 6 H 0.000000 7 H 1.790789 0.000000 8 H 1.788815 1.764045 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2676785 9.4121494 5.2977069 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7228078921 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000114 0.005873 0.000071 Rot= 0.999999 -0.001034 -0.000011 0.000431 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081568133 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000104236 0.002148882 -0.000017584 2 6 -0.000072733 -0.003631984 0.000027534 3 8 -0.000072453 0.003820891 0.000248157 4 1 0.000079418 -0.002329333 -0.000264228 5 6 -0.000028168 -0.000055184 0.000002728 6 1 0.000002779 0.000017610 -0.000002173 7 1 -0.000003880 0.000014430 0.000000077 8 1 -0.000009200 0.000014689 0.000005490 ------------------------------------------------------------------- Cartesian Forces: Max 0.003820891 RMS 0.001258288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002563957 RMS 0.000653488 Search for a local minimum. Step number 8 out of a maximum of 35 on scan point 2 out of 61 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 6 7 8 DE= -2.03D-07 DEPred=-1.64D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 1.45D-02 DXMaxT set to 2.29D-01 ITU= 0 0 1 0 0 1 -1 0 Eigenvalues --- 0.00049 0.04277 0.06836 0.07422 0.15899 Eigenvalues --- 0.16004 0.16683 0.16986 0.23462 0.29478 Eigenvalues --- 0.34064 0.34239 0.34803 0.37856 0.50865 Eigenvalues --- 0.54815 0.988111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-7.89384165D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 0.85959 0.14041 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00044589 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28639 0.00006 -0.00002 0.00010 0.00008 2.28648 R2 2.56869 -0.00006 0.00003 -0.00018 -0.00016 2.56854 R3 2.84991 0.00003 -0.00002 0.00010 0.00008 2.84999 R4 1.84361 0.00003 -0.00001 0.00007 0.00006 1.84367 R5 2.06003 -0.00000 0.00000 -0.00000 -0.00000 2.06003 R6 2.06887 -0.00001 0.00002 -0.00005 -0.00003 2.06883 R7 2.06952 0.00002 -0.00002 0.00006 0.00004 2.06956 A1 2.13778 -0.00008 0.00005 -0.00025 -0.00019 2.13758 A2 2.20241 0.00002 0.00000 -0.00009 -0.00008 2.20232 A3 1.94286 0.00007 -0.00006 0.00033 0.00027 1.94314 A4 1.84874 0.00002 -0.00002 0.00007 0.00005 1.84879 A5 1.91164 -0.00001 0.00002 -0.00013 -0.00011 1.91153 A6 1.92134 0.00002 -0.00008 0.00019 0.00011 1.92145 A7 1.91815 0.00000 0.00005 -0.00002 0.00004 1.91819 A8 1.92147 0.00001 -0.00007 0.00015 0.00008 1.92155 A9 1.91787 -0.00001 0.00009 -0.00021 -0.00013 1.91774 A10 1.87311 -0.00001 -0.00001 0.00001 0.00001 1.87312 D1 0.10472 -0.00256 0.00000 0.00000 -0.00000 0.10472 D2 -3.05375 -0.00159 -0.00008 0.00000 -0.00008 -3.05383 D3 0.04221 0.00050 -0.00078 -0.00022 -0.00100 0.04121 D4 2.15726 0.00051 -0.00090 0.00001 -0.00090 2.15637 D5 -2.06638 0.00051 -0.00093 0.00013 -0.00080 -2.06717 D6 -3.08175 -0.00052 -0.00069 -0.00022 -0.00091 -3.08267 D7 -0.96669 -0.00051 -0.00082 0.00000 -0.00081 -0.96751 D8 1.09285 -0.00050 -0.00084 0.00013 -0.00071 1.09214 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000446 0.001200 YES Predicted change in Energy=-3.434726D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2099 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.3593 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.5081 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9756 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0948 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.4855 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 126.1886 -DE/DX = 0.0 ! ! A3 A(3,2,5) 111.3179 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 105.9252 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.5288 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0848 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.902 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.0919 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8856 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3213 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 6.0 -DE/DX = -0.0026 ! ! D2 D(5,2,3,4) -174.9668 -DE/DX = -0.0016 ! ! D3 D(1,2,5,6) 2.4182 -DE/DX = 0.0005 ! ! D4 D(1,2,5,7) 123.602 -DE/DX = 0.0005 ! ! D5 D(1,2,5,8) -118.3947 -DE/DX = 0.0005 ! ! D6 D(3,2,5,6) -176.5714 -DE/DX = -0.0005 ! ! D7 D(3,2,5,7) -55.3875 -DE/DX = -0.0005 ! ! D8 D(3,2,5,8) 62.6157 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01116597 RMS(Int)= 0.01296611 Iteration 2 RMS(Cart)= 0.00050004 RMS(Int)= 0.01295976 Iteration 3 RMS(Cart)= 0.00000441 RMS(Int)= 0.01295976 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01295976 Iteration 1 RMS(Cart)= 0.00429319 RMS(Int)= 0.00495834 Iteration 2 RMS(Cart)= 0.00164700 RMS(Int)= 0.00551248 Iteration 3 RMS(Cart)= 0.00063048 RMS(Int)= 0.00597303 Iteration 4 RMS(Cart)= 0.00024114 RMS(Int)= 0.00617644 Iteration 5 RMS(Cart)= 0.00009220 RMS(Int)= 0.00625770 Iteration 6 RMS(Cart)= 0.00003525 RMS(Int)= 0.00628924 Iteration 7 RMS(Cart)= 0.00001347 RMS(Int)= 0.00630137 Iteration 8 RMS(Cart)= 0.00000515 RMS(Int)= 0.00630602 Iteration 9 RMS(Cart)= 0.00000197 RMS(Int)= 0.00630780 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00630848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005005 0.005702 -0.002546 2 6 0 -0.000122 -0.000372 1.207388 3 8 0 1.145517 -0.086788 1.933724 4 1 0 1.874645 0.058988 1.301880 5 6 0 -1.215918 0.003556 2.099767 6 1 0 -2.117523 -0.008211 1.487122 7 1 0 -1.199447 -0.868353 2.761620 8 1 0 -1.209113 0.895479 2.735231 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209959 0.000000 3 O 2.254196 1.359235 0.000000 4 H 2.288549 1.878086 0.975759 0.000000 5 C 2.426115 1.508150 2.368989 3.192378 0.000000 6 H 2.584964 2.135814 3.294398 3.997029 1.090121 7 H 3.135486 2.146487 2.606743 3.527158 1.094781 8 H 3.120417 2.144415 2.674237 3.501968 1.095166 6 7 8 6 H 0.000000 7 H 1.790825 0.000000 8 H 1.788754 1.764055 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2531005 9.4210439 5.2994910 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7210640048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.004384 -0.018067 -0.002585 Rot= 0.999991 0.000075 -0.000624 0.004093 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.080894717 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000568764 0.005195877 0.000158894 2 6 -0.001421021 -0.010030901 -0.000505274 3 8 0.000645395 0.008087392 0.000618823 4 1 0.000257079 -0.004394206 -0.000406774 5 6 -0.000046576 0.001229862 0.000042606 6 1 -0.000010680 -0.000012103 0.000005789 7 1 0.000195757 -0.000038034 -0.000084457 8 1 -0.000188720 -0.000037887 0.000170393 ------------------------------------------------------------------- Cartesian Forces: Max 0.010030901 RMS 0.003011196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005360921 RMS 0.001413237 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 3 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00049 0.04283 0.06836 0.07421 0.15899 Eigenvalues --- 0.16004 0.16682 0.16987 0.23443 0.29467 Eigenvalues --- 0.34064 0.34239 0.34803 0.37849 0.50865 Eigenvalues --- 0.54814 0.988101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.97270678D-05 EMin= 4.88747072D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01271894 RMS(Int)= 0.00014177 Iteration 2 RMS(Cart)= 0.00013608 RMS(Int)= 0.00002488 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002488 Iteration 1 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28649 -0.00014 0.00000 0.00000 0.00000 2.28649 R2 2.56858 0.00064 0.00000 0.00102 0.00102 2.56960 R3 2.84999 0.00012 0.00000 0.00016 0.00016 2.85015 R4 1.84392 -0.00020 0.00000 -0.00050 -0.00050 1.84341 R5 2.06003 0.00001 0.00000 0.00003 0.00003 2.06006 R6 2.06884 -0.00002 0.00000 -0.00015 -0.00015 2.06868 R7 2.06956 0.00007 0.00000 0.00029 0.00029 2.06985 A1 2.13896 -0.00038 0.00000 -0.00039 -0.00046 2.13850 A2 2.19991 0.00042 0.00000 0.00090 0.00083 2.20074 A3 1.94276 0.00012 0.00000 0.00064 0.00057 1.94333 A4 1.84865 0.00064 0.00000 0.00337 0.00337 1.85202 A5 1.91153 0.00002 0.00000 -0.00005 -0.00005 1.91148 A6 1.92145 -0.00041 0.00000 0.00062 0.00062 1.92207 A7 1.91819 0.00044 0.00000 -0.00048 -0.00048 1.91771 A8 1.92155 0.00010 0.00000 0.00110 0.00110 1.92265 A9 1.91774 -0.00010 0.00000 -0.00098 -0.00098 1.91676 A10 1.87312 -0.00004 0.00000 -0.00022 -0.00022 1.87290 D1 0.20944 -0.00536 0.00000 0.00000 0.00000 0.20944 D2 -2.98892 -0.00245 0.00000 0.02101 0.02101 -2.96791 D3 0.02048 0.00160 0.00000 0.03878 0.03878 0.05926 D4 2.13564 0.00147 0.00000 0.04051 0.04052 2.17616 D5 -2.08790 0.00144 0.00000 0.04032 0.04033 -2.04757 D6 -3.06194 -0.00141 0.00000 0.01692 0.01692 -3.04502 D7 -0.94678 -0.00154 0.00000 0.01866 0.01865 -0.92812 D8 1.11287 -0.00157 0.00000 0.01847 0.01847 1.13133 Item Value Threshold Converged? Maximum Force 0.000872 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.036523 0.001800 NO RMS Displacement 0.012724 0.001200 NO Predicted change in Energy=-2.504786D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005343 0.025029 -0.003163 2 6 0 -0.000966 -0.006309 1.206383 3 8 0 1.145559 -0.102147 1.931146 4 1 0 1.875910 0.060076 1.305162 5 6 0 -1.216078 0.002263 2.099801 6 1 0 -2.118136 -0.019357 1.488062 7 1 0 -1.195382 -0.861401 2.772128 8 1 0 -1.212532 0.901846 2.724667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209961 0.000000 3 O 2.254396 1.359775 0.000000 4 H 2.291736 1.880646 0.975492 0.000000 5 C 2.426696 1.508232 2.369952 3.192989 0.000000 6 H 2.586430 2.135865 3.294675 3.999021 1.090138 7 H 3.147093 2.146943 2.600715 3.526179 1.094700 8 H 3.109208 2.144254 2.682959 3.501721 1.095317 6 7 8 6 H 0.000000 7 H 1.791463 0.000000 8 H 1.788275 1.763969 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2492825 9.4152224 5.2969336 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6978516836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001115 0.025151 -0.001168 Rot= 0.999984 -0.005028 -0.000178 0.002425 Ang= -0.64 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.080920533 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000353909 0.004247077 0.000400038 2 6 -0.000642070 -0.007188923 -0.000799596 3 8 0.000077183 0.007443787 0.001244814 4 1 0.000137902 -0.004525989 -0.000873754 5 6 0.000064231 0.000084239 0.000013310 6 1 -0.000018231 -0.000025302 0.000016364 7 1 0.000013194 -0.000015711 0.000005085 8 1 0.000013883 -0.000019180 -0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.007443787 RMS 0.002494171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005053445 RMS 0.001288919 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 3 out of 61 All 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-05 DEPred=-2.50D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 7.88D-02 DXNew= 3.8572D-01 2.3632D-01 Trust test= 1.03D+00 RLast= 7.88D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.04277 0.06763 0.07425 0.15899 Eigenvalues --- 0.16010 0.16687 0.16972 0.23448 0.29482 Eigenvalues --- 0.34072 0.34239 0.34803 0.38018 0.50464 Eigenvalues --- 0.54822 0.988091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.52318423D-07 EMin= 4.80496796D-04 Quartic linear search produced a step of 0.03912. Iteration 1 RMS(Cart)= 0.00360841 RMS(Int)= 0.00000691 Iteration 2 RMS(Cart)= 0.00000710 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000105 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28649 -0.00029 0.00000 -0.00033 -0.00033 2.28616 R2 2.56960 0.00017 0.00004 0.00036 0.00040 2.57000 R3 2.85015 -0.00004 0.00001 -0.00015 -0.00015 2.85000 R4 1.84341 -0.00009 -0.00002 -0.00018 -0.00020 1.84322 R5 2.06006 0.00001 0.00000 0.00002 0.00002 2.06008 R6 2.06868 0.00002 -0.00001 0.00000 -0.00001 2.06868 R7 2.06985 -0.00002 0.00001 -0.00001 -0.00000 2.06985 A1 2.13850 -0.00006 -0.00002 -0.00000 -0.00002 2.13847 A2 2.20074 0.00024 0.00003 0.00062 0.00065 2.20139 A3 1.94333 -0.00011 0.00002 -0.00061 -0.00059 1.94274 A4 1.85202 -0.00001 0.00013 -0.00016 -0.00003 1.85199 A5 1.91148 0.00005 -0.00000 0.00038 0.00038 1.91187 A6 1.92207 -0.00003 0.00002 0.00008 0.00010 1.92217 A7 1.91771 -0.00001 -0.00002 -0.00046 -0.00048 1.91723 A8 1.92265 -0.00001 0.00004 0.00013 0.00018 1.92283 A9 1.91676 0.00001 -0.00004 -0.00009 -0.00013 1.91663 A10 1.87290 0.00001 -0.00001 -0.00006 -0.00007 1.87283 D1 0.20944 -0.00505 0.00000 0.00000 -0.00000 0.20944 D2 -2.96791 -0.00311 0.00082 0.00028 0.00110 -2.96681 D3 0.05926 0.00103 0.00152 0.00651 0.00803 0.06730 D4 2.17616 0.00102 0.00159 0.00698 0.00856 2.18472 D5 -2.04757 0.00100 0.00158 0.00667 0.00825 -2.03933 D6 -3.04502 -0.00099 0.00066 0.00624 0.00690 -3.03811 D7 -0.92812 -0.00100 0.00073 0.00670 0.00743 -0.92069 D8 1.13133 -0.00102 0.00072 0.00640 0.00712 1.13845 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000083 0.000300 YES Maximum Displacement 0.009928 0.001800 NO RMS Displacement 0.003609 0.001200 NO Predicted change in Energy=-3.394089D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.005044 0.030283 -0.003287 2 6 0 -0.001229 -0.005762 1.205954 3 8 0 1.145072 -0.105678 1.930917 4 1 0 1.875761 0.058173 1.305913 5 6 0 -1.216036 0.002121 2.099661 6 1 0 -2.118460 -0.023276 1.488585 7 1 0 -1.192849 -0.859431 2.774606 8 1 0 -1.214183 0.903571 2.721836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209784 0.000000 3 O 2.254417 1.359985 0.000000 4 H 2.291770 1.880736 0.975388 0.000000 5 C 2.426867 1.508154 2.369584 3.192551 0.000000 6 H 2.587485 2.136084 3.294403 3.999225 1.090150 7 H 3.149470 2.146946 2.597273 3.523552 1.094696 8 H 3.106596 2.143838 2.685185 3.502468 1.095316 6 7 8 6 H 0.000000 7 H 1.791580 0.000000 8 H 1.788203 1.763920 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2486948 9.4164106 5.2971835 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7005595052 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000124 0.007575 -0.000213 Rot= 0.999999 -0.001322 0.000044 0.000591 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.080920935 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000310969 0.004218030 0.000188990 2 6 -0.000487885 -0.007116757 -0.000505656 3 8 -0.000034423 0.007412934 0.001252609 4 1 0.000207855 -0.004507607 -0.000947800 5 6 0.000012117 -0.000012707 0.000015732 6 1 -0.000011840 0.000001231 0.000009498 7 1 0.000001701 0.000001039 -0.000005787 8 1 0.000001507 0.000003838 -0.000007586 ------------------------------------------------------------------- Cartesian Forces: Max 0.007412934 RMS 0.002473602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005038134 RMS 0.001282789 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 3 out of 61 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= -4.02D-07 DEPred=-3.39D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 1.90D-02 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00048 0.04415 0.06785 0.07401 0.15018 Eigenvalues --- 0.16009 0.16735 0.16975 0.21119 0.29545 Eigenvalues --- 0.34092 0.34244 0.34799 0.37837 0.47514 Eigenvalues --- 0.55446 0.964051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.09227308D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27369 -0.27369 Iteration 1 RMS(Cart)= 0.00101846 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28616 -0.00006 -0.00009 -0.00002 -0.00011 2.28605 R2 2.57000 0.00010 0.00011 0.00016 0.00027 2.57027 R3 2.85000 0.00000 -0.00004 0.00003 -0.00001 2.84999 R4 1.84322 0.00001 -0.00005 0.00005 -0.00001 1.84321 R5 2.06008 0.00000 0.00001 0.00001 0.00002 2.06010 R6 2.06868 -0.00000 -0.00000 -0.00003 -0.00003 2.06865 R7 2.06985 -0.00000 -0.00000 0.00001 0.00001 2.06985 A1 2.13847 -0.00006 -0.00001 -0.00001 -0.00002 2.13846 A2 2.20139 0.00014 0.00018 0.00006 0.00024 2.20162 A3 1.94274 -0.00001 -0.00016 -0.00006 -0.00022 1.94252 A4 1.85199 -0.00000 -0.00001 -0.00001 -0.00002 1.85198 A5 1.91187 0.00002 0.00010 0.00012 0.00022 1.91209 A6 1.92217 -0.00001 0.00003 -0.00002 0.00001 1.92218 A7 1.91723 -0.00001 -0.00013 -0.00007 -0.00020 1.91703 A8 1.92283 -0.00001 0.00005 -0.00000 0.00005 1.92288 A9 1.91663 -0.00001 -0.00004 -0.00009 -0.00013 1.91650 A10 1.87283 0.00001 -0.00002 0.00006 0.00004 1.87287 D1 0.20944 -0.00504 -0.00000 0.00000 -0.00000 0.20944 D2 -2.96681 -0.00313 0.00030 -0.00018 0.00013 -2.96668 D3 0.06730 0.00099 0.00220 -0.00013 0.00206 0.06936 D4 2.18472 0.00100 0.00234 -0.00007 0.00227 2.18699 D5 -2.03933 0.00100 0.00226 -0.00005 0.00221 -2.03712 D6 -3.03811 -0.00100 0.00189 0.00005 0.00194 -3.03618 D7 -0.92069 -0.00099 0.00203 0.00011 0.00215 -0.91855 D8 1.13845 -0.00099 0.00195 0.00013 0.00208 1.14053 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.002739 0.001800 NO RMS Displacement 0.001018 0.001200 YES Predicted change in Energy=-4.442670D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.004933 0.031733 -0.003354 2 6 0 -0.001323 -0.005533 1.205794 3 8 0 1.144956 -0.106630 1.930893 4 1 0 1.875784 0.057575 1.306150 5 6 0 -1.216047 0.002065 2.099610 6 1 0 -2.118656 -0.024364 1.488835 7 1 0 -1.192085 -0.858902 2.775251 8 1 0 -1.214663 0.904057 2.721007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209728 0.000000 3 O 2.254485 1.360127 0.000000 4 H 2.291848 1.880847 0.975385 0.000000 5 C 2.426961 1.508152 2.369518 3.192504 0.000000 6 H 2.587972 2.136251 3.294442 3.999455 1.090159 7 H 3.150112 2.146939 2.596270 3.522784 1.094682 8 H 3.105889 2.143693 2.685809 3.502744 1.095320 6 7 8 6 H 0.000000 7 H 1.791606 0.000000 8 H 1.788133 1.763937 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2479384 9.4164414 5.2970299 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6989066498 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000070 0.002114 -0.000074 Rot= 1.000000 -0.000364 0.000018 0.000158 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.080920982 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000297993 0.004218550 0.000133591 2 6 -0.000409912 -0.007128188 -0.000395090 3 8 -0.000094333 0.007415607 0.001210510 4 1 0.000206390 -0.004503194 -0.000953655 5 6 0.000001996 -0.000013333 0.000008310 6 1 -0.000000118 0.000004034 -0.000000198 7 1 -0.000000393 0.000002322 -0.000002193 8 1 -0.000001624 0.000004202 -0.000001276 ------------------------------------------------------------------- Cartesian Forces: Max 0.007415607 RMS 0.002472638 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035499 RMS 0.001281901 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 3 out of 61 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= -4.68D-08 DEPred=-4.44D-08 R= 1.05D+00 Trust test= 1.05D+00 RLast= 5.22D-03 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00050 0.04275 0.06932 0.07449 0.14518 Eigenvalues --- 0.16004 0.16683 0.17079 0.19894 0.29516 Eigenvalues --- 0.34134 0.34240 0.34800 0.38007 0.46009 Eigenvalues --- 0.54954 0.964181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-4.26409490D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.93264 0.06736 0.00000 Iteration 1 RMS(Cart)= 0.00006906 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28605 -0.00000 0.00001 -0.00002 -0.00001 2.28604 R2 2.57027 0.00001 -0.00002 0.00006 0.00004 2.57031 R3 2.84999 0.00000 0.00000 0.00000 0.00000 2.85000 R4 1.84321 0.00001 0.00000 0.00001 0.00001 1.84322 R5 2.06010 0.00000 -0.00000 0.00000 0.00000 2.06010 R6 2.06865 -0.00000 0.00000 -0.00001 -0.00001 2.06864 R7 2.06985 0.00000 -0.00000 0.00001 0.00001 2.06986 A1 2.13846 -0.00006 0.00000 -0.00003 -0.00003 2.13843 A2 2.20162 0.00011 -0.00002 0.00006 0.00004 2.20167 A3 1.94252 0.00002 0.00001 -0.00003 -0.00002 1.94250 A4 1.85198 -0.00000 0.00000 -0.00003 -0.00003 1.85194 A5 1.91209 -0.00000 -0.00002 0.00001 -0.00000 1.91209 A6 1.92218 0.00000 -0.00000 0.00000 0.00000 1.92218 A7 1.91703 -0.00000 0.00001 -0.00002 -0.00001 1.91702 A8 1.92288 0.00000 -0.00000 0.00001 0.00001 1.92289 A9 1.91650 -0.00000 0.00001 -0.00004 -0.00003 1.91647 A10 1.87287 0.00000 -0.00000 0.00003 0.00002 1.87289 D1 0.20944 -0.00504 0.00000 0.00000 -0.00000 0.20944 D2 -2.96668 -0.00312 -0.00001 -0.00003 -0.00003 -2.96672 D3 0.06936 0.00099 -0.00014 -0.00004 -0.00018 0.06918 D4 2.18699 0.00100 -0.00015 -0.00002 -0.00017 2.18682 D5 -2.03712 0.00100 -0.00015 0.00001 -0.00014 -2.03726 D6 -3.03618 -0.00100 -0.00013 -0.00002 -0.00014 -3.03632 D7 -0.91855 -0.00100 -0.00014 0.00001 -0.00013 -0.91868 D8 1.14053 -0.00099 -0.00014 0.00003 -0.00011 1.14042 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000186 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-4.357493D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3601 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9754 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0953 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5246 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 126.1438 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 111.2984 -DE/DX = 0.0 ! ! A4 A(2,3,4) 106.1104 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.5547 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.1328 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.8377 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.1727 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8074 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3075 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 12.0 -DE/DX = -0.005 ! ! D2 D(5,2,3,4) -169.9785 -DE/DX = -0.0031 ! ! D3 D(1,2,5,6) 3.974 -DE/DX = 0.001 ! ! D4 D(1,2,5,7) 125.3054 -DE/DX = 0.001 ! ! D5 D(1,2,5,8) -116.7183 -DE/DX = 0.001 ! ! D6 D(3,2,5,6) -173.9602 -DE/DX = -0.001 ! ! D7 D(3,2,5,7) -52.6288 -DE/DX = -0.001 ! ! D8 D(3,2,5,8) 65.3475 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01123185 RMS(Int)= 0.01295930 Iteration 2 RMS(Cart)= 0.00049746 RMS(Int)= 0.01295297 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.01295297 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01295297 Iteration 1 RMS(Cart)= 0.00432836 RMS(Int)= 0.00494886 Iteration 2 RMS(Cart)= 0.00166025 RMS(Int)= 0.00550152 Iteration 3 RMS(Cart)= 0.00063484 RMS(Int)= 0.00596017 Iteration 4 RMS(Cart)= 0.00024245 RMS(Int)= 0.00616237 Iteration 5 RMS(Cart)= 0.00009255 RMS(Int)= 0.00624300 Iteration 6 RMS(Cart)= 0.00003532 RMS(Int)= 0.00627425 Iteration 7 RMS(Cart)= 0.00001348 RMS(Int)= 0.00628624 Iteration 8 RMS(Cart)= 0.00000514 RMS(Int)= 0.00629083 Iteration 9 RMS(Cart)= 0.00000196 RMS(Int)= 0.00629258 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00629325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.010918 0.017188 -0.006182 2 6 0 -0.000958 -0.003463 1.203332 3 8 0 1.144190 -0.135920 1.925244 4 1 0 1.874159 0.088212 1.318157 5 6 0 -1.214311 0.004757 2.099007 6 1 0 -2.117908 -0.017316 1.489519 7 1 0 -1.191708 -0.858322 2.771988 8 1 0 -1.209513 0.904863 2.723121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209731 0.000000 3 O 2.255686 1.360172 0.000000 4 H 2.304871 1.880865 0.975522 0.000000 5 C 2.424898 1.508154 2.369074 3.186744 0.000000 6 H 2.584129 2.136252 3.293206 3.997136 1.090160 7 H 3.143090 2.146941 2.587521 3.522654 1.094678 8 H 3.110256 2.143693 2.694394 3.485667 1.095323 6 7 8 6 H 0.000000 7 H 1.791610 0.000000 8 H 1.788120 1.763952 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2236990 9.4315079 5.2999542 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6971775321 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.007056 -0.017024 -0.004502 Rot= 0.999991 -0.000014 -0.001000 0.004051 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.079840236 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001003218 0.007140801 0.000353916 2 6 -0.002450678 -0.013374975 -0.001100733 3 8 0.000951356 0.011421525 0.001817313 4 1 0.000582673 -0.006379083 -0.001251514 5 6 -0.000078074 0.001257671 0.000043081 6 1 -0.000025907 0.000003312 0.000011899 7 1 0.000207352 -0.000035534 -0.000073337 8 1 -0.000189939 -0.000033716 0.000199377 ------------------------------------------------------------------- Cartesian Forces: Max 0.013374975 RMS 0.004169356 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007693715 RMS 0.002009556 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00050 0.04279 0.06931 0.07449 0.14516 Eigenvalues --- 0.16004 0.16682 0.17079 0.19883 0.29501 Eigenvalues --- 0.34134 0.34240 0.34800 0.37985 0.46009 Eigenvalues --- 0.54953 0.964181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.03245203D-05 EMin= 5.00919127D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01104602 RMS(Int)= 0.00012228 Iteration 2 RMS(Cart)= 0.00012162 RMS(Int)= 0.00002762 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002762 Iteration 1 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000147 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28606 -0.00024 0.00000 -0.00064 -0.00064 2.28542 R2 2.57035 0.00110 0.00000 0.00295 0.00295 2.57330 R3 2.85000 0.00018 0.00000 0.00007 0.00007 2.85007 R4 1.84347 -0.00025 0.00000 -0.00079 -0.00079 1.84268 R5 2.06010 0.00001 0.00000 0.00010 0.00010 2.06020 R6 2.06864 -0.00001 0.00000 -0.00005 -0.00005 2.06859 R7 2.06986 0.00008 0.00000 0.00020 0.00020 2.07006 A1 2.14034 -0.00056 0.00000 -0.00036 -0.00044 2.13990 A2 2.19823 0.00063 0.00000 0.00227 0.00220 2.20042 A3 1.94193 0.00020 0.00000 -0.00032 -0.00040 1.94153 A4 1.85180 0.00099 0.00000 0.00499 0.00499 1.85679 A5 1.91209 0.00005 0.00000 0.00071 0.00071 1.91280 A6 1.92218 -0.00043 0.00000 -0.00009 -0.00009 1.92209 A7 1.91702 0.00045 0.00000 -0.00052 -0.00052 1.91651 A8 1.92289 0.00010 0.00000 0.00077 0.00077 1.92366 A9 1.91647 -0.00012 0.00000 -0.00066 -0.00066 1.91581 A10 1.87289 -0.00005 0.00000 -0.00025 -0.00025 1.87264 D1 0.31416 -0.00769 0.00000 0.00000 0.00000 0.31416 D2 -2.90194 -0.00382 0.00000 0.02206 0.02204 -2.87991 D3 0.04847 0.00207 0.00000 0.03488 0.03489 0.08335 D4 2.16611 0.00196 0.00000 0.03624 0.03625 2.20236 D5 -2.05797 0.00190 0.00000 0.03557 0.03557 -2.02240 D6 -3.01561 -0.00190 0.00000 0.01207 0.01206 -3.00355 D7 -0.89797 -0.00201 0.00000 0.01343 0.01343 -0.88454 D8 1.16114 -0.00207 0.00000 0.01276 0.01275 1.17389 Item Value Threshold Converged? Maximum Force 0.001101 0.000450 NO RMS Force 0.000467 0.000300 NO Maximum Displacement 0.030358 0.001800 NO RMS Displacement 0.011056 0.001200 NO Predicted change in Energy=-3.043422D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011311 0.033253 -0.007616 2 6 0 -0.002743 -0.010223 1.200964 3 8 0 1.143987 -0.148873 1.922143 4 1 0 1.875830 0.090646 1.323928 5 6 0 -1.214541 0.003611 2.098734 6 1 0 -2.119650 -0.026067 1.491724 7 1 0 -1.188038 -0.852398 2.780499 8 1 0 -1.210503 0.910051 2.713808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209391 0.000000 3 O 2.256513 1.361731 0.000000 4 H 2.310326 1.885294 0.975103 0.000000 5 C 2.425974 1.508189 2.370039 3.187207 0.000000 6 H 2.587785 2.136840 3.294186 4.000705 1.090213 7 H 3.153196 2.146885 2.582646 3.521110 1.094650 8 H 3.100481 2.143429 2.700310 3.482620 1.095430 6 7 8 6 H 0.000000 7 H 1.792112 0.000000 8 H 1.787835 1.763854 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2123062 9.4253515 5.2957152 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6567437187 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001587 0.020103 -0.002180 Rot= 0.999989 -0.004161 -0.000192 0.002039 Ang= -0.53 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.079870709 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000666211 0.006112314 0.000308909 2 6 -0.000872708 -0.010346712 -0.000767548 3 8 -0.000225271 0.010615776 0.002384139 4 1 0.000427968 -0.006391095 -0.001928849 5 6 -0.000006061 0.000009849 -0.000023321 6 1 -0.000005389 -0.000000689 0.000002742 7 1 0.000006832 0.000008502 0.000010174 8 1 0.000008418 -0.000007945 0.000013755 ------------------------------------------------------------------- Cartesian Forces: Max 0.010615776 RMS 0.003590992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007312379 RMS 0.001861030 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 4 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.05D-05 DEPred=-3.04D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.94D-02 DXNew= 3.9744D-01 2.0811D-01 Trust test= 1.00D+00 RLast= 6.94D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00051 0.04240 0.06921 0.07452 0.14517 Eigenvalues --- 0.16004 0.16680 0.17047 0.19914 0.29496 Eigenvalues --- 0.34134 0.34240 0.34800 0.37974 0.45916 Eigenvalues --- 0.55011 0.964041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.70236231D-08 EMin= 5.06382577D-04 Quartic linear search produced a step of 0.00883. Iteration 1 RMS(Cart)= 0.00156098 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000024 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000024 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28542 -0.00009 -0.00001 -0.00011 -0.00011 2.28531 R2 2.57330 -0.00002 0.00003 -0.00002 0.00000 2.57330 R3 2.85007 -0.00000 0.00000 -0.00005 -0.00005 2.85001 R4 1.84268 -0.00007 -0.00001 -0.00015 -0.00015 1.84252 R5 2.06020 0.00000 0.00000 0.00001 0.00001 2.06021 R6 2.06859 -0.00000 -0.00000 0.00005 0.00005 2.06863 R7 2.07006 0.00000 0.00000 -0.00005 -0.00005 2.07002 A1 2.13990 -0.00019 -0.00000 -0.00022 -0.00022 2.13967 A2 2.20042 0.00027 0.00002 0.00023 0.00025 2.20067 A3 1.94153 0.00006 -0.00000 -0.00002 -0.00002 1.94150 A4 1.85679 0.00002 0.00004 -0.00002 0.00003 1.85682 A5 1.91280 0.00001 0.00001 0.00014 0.00015 1.91295 A6 1.92209 -0.00000 -0.00000 -0.00025 -0.00025 1.92184 A7 1.91651 -0.00000 -0.00000 0.00012 0.00012 1.91662 A8 1.92366 0.00000 0.00001 -0.00014 -0.00014 1.92352 A9 1.91581 0.00000 -0.00001 0.00029 0.00029 1.91610 A10 1.87264 -0.00001 -0.00000 -0.00017 -0.00017 1.87248 D1 0.31416 -0.00731 0.00000 0.00000 -0.00000 0.31416 D2 -2.87991 -0.00451 0.00019 -0.00021 -0.00001 -2.87992 D3 0.08335 0.00145 0.00031 -0.00332 -0.00301 0.08034 D4 2.20236 0.00146 0.00032 -0.00357 -0.00325 2.19911 D5 -2.02240 0.00144 0.00031 -0.00385 -0.00354 -2.02593 D6 -3.00355 -0.00145 0.00011 -0.00309 -0.00298 -3.00653 D7 -0.88454 -0.00144 0.00012 -0.00334 -0.00322 -0.88776 D8 1.17389 -0.00146 0.00011 -0.00362 -0.00350 1.17038 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.004216 0.001800 NO RMS Displacement 0.001561 0.001200 NO Predicted change in Energy=-4.089532D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011116 0.031022 -0.007667 2 6 0 -0.002807 -0.010625 1.200920 3 8 0 1.144005 -0.147443 1.922321 4 1 0 1.875655 0.091647 1.323830 5 6 0 -1.214584 0.003716 2.098664 6 1 0 -2.119807 -0.024398 1.491741 7 1 0 -1.188923 -0.853184 2.779379 8 1 0 -1.209390 0.909266 2.714998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209333 0.000000 3 O 2.256327 1.361733 0.000000 4 H 2.310079 1.885255 0.975021 0.000000 5 C 2.426049 1.508163 2.369998 3.187111 0.000000 6 H 2.588025 2.136927 3.294391 4.000672 1.090218 7 H 3.152249 2.146698 2.583636 3.521785 1.094674 8 H 3.101625 2.143473 2.698785 3.481574 1.095406 6 7 8 6 H 0.000000 7 H 1.792050 0.000000 8 H 1.788000 1.763744 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2139663 9.4249321 5.2959337 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6596582740 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000164 -0.003255 -0.000033 Rot= 1.000000 0.000558 0.000025 -0.000235 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.079870751 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000609127 0.006113880 0.000196864 2 6 -0.000805249 -0.010325177 -0.000691158 3 8 -0.000280313 0.010591076 0.002457707 4 1 0.000481351 -0.006379506 -0.001966668 5 6 -0.000010881 -0.000011920 -0.000010455 6 1 0.000003235 0.000002416 0.000002760 7 1 0.000002294 0.000005809 0.000005629 8 1 0.000000436 0.000003423 0.000005320 ------------------------------------------------------------------- Cartesian Forces: Max 0.010591076 RMS 0.003585925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007308184 RMS 0.001859785 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 4 out of 61 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= -4.24D-08 DEPred=-4.09D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 8.01D-03 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00053 0.04275 0.06998 0.07111 0.14550 Eigenvalues --- 0.16006 0.16693 0.17057 0.19682 0.28416 Eigenvalues --- 0.34146 0.34253 0.34831 0.36218 0.45708 Eigenvalues --- 0.56036 0.986861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.07034886D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.27805 0.72195 Iteration 1 RMS(Cart)= 0.00110766 RMS(Int)= 0.00000110 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28531 0.00001 0.00008 -0.00007 0.00001 2.28531 R2 2.57330 0.00001 -0.00000 0.00002 0.00002 2.57332 R3 2.85001 0.00001 0.00004 -0.00003 0.00001 2.85003 R4 1.84252 0.00000 0.00011 -0.00011 0.00000 1.84253 R5 2.06021 -0.00000 -0.00001 -0.00000 -0.00001 2.06021 R6 2.06863 -0.00000 -0.00003 -0.00000 -0.00003 2.06860 R7 2.07002 0.00001 0.00003 0.00001 0.00004 2.07006 A1 2.13967 -0.00013 0.00016 -0.00021 -0.00005 2.13962 A2 2.20067 0.00022 -0.00018 0.00022 0.00004 2.20071 A3 1.94150 0.00005 0.00002 0.00000 0.00002 1.94152 A4 1.85682 0.00001 -0.00002 0.00003 0.00001 1.85683 A5 1.91295 0.00000 -0.00011 0.00013 0.00002 1.91297 A6 1.92184 0.00000 0.00018 -0.00003 0.00015 1.92199 A7 1.91662 -0.00000 -0.00009 -0.00007 -0.00015 1.91647 A8 1.92352 0.00000 0.00010 0.00006 0.00016 1.92368 A9 1.91610 -0.00000 -0.00021 0.00006 -0.00014 1.91596 A10 1.87248 -0.00001 0.00012 -0.00016 -0.00004 1.87244 D1 0.31416 -0.00731 0.00000 0.00000 -0.00000 0.31416 D2 -2.87992 -0.00452 0.00001 0.00019 0.00020 -2.87971 D3 0.08034 0.00144 0.00218 0.00010 0.00228 0.08261 D4 2.19911 0.00145 0.00235 0.00024 0.00259 2.20169 D5 -2.02593 0.00145 0.00255 -0.00002 0.00254 -2.02340 D6 -3.00653 -0.00145 0.00215 -0.00009 0.00206 -3.00447 D7 -0.88776 -0.00144 0.00232 0.00005 0.00237 -0.88539 D8 1.17038 -0.00145 0.00253 -0.00021 0.00232 1.17271 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.003050 0.001800 NO RMS Displacement 0.001108 0.001200 YES Predicted change in Energy=-2.496405D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.011052 0.032636 -0.007640 2 6 0 -0.002822 -0.010415 1.200902 3 8 0 1.143947 -0.148498 1.922147 4 1 0 1.875695 0.091015 1.323941 5 6 0 -1.214595 0.003622 2.098666 6 1 0 -2.119821 -0.025575 1.491805 7 1 0 -1.188260 -0.852568 2.780221 8 1 0 -1.210060 0.909784 2.714144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209336 0.000000 3 O 2.256304 1.361742 0.000000 4 H 2.310050 1.885273 0.975024 0.000000 5 C 2.426083 1.508168 2.370026 3.187120 0.000000 6 H 2.588170 2.136946 3.294311 4.000740 1.090214 7 H 3.153026 2.146796 2.582866 3.521210 1.094656 8 H 3.100824 2.143383 2.699735 3.482087 1.095428 6 7 8 6 H 0.000000 7 H 1.792133 0.000000 8 H 1.787925 1.763724 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2141665 9.4246137 5.2958759 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6591898523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000019 0.002335 -0.000024 Rot= 1.000000 -0.000407 0.000001 0.000173 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.079870776 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000599062 0.006110416 0.000208996 2 6 -0.000791894 -0.010321571 -0.000709145 3 8 -0.000282678 0.010588086 0.002476607 4 1 0.000474902 -0.006377123 -0.001974253 5 6 -0.000000696 0.000000682 -0.000005288 6 1 0.000000435 -0.000000136 0.000001024 7 1 0.000000133 -0.000000348 0.000001182 8 1 0.000000735 -0.000000007 0.000000877 ------------------------------------------------------------------- Cartesian Forces: Max 0.010588086 RMS 0.003585367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007306584 RMS 0.001859393 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 4 out of 61 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= -2.42D-08 DEPred=-2.50D-08 R= 9.70D-01 Trust test= 9.70D-01 RLast= 5.81D-03 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00057 0.04229 0.06815 0.06973 0.14564 Eigenvalues --- 0.15999 0.16668 0.17052 0.19937 0.28650 Eigenvalues --- 0.34161 0.34220 0.34785 0.37052 0.45749 Eigenvalues --- 0.56176 0.997251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.65411186D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 0.93571 0.06429 0.00000 Iteration 1 RMS(Cart)= 0.00007068 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28531 0.00000 -0.00000 0.00000 0.00000 2.28532 R2 2.57332 0.00000 -0.00000 0.00000 0.00000 2.57332 R3 2.85003 -0.00000 -0.00000 -0.00000 -0.00000 2.85002 R4 1.84253 0.00000 -0.00000 0.00000 0.00000 1.84253 R5 2.06021 -0.00000 0.00000 -0.00000 -0.00000 2.06020 R6 2.06860 0.00000 0.00000 0.00000 0.00000 2.06861 R7 2.07006 0.00000 -0.00000 0.00000 -0.00000 2.07006 A1 2.13962 -0.00011 0.00000 0.00001 0.00001 2.13963 A2 2.20071 0.00021 -0.00000 -0.00001 -0.00001 2.20070 A3 1.94152 0.00004 -0.00000 -0.00000 -0.00000 1.94152 A4 1.85683 0.00000 -0.00000 0.00001 0.00001 1.85684 A5 1.91297 0.00000 -0.00000 0.00001 0.00001 1.91298 A6 1.92199 -0.00000 -0.00001 -0.00000 -0.00001 1.92198 A7 1.91647 -0.00000 0.00001 -0.00000 0.00001 1.91648 A8 1.92368 -0.00000 -0.00001 0.00000 -0.00001 1.92367 A9 1.91596 0.00000 0.00001 0.00000 0.00001 1.91597 A10 1.87244 -0.00000 0.00000 -0.00001 -0.00001 1.87243 D1 0.31416 -0.00731 0.00000 0.00000 -0.00000 0.31416 D2 -2.87971 -0.00452 -0.00001 -0.00001 -0.00002 -2.87973 D3 0.08261 0.00145 -0.00015 -0.00000 -0.00015 0.08247 D4 2.20169 0.00145 -0.00017 0.00001 -0.00016 2.20154 D5 -2.02340 0.00144 -0.00016 -0.00001 -0.00017 -2.02357 D6 -3.00447 -0.00144 -0.00013 0.00000 -0.00013 -3.00460 D7 -0.88539 -0.00144 -0.00015 0.00001 -0.00014 -0.88553 D8 1.17271 -0.00145 -0.00015 -0.00001 -0.00016 1.17255 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000195 0.001800 YES RMS Displacement 0.000071 0.001200 YES Predicted change in Energy=-8.655957D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3617 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.975 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5912 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 126.0915 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 111.2411 -DE/DX = 0.0 ! ! A4 A(2,3,4) 106.3886 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.6052 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.1218 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.8056 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.2189 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.7763 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.2828 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 18.0 -DE/DX = -0.0073 ! ! D2 D(5,2,3,4) -164.9955 -DE/DX = -0.0045 ! ! D3 D(1,2,5,6) 4.7334 -DE/DX = 0.0014 ! ! D4 D(1,2,5,7) 126.1478 -DE/DX = 0.0014 ! ! D5 D(1,2,5,8) -115.9322 -DE/DX = 0.0014 ! ! D6 D(3,2,5,6) -172.1433 -DE/DX = -0.0014 ! ! D7 D(3,2,5,7) -50.7289 -DE/DX = -0.0014 ! ! D8 D(3,2,5,8) 67.1911 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01134338 RMS(Int)= 0.01294983 Iteration 2 RMS(Cart)= 0.00049355 RMS(Int)= 0.01294354 Iteration 3 RMS(Cart)= 0.00000466 RMS(Int)= 0.01294354 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01294354 Iteration 1 RMS(Cart)= 0.00437788 RMS(Int)= 0.00493635 Iteration 2 RMS(Cart)= 0.00167802 RMS(Int)= 0.00548710 Iteration 3 RMS(Cart)= 0.00064061 RMS(Int)= 0.00594329 Iteration 4 RMS(Cart)= 0.00024418 RMS(Int)= 0.00614395 Iteration 5 RMS(Cart)= 0.00009302 RMS(Int)= 0.00622379 Iteration 6 RMS(Cart)= 0.00003543 RMS(Int)= 0.00625467 Iteration 7 RMS(Cart)= 0.00001349 RMS(Int)= 0.00626649 Iteration 8 RMS(Cart)= 0.00000514 RMS(Int)= 0.00627101 Iteration 9 RMS(Cart)= 0.00000196 RMS(Int)= 0.00627273 Iteration 10 RMS(Cart)= 0.00000075 RMS(Int)= 0.00627338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019120 0.018429 -0.011473 2 6 0 -0.002350 -0.007960 1.197470 3 8 0 1.142996 -0.176792 1.914465 4 1 0 1.873152 0.120208 1.340365 5 6 0 -1.212200 0.006327 2.097817 6 1 0 -2.118767 -0.018973 1.492789 7 1 0 -1.186454 -0.851909 2.776821 8 1 0 -1.204223 0.910670 2.715931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209348 0.000000 3 O 2.257845 1.361765 0.000000 4 H 2.327770 1.885299 0.975155 0.000000 5 C 2.423364 1.508166 2.369409 3.179009 0.000000 6 H 2.583162 2.136950 3.292692 3.997252 1.090213 7 H 3.145591 2.146788 2.574059 3.517045 1.094659 8 H 3.104722 2.143386 2.708202 3.462260 1.095429 6 7 8 6 H 0.000000 7 H 1.792130 0.000000 8 H 1.787933 1.763720 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1822164 9.4448152 5.2998711 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6580870347 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.009414 -0.016595 -0.006159 Rot= 0.999991 0.000033 -0.001349 0.003914 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.078423013 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001523267 0.008861150 0.000489232 2 6 -0.003494697 -0.016366469 -0.001623166 3 8 0.001094759 0.014214474 0.003274459 4 1 0.001008786 -0.007976477 -0.002364511 5 6 -0.000115834 0.001307986 0.000044190 6 1 -0.000038805 0.000022240 0.000018269 7 1 0.000219041 -0.000033478 -0.000068344 8 1 -0.000196518 -0.000029427 0.000229871 ------------------------------------------------------------------- Cartesian Forces: Max 0.016366469 RMS 0.005203636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009764206 RMS 0.002542011 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00057 0.04235 0.06815 0.06972 0.14562 Eigenvalues --- 0.15999 0.16667 0.17051 0.19923 0.28629 Eigenvalues --- 0.34161 0.34220 0.34785 0.37032 0.45749 Eigenvalues --- 0.56174 0.997251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.48389317D-05 EMin= 5.68946072D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00728811 RMS(Int)= 0.00007758 Iteration 2 RMS(Cart)= 0.00008206 RMS(Int)= 0.00003006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003006 Iteration 1 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000192 Iteration 2 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000213 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28534 -0.00032 0.00000 -0.00081 -0.00081 2.28452 R2 2.57336 0.00147 0.00000 0.00387 0.00387 2.57723 R3 2.85002 0.00025 0.00000 -0.00003 -0.00003 2.84999 R4 1.84278 -0.00028 0.00000 -0.00114 -0.00114 1.84163 R5 2.06020 0.00002 0.00000 0.00001 0.00001 2.06021 R6 2.06861 -0.00001 0.00000 0.00023 0.00023 2.06883 R7 2.07006 0.00010 0.00000 0.00015 0.00015 2.07021 A1 2.14208 -0.00079 0.00000 -0.00048 -0.00056 2.14152 A2 2.19623 0.00089 0.00000 0.00274 0.00266 2.19889 A3 1.94074 0.00033 0.00000 -0.00022 -0.00030 1.94044 A4 1.85670 0.00129 0.00000 0.00701 0.00701 1.86371 A5 1.91298 0.00007 0.00000 0.00152 0.00152 1.91450 A6 1.92198 -0.00045 0.00000 -0.00109 -0.00109 1.92088 A7 1.91648 0.00047 0.00000 -0.00006 -0.00006 1.91641 A8 1.92367 0.00011 0.00000 0.00035 0.00035 1.92403 A9 1.91597 -0.00013 0.00000 0.00045 0.00045 1.91642 A10 1.87243 -0.00007 0.00000 -0.00123 -0.00123 1.87120 D1 0.41888 -0.00976 0.00000 0.00000 0.00000 0.41888 D2 -2.81513 -0.00499 0.00000 0.02297 0.02294 -2.79219 D3 0.06178 0.00250 0.00000 0.02259 0.02260 0.08438 D4 2.18085 0.00239 0.00000 0.02331 0.02332 2.20417 D5 -2.04426 0.00232 0.00000 0.02112 0.02113 -2.02313 D6 -2.98391 -0.00234 0.00000 -0.00103 -0.00104 -2.98495 D7 -0.86484 -0.00245 0.00000 -0.00031 -0.00032 -0.86516 D8 1.19324 -0.00252 0.00000 -0.00250 -0.00251 1.19072 Item Value Threshold Converged? Maximum Force 0.001475 0.000450 NO RMS Force 0.000562 0.000300 NO Maximum Displacement 0.016432 0.001800 NO RMS Displacement 0.007294 0.001200 NO Predicted change in Energy=-3.770678D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019818 0.025242 -0.013714 2 6 0 -0.004702 -0.016656 1.194382 3 8 0 1.143289 -0.183452 1.911518 4 1 0 1.875001 0.126702 1.347469 5 6 0 -1.212673 0.005523 2.097066 6 1 0 -2.121445 -0.020718 1.495389 7 1 0 -1.186287 -0.849152 2.780713 8 1 0 -1.200332 0.912512 2.711362 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208917 0.000000 3 O 2.258958 1.363814 0.000000 4 H 2.335264 1.891368 0.974551 0.000000 5 C 2.424599 1.508152 2.370800 3.179671 0.000000 6 H 2.587729 2.138042 3.295168 4.001899 1.090216 7 H 3.151831 2.146075 2.574021 3.518234 1.094779 8 H 3.099500 2.143388 2.708034 3.454761 1.095510 6 7 8 6 H 0.000000 7 H 1.792451 0.000000 8 H 1.788284 1.763085 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1670025 9.4371093 5.2942550 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6051041016 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.002009 0.006351 -0.003049 Rot= 0.999998 -0.001798 -0.000224 0.000994 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.078460200 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001082210 0.007728989 0.000387669 2 6 -0.001386313 -0.013044814 -0.001201794 3 8 -0.000549416 0.013149203 0.003970613 4 1 0.000831831 -0.007830297 -0.003227354 5 6 0.000061528 -0.000047754 0.000161522 6 1 -0.000004939 0.000017735 -0.000030677 7 1 -0.000013197 0.000010874 -0.000033261 8 1 -0.000021704 0.000016063 -0.000026717 ------------------------------------------------------------------- Cartesian Forces: Max 0.013149203 RMS 0.004546147 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009284994 RMS 0.002362084 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 5 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.72D-05 DEPred=-3.77D-05 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 4.60D-02 DXNew= 3.9744D-01 1.3793D-01 Trust test= 9.86D-01 RLast= 4.60D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00057 0.04213 0.06826 0.07006 0.14565 Eigenvalues --- 0.16004 0.16645 0.17302 0.19886 0.28620 Eigenvalues --- 0.34159 0.34224 0.34785 0.36988 0.45703 Eigenvalues --- 0.56161 0.997171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.91827061D-07 EMin= 5.70128639D-04 Quartic linear search produced a step of -0.00726. Iteration 1 RMS(Cart)= 0.00183657 RMS(Int)= 0.00000175 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Iteration 1 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28452 -0.00013 0.00001 -0.00014 -0.00014 2.28438 R2 2.57723 -0.00002 -0.00003 0.00005 0.00002 2.57726 R3 2.84999 0.00003 0.00000 0.00004 0.00004 2.85003 R4 1.84163 0.00000 0.00001 -0.00002 -0.00002 1.84162 R5 2.06021 0.00002 -0.00000 0.00005 0.00005 2.06026 R6 2.06883 -0.00003 -0.00000 -0.00004 -0.00004 2.06879 R7 2.07021 -0.00000 -0.00000 -0.00005 -0.00005 2.07017 A1 2.14152 -0.00033 0.00000 -0.00047 -0.00047 2.14105 A2 2.19889 0.00048 -0.00002 0.00054 0.00052 2.19941 A3 1.94044 0.00008 0.00000 -0.00007 -0.00007 1.94037 A4 1.86371 -0.00008 -0.00005 -0.00048 -0.00053 1.86318 A5 1.91450 -0.00005 -0.00001 -0.00034 -0.00035 1.91416 A6 1.92088 0.00002 0.00001 -0.00006 -0.00005 1.92083 A7 1.91641 0.00001 0.00000 0.00026 0.00026 1.91667 A8 1.92403 0.00001 -0.00000 -0.00015 -0.00015 1.92388 A9 1.91642 -0.00001 -0.00000 -0.00000 -0.00000 1.91642 A10 1.87120 0.00002 0.00001 0.00030 0.00031 1.87151 D1 0.41888 -0.00928 -0.00000 0.00000 -0.00000 0.41888 D2 -2.79219 -0.00572 -0.00017 -0.00007 -0.00024 -2.79243 D3 0.08438 0.00182 -0.00016 -0.00363 -0.00379 0.08059 D4 2.20417 0.00182 -0.00017 -0.00406 -0.00423 2.19994 D5 -2.02313 0.00186 -0.00015 -0.00358 -0.00373 -2.02686 D6 -2.98495 -0.00184 0.00001 -0.00350 -0.00350 -2.98844 D7 -0.86516 -0.00185 0.00000 -0.00394 -0.00394 -0.86910 D8 1.19072 -0.00181 0.00002 -0.00345 -0.00344 1.18729 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004876 0.001800 NO RMS Displacement 0.001837 0.001200 NO Predicted change in Energy=-1.268577D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019382 0.022662 -0.013638 2 6 0 -0.004730 -0.017052 1.194465 3 8 0 1.143419 -0.181873 1.911827 4 1 0 1.874561 0.127872 1.346829 5 6 0 -1.212646 0.005592 2.097242 6 1 0 -2.121293 -0.018691 1.495244 7 1 0 -1.187550 -0.850229 2.779468 8 1 0 -1.199347 0.911718 2.712748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208844 0.000000 3 O 2.258618 1.363826 0.000000 4 H 2.334301 1.891019 0.974542 0.000000 5 C 2.424867 1.508171 2.370773 3.179452 0.000000 6 H 2.587753 2.137828 3.295226 4.001294 1.090243 7 H 3.150872 2.146038 2.575445 3.519326 1.094756 8 H 3.100954 2.143573 2.706652 3.453846 1.095486 6 7 8 6 H 0.000000 7 H 1.792362 0.000000 8 H 1.788284 1.763249 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1702264 9.4354811 5.2944968 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6081417368 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000367 -0.003700 0.000155 Rot= 1.000000 0.000630 0.000033 -0.000267 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.078460332 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000967057 0.007752799 0.000249351 2 6 -0.001272145 -0.013077875 -0.001027265 3 8 -0.000557086 0.013166494 0.003969549 4 1 0.000875472 -0.007845775 -0.003192046 5 6 -0.000000127 -0.000008689 0.000032074 6 1 -0.000010497 0.000003423 -0.000005380 7 1 0.000001796 0.000005777 -0.000012931 8 1 -0.000004471 0.000003847 -0.000013352 ------------------------------------------------------------------- Cartesian Forces: Max 0.013166494 RMS 0.004549475 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009286073 RMS 0.002362044 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 5 out of 61 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= -1.32D-07 DEPred=-1.27D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.32D-03 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00060 0.04228 0.06497 0.06938 0.14387 Eigenvalues --- 0.15972 0.16615 0.17118 0.20433 0.28094 Eigenvalues --- 0.33971 0.34191 0.34740 0.36324 0.46351 Eigenvalues --- 0.56037 0.999311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.94753972D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.07377 0.92623 Iteration 1 RMS(Cart)= 0.00166611 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000152 RMS(Int)= 0.00000112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000112 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28438 -0.00001 0.00013 -0.00014 -0.00002 2.28437 R2 2.57726 0.00003 -0.00002 0.00009 0.00007 2.57733 R3 2.85003 0.00001 -0.00003 0.00005 0.00002 2.85005 R4 1.84162 0.00001 0.00001 0.00001 0.00003 1.84164 R5 2.06026 0.00001 -0.00005 0.00009 0.00004 2.06030 R6 2.06879 -0.00001 0.00004 -0.00012 -0.00008 2.06871 R7 2.07017 -0.00000 0.00004 -0.00002 0.00003 2.07019 A1 2.14105 -0.00020 0.00043 -0.00049 -0.00006 2.14099 A2 2.19941 0.00036 -0.00048 0.00050 0.00002 2.19943 A3 1.94037 0.00009 0.00006 0.00000 0.00006 1.94043 A4 1.86318 0.00000 0.00049 -0.00052 -0.00003 1.86315 A5 1.91416 0.00000 0.00032 -0.00034 -0.00002 1.91414 A6 1.92083 -0.00000 0.00005 0.00015 0.00020 1.92103 A7 1.91667 -0.00000 -0.00024 0.00001 -0.00023 1.91644 A8 1.92388 0.00000 0.00014 0.00004 0.00018 1.92406 A9 1.91642 -0.00001 0.00000 -0.00028 -0.00027 1.91614 A10 1.87151 0.00001 -0.00029 0.00043 0.00014 1.87165 D1 0.41888 -0.00929 0.00000 0.00000 -0.00000 0.41888 D2 -2.79243 -0.00573 0.00022 0.00013 0.00035 -2.79208 D3 0.08059 0.00184 0.00351 -0.00006 0.00345 0.08404 D4 2.19994 0.00184 0.00392 -0.00013 0.00379 2.20373 D5 -2.02686 0.00184 0.00345 0.00049 0.00394 -2.02292 D6 -2.98844 -0.00184 0.00324 -0.00015 0.00309 -2.98536 D7 -0.86910 -0.00184 0.00365 -0.00022 0.00343 -0.86567 D8 1.18729 -0.00183 0.00318 0.00040 0.00358 1.19087 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004565 0.001800 NO RMS Displacement 0.001666 0.001200 NO Predicted change in Energy=-4.692184D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019340 0.025077 -0.013556 2 6 0 -0.004745 -0.016751 1.194468 3 8 0 1.143367 -0.183442 1.911527 4 1 0 1.874646 0.126915 1.347020 5 6 0 -1.212646 0.005458 2.097292 6 1 0 -2.121301 -0.020464 1.495337 7 1 0 -1.186562 -0.849347 2.780687 8 1 0 -1.200386 0.912555 2.711411 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208836 0.000000 3 O 2.258609 1.363863 0.000000 4 H 2.334250 1.891038 0.974556 0.000000 5 C 2.424880 1.508181 2.370862 3.179471 0.000000 6 H 2.587871 2.137837 3.295122 4.001414 1.090263 7 H 3.151955 2.146160 2.574381 3.518449 1.094715 8 H 3.099666 2.143428 2.708173 3.454651 1.095499 6 7 8 6 H 0.000000 7 H 1.792458 0.000000 8 H 1.788140 1.763319 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1703398 9.4350011 5.2943908 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6071501559 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000010 0.003464 0.000010 Rot= 1.000000 -0.000606 -0.000007 0.000258 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.078460377 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000962565 0.007744926 0.000252426 2 6 -0.001252664 -0.013065321 -0.001036424 3 8 -0.000567546 0.013165218 0.003983084 4 1 0.000861368 -0.007844829 -0.003198267 5 6 -0.000001314 0.000000011 0.000004461 6 1 -0.000001629 0.000000451 -0.000000177 7 1 -0.000000538 -0.000000363 -0.000002671 8 1 -0.000000243 -0.000000093 -0.000002431 ------------------------------------------------------------------- Cartesian Forces: Max 0.013165218 RMS 0.004547629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009283605 RMS 0.002361421 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 5 out of 61 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= -4.53D-08 DEPred=-4.69D-08 R= 9.66D-01 Trust test= 9.66D-01 RLast= 8.73D-03 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00066 0.04243 0.06265 0.06944 0.14335 Eigenvalues --- 0.15925 0.16635 0.17286 0.20696 0.28170 Eigenvalues --- 0.33705 0.34183 0.34683 0.36248 0.45726 Eigenvalues --- 0.55653 1.005091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.39784696D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94114 0.08125 -0.02238 Iteration 1 RMS(Cart)= 0.00013870 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28437 0.00000 -0.00000 0.00000 0.00000 2.28437 R2 2.57733 0.00001 -0.00000 0.00002 0.00002 2.57734 R3 2.85005 0.00000 -0.00000 0.00001 0.00001 2.85006 R4 1.84164 0.00000 -0.00000 0.00000 -0.00000 1.84164 R5 2.06030 0.00000 -0.00000 0.00001 0.00000 2.06030 R6 2.06871 -0.00000 0.00000 -0.00000 -0.00000 2.06871 R7 2.07019 -0.00000 -0.00000 -0.00001 -0.00001 2.07019 A1 2.14099 -0.00019 -0.00001 0.00001 0.00000 2.14099 A2 2.19943 0.00035 0.00001 -0.00002 -0.00001 2.19942 A3 1.94043 0.00007 -0.00001 0.00001 0.00001 1.94044 A4 1.86315 0.00000 -0.00001 0.00003 0.00002 1.86317 A5 1.91414 0.00000 -0.00001 0.00001 -0.00000 1.91413 A6 1.92103 -0.00000 -0.00001 -0.00001 -0.00002 1.92101 A7 1.91644 -0.00000 0.00002 -0.00001 0.00001 1.91645 A8 1.92406 -0.00000 -0.00001 -0.00001 -0.00002 1.92404 A9 1.91614 -0.00000 0.00002 -0.00001 0.00001 1.91615 A10 1.87165 0.00000 -0.00000 0.00002 0.00002 1.87168 D1 0.41888 -0.00928 0.00000 0.00000 -0.00000 0.41888 D2 -2.79208 -0.00573 -0.00003 -0.00000 -0.00002 -2.79210 D3 0.08404 0.00183 -0.00029 0.00000 -0.00029 0.08375 D4 2.20373 0.00183 -0.00032 -0.00001 -0.00033 2.20340 D5 -2.02292 0.00183 -0.00032 0.00001 -0.00030 -2.02322 D6 -2.98536 -0.00183 -0.00026 -0.00001 -0.00026 -2.98562 D7 -0.86567 -0.00184 -0.00029 -0.00001 -0.00030 -0.86597 D8 1.19087 -0.00183 -0.00029 0.00001 -0.00028 1.19059 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000376 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.579768D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3639 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9746 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0947 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0955 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.6698 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 126.0178 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 111.1786 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 106.7505 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.6719 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0668 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.8041 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.2405 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.7869 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.2378 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 24.0 -DE/DX = -0.0093 ! ! D2 D(5,2,3,4) -159.9742 -DE/DX = -0.0057 ! ! D3 D(1,2,5,6) 4.8151 -DE/DX = 0.0018 ! ! D4 D(1,2,5,7) 126.2643 -DE/DX = 0.0018 ! ! D5 D(1,2,5,8) -115.9047 -DE/DX = 0.0018 ! ! D6 D(3,2,5,6) -171.0485 -DE/DX = -0.0018 ! ! D7 D(3,2,5,7) -49.5993 -DE/DX = -0.0018 ! ! D8 D(3,2,5,8) 68.2318 -DE/DX = -0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01149862 RMS(Int)= 0.01293830 Iteration 2 RMS(Cart)= 0.00048843 RMS(Int)= 0.01293206 Iteration 3 RMS(Cart)= 0.00000483 RMS(Int)= 0.01293205 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01293205 Iteration 1 RMS(Cart)= 0.00444085 RMS(Int)= 0.00492157 Iteration 2 RMS(Cart)= 0.00170005 RMS(Int)= 0.00547011 Iteration 3 RMS(Cart)= 0.00064774 RMS(Int)= 0.00592344 Iteration 4 RMS(Cart)= 0.00024634 RMS(Int)= 0.00612233 Iteration 5 RMS(Cart)= 0.00009362 RMS(Int)= 0.00620127 Iteration 6 RMS(Cart)= 0.00003557 RMS(Int)= 0.00623172 Iteration 7 RMS(Cart)= 0.00001351 RMS(Int)= 0.00624335 Iteration 8 RMS(Cart)= 0.00000513 RMS(Int)= 0.00624778 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00624946 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00625010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.029317 0.011137 -0.018224 2 6 0 -0.004172 -0.013839 1.190104 3 8 0 1.142376 -0.210465 1.902125 4 1 0 1.871042 0.154416 1.367411 5 6 0 -1.209622 0.008173 2.096210 6 1 0 -2.119927 -0.014337 1.496612 7 1 0 -1.183361 -0.848605 2.777124 8 1 0 -1.193985 0.913521 2.712823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208848 0.000000 3 O 2.260467 1.363894 0.000000 4 H 2.356242 1.891079 0.974686 0.000000 5 C 2.421562 1.508185 2.370098 3.169074 0.000000 6 H 2.581865 2.137841 3.293255 3.996625 1.090266 7 H 3.144033 2.146148 2.565521 3.510374 1.094715 8 H 3.103122 2.143437 2.716460 3.432313 1.095495 6 7 8 6 H 0.000000 7 H 1.792448 0.000000 8 H 1.788144 1.763330 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1315413 9.4599281 5.2993069 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6065232713 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.011429 -0.016267 -0.007612 Rot= 0.999992 0.000119 -0.001657 0.003736 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.076700256 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002084566 0.010293423 0.000548698 2 6 -0.004501295 -0.018891070 -0.002034404 3 8 0.001078453 0.016339428 0.004834918 4 1 0.001523598 -0.009108975 -0.003614281 5 6 -0.000156117 0.001376430 0.000056661 6 1 -0.000052103 0.000045148 0.000024651 7 1 0.000232003 -0.000030909 -0.000073875 8 1 -0.000209104 -0.000023475 0.000257633 ------------------------------------------------------------------- Cartesian Forces: Max 0.018891070 RMS 0.006068521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011497946 RMS 0.002989282 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00066 0.04249 0.06265 0.06944 0.14333 Eigenvalues --- 0.15924 0.16634 0.17288 0.20688 0.28148 Eigenvalues --- 0.33705 0.34183 0.34683 0.36234 0.45720 Eigenvalues --- 0.55652 1.005101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.14050035D-05 EMin= 6.60343403D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00753122 RMS(Int)= 0.00006684 Iteration 2 RMS(Cart)= 0.00007141 RMS(Int)= 0.00003384 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003384 Iteration 1 RMS(Cart)= 0.00000277 RMS(Int)= 0.00000306 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000368 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28439 -0.00038 0.00000 -0.00112 -0.00112 2.28327 R2 2.57739 0.00178 0.00000 0.00482 0.00482 2.58221 R3 2.85006 0.00033 0.00000 0.00020 0.00020 2.85026 R4 1.84189 -0.00029 0.00000 -0.00125 -0.00125 1.84064 R5 2.06031 0.00003 0.00000 0.00019 0.00019 2.06050 R6 2.06871 -0.00002 0.00000 0.00015 0.00015 2.06886 R7 2.07019 0.00012 0.00000 -0.00001 -0.00001 2.07017 A1 2.14396 -0.00108 0.00000 -0.00116 -0.00126 2.14270 A2 2.19396 0.00117 0.00000 0.00347 0.00338 2.19734 A3 1.93945 0.00049 0.00000 0.00024 0.00014 1.93960 A4 1.86303 0.00152 0.00000 0.00761 0.00761 1.87064 A5 1.91413 0.00009 0.00000 0.00123 0.00123 1.91537 A6 1.92101 -0.00047 0.00000 -0.00161 -0.00161 1.91940 A7 1.91646 0.00050 0.00000 0.00044 0.00044 1.91690 A8 1.92404 0.00012 0.00000 -0.00009 -0.00009 1.92395 A9 1.91615 -0.00015 0.00000 0.00058 0.00058 1.91673 A10 1.87167 -0.00008 0.00000 -0.00060 -0.00060 1.87107 D1 0.52360 -0.01150 0.00000 0.00000 0.00000 0.52360 D2 -2.72771 -0.00593 0.00000 0.02418 0.02414 -2.70357 D3 0.06309 0.00286 0.00000 0.01275 0.01277 0.07586 D4 2.18274 0.00277 0.00000 0.01241 0.01243 2.19517 D5 -2.04388 0.00268 0.00000 0.01098 0.01099 -2.03289 D6 -2.96496 -0.00273 0.00000 -0.01191 -0.01193 -2.97689 D7 -0.84531 -0.00283 0.00000 -0.01225 -0.01227 -0.85758 D8 1.21125 -0.00291 0.00000 -0.01369 -0.01370 1.19755 Item Value Threshold Converged? Maximum Force 0.001782 0.000450 NO RMS Force 0.000652 0.000300 NO Maximum Displacement 0.019795 0.001800 NO RMS Displacement 0.007528 0.001200 NO Predicted change in Energy=-4.619755D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.029838 0.010669 -0.020633 2 6 0 -0.006837 -0.024314 1.186895 3 8 0 1.143788 -0.212403 1.899538 4 1 0 1.872355 0.164510 1.374326 5 6 0 -1.210199 0.007525 2.095659 6 1 0 -2.122775 -0.010151 1.499173 7 1 0 -1.186774 -0.848807 2.777361 8 1 0 -1.186687 0.912971 2.711866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208254 0.000000 3 O 2.261463 1.366446 0.000000 4 H 2.363877 1.897932 0.974024 0.000000 5 C 2.423211 1.508292 2.372358 3.169716 0.000000 6 H 2.586625 2.138904 3.297215 4.000894 1.090368 7 H 3.147375 2.145139 2.570428 3.514768 1.094793 8 H 3.101452 2.143849 2.712463 3.421542 1.095489 6 7 8 6 H 0.000000 7 H 1.792541 0.000000 8 H 1.788586 1.762995 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1171109 9.4466930 5.2922300 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5413314245 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001919 -0.004399 -0.003210 Rot= 1.000000 0.000019 -0.000267 0.000180 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.076746374 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001439155 0.009073305 0.000253185 2 6 -0.001837731 -0.015296870 -0.001292835 3 8 -0.000986192 0.015051350 0.005513933 4 1 0.001337912 -0.008837857 -0.004501584 5 6 0.000008181 -0.000002672 -0.000051743 6 1 0.000030568 0.000002585 0.000008479 7 1 0.000004079 0.000003584 0.000033671 8 1 0.000004029 0.000006574 0.000036894 ------------------------------------------------------------------- Cartesian Forces: Max 0.015296870 RMS 0.005329128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010907132 RMS 0.002772923 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 6 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.61D-05 DEPred=-4.62D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 4.00D-02 DXNew= 3.9744D-01 1.2014D-01 Trust test= 9.98D-01 RLast= 4.00D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.04225 0.06254 0.06950 0.14348 Eigenvalues --- 0.15930 0.16625 0.17330 0.20678 0.28143 Eigenvalues --- 0.33729 0.34181 0.34691 0.36249 0.45833 Eigenvalues --- 0.55651 1.005091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25508191D-07 EMin= 6.60191506D-04 Quartic linear search produced a step of 0.00675. Iteration 1 RMS(Cart)= 0.00021384 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28327 -0.00002 -0.00001 -0.00001 -0.00002 2.28325 R2 2.58221 -0.00003 0.00003 -0.00001 0.00002 2.58223 R3 2.85026 -0.00002 0.00000 -0.00011 -0.00011 2.85015 R4 1.84064 0.00001 -0.00001 0.00001 -0.00000 1.84064 R5 2.06050 -0.00003 0.00000 -0.00009 -0.00008 2.06041 R6 2.06886 0.00002 0.00000 0.00005 0.00005 2.06891 R7 2.07017 0.00003 -0.00000 0.00008 0.00008 2.07025 A1 2.14270 -0.00038 -0.00001 -0.00038 -0.00039 2.14231 A2 2.19734 0.00064 0.00002 0.00046 0.00049 2.19783 A3 1.93960 0.00009 0.00000 -0.00009 -0.00009 1.93951 A4 1.87064 -0.00001 0.00005 -0.00017 -0.00012 1.87052 A5 1.91537 -0.00001 0.00001 0.00004 0.00004 1.91541 A6 1.91940 0.00001 -0.00001 0.00005 0.00004 1.91944 A7 1.91690 0.00001 0.00000 -0.00002 -0.00001 1.91689 A8 1.92395 0.00001 -0.00000 0.00013 0.00013 1.92408 A9 1.91673 0.00001 0.00000 0.00008 0.00008 1.91681 A10 1.87107 -0.00003 -0.00000 -0.00028 -0.00028 1.87079 D1 0.52360 -0.01091 0.00000 0.00000 -0.00000 0.52360 D2 -2.70357 -0.00669 0.00016 -0.00002 0.00014 -2.70343 D3 0.07586 0.00216 0.00009 -0.00005 0.00003 0.07590 D4 2.19517 0.00217 0.00008 0.00016 0.00024 2.19541 D5 -2.03289 0.00215 0.00007 -0.00017 -0.00009 -2.03298 D6 -2.97689 -0.00216 -0.00008 0.00002 -0.00006 -2.97695 D7 -0.85758 -0.00215 -0.00008 0.00023 0.00015 -0.85743 D8 1.19755 -0.00217 -0.00009 -0.00009 -0.00019 1.19736 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000755 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-8.161107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2083 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3664 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 0.974 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0948 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0955 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7676 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 125.8985 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 111.1307 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 107.1798 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.7424 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.9737 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.8303 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.2344 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8205 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.2045 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 30.0001 -DE/DX = -0.0109 ! ! D2 D(5,2,3,4) -154.9032 -DE/DX = -0.0067 ! ! D3 D(1,2,5,6) 4.3467 -DE/DX = 0.0022 ! ! D4 D(1,2,5,7) 125.774 -DE/DX = 0.0022 ! ! D5 D(1,2,5,8) -116.4758 -DE/DX = 0.0021 ! ! D6 D(3,2,5,6) -170.563 -DE/DX = -0.0022 ! ! D7 D(3,2,5,7) -49.1357 -DE/DX = -0.0021 ! ! D8 D(3,2,5,8) 68.6145 -DE/DX = -0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01169409 RMS(Int)= 0.01292527 Iteration 2 RMS(Cart)= 0.00048208 RMS(Int)= 0.01291908 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.01291908 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01291908 Iteration 1 RMS(Cart)= 0.00451600 RMS(Int)= 0.00490532 Iteration 2 RMS(Cart)= 0.00172598 RMS(Int)= 0.00545147 Iteration 3 RMS(Cart)= 0.00065615 RMS(Int)= 0.00590171 Iteration 4 RMS(Cart)= 0.00024893 RMS(Int)= 0.00609870 Iteration 5 RMS(Cart)= 0.00009437 RMS(Int)= 0.00617666 Iteration 6 RMS(Cart)= 0.00003576 RMS(Int)= 0.00620666 Iteration 7 RMS(Cart)= 0.00001355 RMS(Int)= 0.00621809 Iteration 8 RMS(Cart)= 0.00000514 RMS(Int)= 0.00622243 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00622408 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00622470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041146 -0.002730 -0.026059 2 6 0 -0.006291 -0.020889 1.181556 3 8 0 1.142671 -0.238208 1.888610 4 1 0 1.867339 0.190064 1.398294 5 6 0 -1.206600 0.010221 2.094280 6 1 0 -2.121125 -0.004792 1.500794 7 1 0 -1.181982 -0.847733 2.773939 8 1 0 -1.179833 0.914067 2.712771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208254 0.000000 3 O 2.263366 1.366479 0.000000 4 H 2.389197 1.897885 0.974152 0.000000 5 C 2.419564 1.508236 2.371306 3.156872 0.000000 6 H 2.580232 2.138853 3.295033 3.994536 1.090324 7 H 3.139351 2.145135 2.561121 3.502539 1.094818 8 H 3.104564 2.143820 2.720479 3.396659 1.095530 6 7 8 6 H 0.000000 7 H 1.792606 0.000000 8 H 1.788636 1.762864 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0745549 9.4753845 5.2981867 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5440947802 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.012872 -0.015533 -0.008979 Rot= 0.999992 0.000145 -0.001884 0.003576 Ang= 0.46 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.074738655 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002648278 0.011405206 0.000520781 2 6 -0.005413678 -0.020898116 -0.002281337 3 8 0.000901608 0.017720693 0.006331218 4 1 0.002095321 -0.009727818 -0.004868406 5 6 -0.000188318 0.001475382 0.000058194 6 1 -0.000066092 0.000069743 0.000033968 7 1 0.000247699 -0.000027228 -0.000082554 8 1 -0.000224817 -0.000017861 0.000288135 ------------------------------------------------------------------- Cartesian Forces: Max 0.020898116 RMS 0.006735101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012837868 RMS 0.003336752 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00066 0.04232 0.06254 0.06949 0.14345 Eigenvalues --- 0.15930 0.16624 0.17331 0.20666 0.28112 Eigenvalues --- 0.33729 0.34181 0.34691 0.36229 0.45827 Eigenvalues --- 0.55650 1.005101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.13109693D-04 EMin= 6.60513951D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00980482 RMS(Int)= 0.00008204 Iteration 2 RMS(Cart)= 0.00009349 RMS(Int)= 0.00004099 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004099 Iteration 1 RMS(Cart)= 0.00000404 RMS(Int)= 0.00000437 Iteration 2 RMS(Cart)= 0.00000154 RMS(Int)= 0.00000486 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28327 -0.00043 0.00000 -0.00125 -0.00125 2.28202 R2 2.58227 0.00201 0.00000 0.00533 0.00533 2.58760 R3 2.85015 0.00040 0.00000 0.00018 0.00018 2.85034 R4 1.84088 -0.00027 0.00000 -0.00132 -0.00132 1.83956 R5 2.06041 0.00004 0.00000 0.00013 0.00013 2.06054 R6 2.06891 -0.00002 0.00000 0.00026 0.00026 2.06917 R7 2.07025 0.00014 0.00000 0.00002 0.00002 2.07027 A1 2.14575 -0.00140 0.00000 -0.00175 -0.00186 2.14389 A2 2.19146 0.00147 0.00000 0.00419 0.00408 2.19554 A3 1.93832 0.00068 0.00000 0.00075 0.00063 1.93896 A4 1.87039 0.00167 0.00000 0.00818 0.00818 1.87856 A5 1.91541 0.00011 0.00000 0.00144 0.00144 1.91685 A6 1.91944 -0.00050 0.00000 -0.00197 -0.00197 1.91747 A7 1.91689 0.00053 0.00000 0.00072 0.00072 1.91761 A8 1.92408 0.00013 0.00000 -0.00019 -0.00019 1.92389 A9 1.91681 -0.00018 0.00000 0.00100 0.00100 1.91781 A10 1.87079 -0.00009 0.00000 -0.00105 -0.00105 1.86973 D1 0.62832 -0.01284 0.00000 0.00000 0.00000 0.62832 D2 -2.63927 -0.00658 0.00000 0.02646 0.02640 -2.61287 D3 0.05527 0.00316 0.00000 0.00717 0.00720 0.06247 D4 2.17479 0.00307 0.00000 0.00660 0.00662 2.18141 D5 -2.05360 0.00298 0.00000 0.00457 0.00459 -2.04901 D6 -2.95632 -0.00304 0.00000 -0.01960 -0.01962 -2.97594 D7 -0.83680 -0.00314 0.00000 -0.02017 -0.02020 -0.85700 D8 1.21799 -0.00323 0.00000 -0.02220 -0.02222 1.19577 Item Value Threshold Converged? Maximum Force 0.002005 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.024602 0.001800 NO RMS Displacement 0.009798 0.001200 NO Predicted change in Energy=-5.734898D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.041273 -0.007812 -0.028704 2 6 0 -0.009243 -0.033117 1.178199 3 8 0 1.144902 -0.237262 1.886196 4 1 0 1.867681 0.203083 1.405257 5 6 0 -1.207275 0.009617 2.093601 6 1 0 -2.124102 0.003516 1.503391 7 1 0 -1.187959 -0.849641 2.772006 8 1 0 -1.169699 0.911616 2.714240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207593 0.000000 3 O 2.264178 1.369301 0.000000 4 H 2.396836 1.905305 0.973455 0.000000 5 C 2.421578 1.508333 2.374174 3.156992 0.000000 6 H 2.585657 2.140029 3.300137 3.997973 1.090393 7 H 3.141265 2.143900 2.569418 3.509012 1.094958 8 H 3.105227 2.144434 2.713476 3.382474 1.095539 6 7 8 6 H 0.000000 7 H 1.792659 0.000000 8 H 1.789325 1.762299 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0615588 9.4580220 5.2901461 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4717619894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001647 -0.011303 -0.003548 Rot= 0.999999 0.001153 -0.000272 -0.000333 Ang= 0.14 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.074796234 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001807707 0.010048192 0.000175890 2 6 -0.002312980 -0.016889520 -0.001464294 3 8 -0.001421538 0.016154897 0.007025786 4 1 0.001890160 -0.009332535 -0.005757266 5 6 0.000031014 0.000007500 -0.000004712 6 1 0.000007165 0.000002921 0.000003930 7 1 -0.000000079 0.000003531 0.000009362 8 1 -0.000001450 0.000005015 0.000011304 ------------------------------------------------------------------- Cartesian Forces: Max 0.016889520 RMS 0.005892065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012108922 RMS 0.003076842 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 7 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.76D-05 DEPred=-5.73D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 3.9744D-01 1.4162D-01 Trust test= 1.00D+00 RLast= 4.72D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00066 0.04202 0.06253 0.06951 0.14351 Eigenvalues --- 0.15934 0.16619 0.17385 0.20679 0.28048 Eigenvalues --- 0.33734 0.34181 0.34693 0.36236 0.45752 Eigenvalues --- 0.55613 1.005091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.76215926D-07 EMin= 6.60996673D-04 Quartic linear search produced a step of 0.01483. Iteration 1 RMS(Cart)= 0.00244505 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000327 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28202 -0.00001 -0.00002 -0.00001 -0.00003 2.28199 R2 2.58760 0.00003 0.00008 0.00012 0.00020 2.58780 R3 2.85034 -0.00002 0.00000 -0.00012 -0.00012 2.85022 R4 1.83956 0.00003 -0.00002 0.00005 0.00003 1.83959 R5 2.06054 -0.00001 0.00000 -0.00001 -0.00001 2.06054 R6 2.06917 0.00000 0.00000 -0.00007 -0.00007 2.06911 R7 2.07027 0.00001 0.00000 0.00008 0.00008 2.07035 A1 2.14389 -0.00052 -0.00003 -0.00053 -0.00056 2.14333 A2 2.19554 0.00080 0.00006 0.00051 0.00057 2.19611 A3 1.93896 0.00017 0.00001 0.00005 0.00006 1.93902 A4 1.87856 -0.00000 0.00012 -0.00025 -0.00013 1.87843 A5 1.91685 -0.00000 0.00002 0.00004 0.00006 1.91690 A6 1.91747 0.00001 -0.00003 0.00033 0.00031 1.91778 A7 1.91761 0.00000 0.00001 -0.00036 -0.00035 1.91725 A8 1.92389 0.00000 -0.00000 0.00030 0.00029 1.92418 A9 1.91781 -0.00000 0.00001 -0.00034 -0.00032 1.91749 A10 1.86973 -0.00001 -0.00002 0.00003 0.00002 1.86975 D1 0.62832 -0.01211 0.00000 0.00000 -0.00000 0.62832 D2 -2.61287 -0.00740 0.00039 0.00033 0.00072 -2.61215 D3 0.06247 0.00239 0.00011 0.00500 0.00511 0.06758 D4 2.18141 0.00240 0.00010 0.00561 0.00570 2.18712 D5 -2.04901 0.00239 0.00007 0.00563 0.00569 -2.04331 D6 -2.97594 -0.00240 -0.00029 0.00474 0.00444 -2.97150 D7 -0.85700 -0.00239 -0.00030 0.00534 0.00504 -0.85196 D8 1.19577 -0.00239 -0.00033 0.00536 0.00503 1.20080 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.006561 0.001800 NO RMS Displacement 0.002445 0.001200 NO Predicted change in Energy=-1.062441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.040800 -0.004340 -0.028729 2 6 0 -0.009435 -0.032715 1.178106 3 8 0 1.144677 -0.239490 1.885597 4 1 0 1.867665 0.201682 1.405702 5 6 0 -1.207310 0.009418 2.093638 6 1 0 -2.124272 0.000897 1.503672 7 1 0 -1.186398 -0.848313 2.773872 8 1 0 -1.171093 0.912860 2.712328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207576 0.000000 3 O 2.263912 1.369407 0.000000 4 H 2.396305 1.905321 0.973470 0.000000 5 C 2.421854 1.508270 2.374254 3.156849 0.000000 6 H 2.586336 2.140013 3.299951 3.998184 1.090390 7 H 3.143128 2.144041 2.567802 3.507375 1.094923 8 H 3.103580 2.144155 2.715545 3.383356 1.095580 6 7 8 6 H 0.000000 7 H 1.792811 0.000000 8 H 1.789154 1.762314 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0638309 9.4560606 5.2900810 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4712525272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000256 0.004897 -0.000080 Rot= 1.000000 -0.000863 0.000027 0.000373 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.074796328 A.U. after 7 cycles NFock= 7 Conv=0.94D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001690517 0.010041206 0.000179904 2 6 -0.002111751 -0.016867635 -0.001507382 3 8 -0.001458587 0.016146866 0.007107996 4 1 0.001868539 -0.009330371 -0.005774022 5 6 0.000012183 0.000010606 -0.000017838 6 1 -0.000001233 0.000003611 0.000002326 7 1 -0.000002092 -0.000001524 0.000001585 8 1 0.000002423 -0.000002758 0.000007430 ------------------------------------------------------------------- Cartesian Forces: Max 0.016867635 RMS 0.005888635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012096853 RMS 0.003073836 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 7 out of 61 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= -9.42D-08 DEPred=-1.06D-07 R= 8.87D-01 Trust test= 8.87D-01 RLast= 1.28D-02 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00080 0.04183 0.06243 0.06945 0.14124 Eigenvalues --- 0.15960 0.16608 0.17274 0.20224 0.26135 Eigenvalues --- 0.33732 0.34180 0.34693 0.36373 0.45736 Eigenvalues --- 0.55429 1.006511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.38230958D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.17584 0.82416 Iteration 1 RMS(Cart)= 0.00210786 RMS(Int)= 0.00000267 Iteration 2 RMS(Cart)= 0.00000245 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28199 0.00001 0.00003 -0.00003 -0.00000 2.28199 R2 2.58780 0.00001 -0.00016 0.00020 0.00003 2.58783 R3 2.85022 -0.00001 0.00010 -0.00014 -0.00005 2.85017 R4 1.83959 0.00001 -0.00002 0.00002 -0.00000 1.83959 R5 2.06054 -0.00000 0.00000 -0.00001 -0.00000 2.06053 R6 2.06911 0.00000 0.00005 0.00000 0.00005 2.06916 R7 2.07035 0.00000 -0.00006 0.00002 -0.00004 2.07030 A1 2.14333 -0.00036 0.00046 -0.00056 -0.00010 2.14323 A2 2.19611 0.00067 -0.00047 0.00057 0.00010 2.19621 A3 1.93902 0.00013 -0.00005 0.00004 -0.00000 1.93901 A4 1.87843 -0.00000 0.00011 -0.00013 -0.00002 1.87841 A5 1.91690 0.00000 -0.00005 0.00009 0.00004 1.91695 A6 1.91778 0.00000 -0.00025 0.00003 -0.00022 1.91756 A7 1.91725 0.00000 0.00029 -0.00009 0.00020 1.91745 A8 1.92418 -0.00000 -0.00024 0.00004 -0.00020 1.92399 A9 1.91749 -0.00000 0.00027 -0.00001 0.00026 1.91774 A10 1.86975 -0.00000 -0.00001 -0.00007 -0.00008 1.86967 D1 0.62832 -0.01210 0.00000 0.00000 -0.00000 0.62832 D2 -2.61215 -0.00742 -0.00059 0.00057 -0.00002 -2.61217 D3 0.06758 0.00239 -0.00421 0.00016 -0.00406 0.06352 D4 2.18712 0.00239 -0.00470 0.00029 -0.00442 2.18270 D5 -2.04331 0.00238 -0.00469 0.00017 -0.00453 -2.04784 D6 -2.97150 -0.00239 -0.00366 -0.00037 -0.00403 -2.97552 D7 -0.85196 -0.00239 -0.00415 -0.00023 -0.00439 -0.85635 D8 1.20080 -0.00240 -0.00415 -0.00035 -0.00450 1.19630 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.005495 0.001800 NO RMS Displacement 0.002108 0.001200 NO Predicted change in Energy=-9.376677D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.040731 -0.007247 -0.028737 2 6 0 -0.009446 -0.033288 1.178152 3 8 0 1.144865 -0.237730 1.886029 4 1 0 1.867454 0.203159 1.405273 5 6 0 -1.207328 0.009527 2.093604 6 1 0 -2.124264 0.003228 1.503575 7 1 0 -1.187827 -0.849426 2.772382 8 1 0 -1.169689 0.911777 2.713906 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207575 0.000000 3 O 2.263866 1.369423 0.000000 4 H 2.396210 1.905320 0.973470 0.000000 5 C 2.421892 1.508246 2.374244 3.156830 0.000000 6 H 2.586349 2.140021 3.300233 3.997930 1.090388 7 H 3.141872 2.143882 2.569289 3.508798 1.094952 8 H 3.105035 2.144260 2.713652 3.382144 1.095558 6 7 8 6 H 0.000000 7 H 1.792708 0.000000 8 H 1.789295 1.762266 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0642251 9.4558869 5.2901085 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4714532271 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000102 -0.004165 0.000031 Rot= 1.000000 0.000709 0.000013 -0.000301 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.074796415 A.U. after 7 cycles NFock= 7 Conv=0.62D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001660381 0.010036381 0.000159389 2 6 -0.002056110 -0.016838283 -0.001482316 3 8 -0.001480669 0.016143712 0.007084359 4 1 0.001873558 -0.009341760 -0.005755539 5 6 0.000002703 0.000002296 -0.000010118 6 1 0.000000993 -0.000001606 0.000001304 7 1 -0.000000888 -0.000000791 0.000001645 8 1 0.000000032 0.000000051 0.000001275 ------------------------------------------------------------------- Cartesian Forces: Max 0.016838283 RMS 0.005882066 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012088817 RMS 0.003071850 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 7 out of 61 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= -8.72D-08 DEPred=-9.38D-08 R= 9.30D-01 Trust test= 9.30D-01 RLast= 1.06D-02 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00089 0.04003 0.06220 0.06937 0.14232 Eigenvalues --- 0.15932 0.16606 0.17093 0.20527 0.26593 Eigenvalues --- 0.33721 0.34180 0.34697 0.37267 0.45653 Eigenvalues --- 0.55381 1.008141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.37108266D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89603 0.11099 -0.00703 Iteration 1 RMS(Cart)= 0.00023362 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28199 0.00001 -0.00000 0.00001 0.00001 2.28200 R2 2.58783 0.00000 -0.00000 -0.00000 -0.00001 2.58783 R3 2.85017 -0.00001 0.00000 -0.00001 -0.00001 2.85016 R4 1.83959 0.00000 0.00000 0.00001 0.00001 1.83960 R5 2.06053 -0.00000 0.00000 -0.00001 -0.00000 2.06053 R6 2.06916 0.00000 -0.00001 0.00001 0.00000 2.06916 R7 2.07030 0.00000 0.00000 0.00000 0.00001 2.07031 A1 2.14323 -0.00033 0.00001 0.00004 0.00004 2.14327 A2 2.19621 0.00065 -0.00001 -0.00003 -0.00004 2.19617 A3 1.93901 0.00013 0.00000 0.00000 0.00000 1.93901 A4 1.87841 -0.00000 0.00000 -0.00001 -0.00001 1.87840 A5 1.91695 0.00000 -0.00000 0.00001 0.00000 1.91695 A6 1.91756 0.00000 0.00002 0.00001 0.00003 1.91759 A7 1.91745 0.00000 -0.00002 0.00001 -0.00002 1.91744 A8 1.92399 -0.00000 0.00002 -0.00001 0.00001 1.92400 A9 1.91774 0.00000 -0.00003 0.00001 -0.00002 1.91772 A10 1.86967 -0.00000 0.00001 -0.00002 -0.00001 1.86966 D1 0.62832 -0.01209 0.00000 0.00000 -0.00000 0.62832 D2 -2.61217 -0.00743 0.00001 0.00002 0.00003 -2.61214 D3 0.06352 0.00238 0.00046 0.00003 0.00048 0.06400 D4 2.18270 0.00238 0.00050 0.00002 0.00052 2.18322 D5 -2.04784 0.00238 0.00051 0.00001 0.00051 -2.04733 D6 -2.97552 -0.00238 0.00045 -0.00001 0.00044 -2.97508 D7 -0.85635 -0.00238 0.00049 -0.00001 0.00048 -0.85586 D8 1.19630 -0.00238 0.00050 -0.00003 0.00048 1.19678 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000621 0.001800 YES RMS Displacement 0.000234 0.001200 YES Predicted change in Energy=-2.013034D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2076 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3694 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9735 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.095 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7981 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 125.8335 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 111.0972 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 107.6249 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.8329 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.8679 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.8619 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.2363 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8786 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.1241 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 35.9999 -DE/DX = -0.0121 ! ! D2 D(5,2,3,4) -149.6662 -DE/DX = -0.0074 ! ! D3 D(1,2,5,6) 3.6395 -DE/DX = 0.0024 ! ! D4 D(1,2,5,7) 125.0595 -DE/DX = 0.0024 ! ! D5 D(1,2,5,8) -117.3325 -DE/DX = 0.0024 ! ! D6 D(3,2,5,6) -170.4849 -DE/DX = -0.0024 ! ! D7 D(3,2,5,7) -49.065 -DE/DX = -0.0024 ! ! D8 D(3,2,5,8) 68.543 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01192580 RMS(Int)= 0.01291365 Iteration 2 RMS(Cart)= 0.00047450 RMS(Int)= 0.01290751 Iteration 3 RMS(Cart)= 0.00000517 RMS(Int)= 0.01290751 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01290751 Iteration 1 RMS(Cart)= 0.00460309 RMS(Int)= 0.00489063 Iteration 2 RMS(Cart)= 0.00175631 RMS(Int)= 0.00543461 Iteration 3 RMS(Cart)= 0.00066627 RMS(Int)= 0.00588205 Iteration 4 RMS(Cart)= 0.00025220 RMS(Int)= 0.00607733 Iteration 5 RMS(Cart)= 0.00009539 RMS(Int)= 0.00615443 Iteration 6 RMS(Cart)= 0.00003607 RMS(Int)= 0.00618402 Iteration 7 RMS(Cart)= 0.00001363 RMS(Int)= 0.00619527 Iteration 8 RMS(Cart)= 0.00000515 RMS(Int)= 0.00619953 Iteration 9 RMS(Cart)= 0.00000195 RMS(Int)= 0.00620114 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00620175 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.054001 -0.019990 -0.034679 2 6 0 -0.008684 -0.029190 1.172031 3 8 0 1.143986 -0.262157 1.873775 4 1 0 1.861374 0.226345 1.432618 5 6 0 -1.203124 0.012256 2.092025 6 1 0 -2.122255 0.007553 1.505410 7 1 0 -1.181475 -0.848061 2.769008 8 1 0 -1.162788 0.913244 2.713998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207596 0.000000 3 O 2.266278 1.369440 0.000000 4 H 2.425346 1.905340 0.973602 0.000000 5 C 2.417518 1.508242 2.373154 3.141942 0.000000 6 H 2.578819 2.140018 3.297994 3.990297 1.090386 7 H 3.133298 2.143904 2.559783 3.492738 1.094952 8 H 3.107339 2.144248 2.721901 3.355492 1.095562 6 7 8 6 H 0.000000 7 H 1.792714 0.000000 8 H 1.789285 1.762263 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0148394 9.4895581 5.2965498 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4737051716 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.014618 -0.014606 -0.010087 Rot= 0.999992 0.000169 -0.002165 0.003395 Ang= 0.46 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.072615757 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003136709 0.012125991 0.000446436 2 6 -0.006110295 -0.022215138 -0.002421206 3 8 0.000592709 0.018305074 0.007656150 4 1 0.002669311 -0.009841592 -0.006015134 5 6 -0.000226867 0.001565340 0.000089373 6 1 -0.000076649 0.000095676 0.000040786 7 1 0.000260039 -0.000026268 -0.000104375 8 1 -0.000244958 -0.000009083 0.000307970 ------------------------------------------------------------------- Cartesian Forces: Max 0.022215138 RMS 0.007161111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013728020 RMS 0.003569360 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 8 out of 61 All 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 0.04012 0.06220 0.06937 0.14230 Eigenvalues --- 0.15932 0.16604 0.17098 0.20513 0.26573 Eigenvalues --- 0.33720 0.34180 0.34697 0.37239 0.45647 Eigenvalues --- 0.55381 1.008161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.39208841D-04 EMin= 8.88364984D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01139247 RMS(Int)= 0.00010852 Iteration 2 RMS(Cart)= 0.00012050 RMS(Int)= 0.00005464 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005464 Iteration 1 RMS(Cart)= 0.00000574 RMS(Int)= 0.00000608 Iteration 2 RMS(Cart)= 0.00000218 RMS(Int)= 0.00000675 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28202 -0.00047 0.00000 -0.00103 -0.00103 2.28099 R2 2.58787 0.00215 0.00000 0.00613 0.00613 2.59400 R3 2.85016 0.00048 0.00000 -0.00038 -0.00038 2.84979 R4 1.83984 -0.00025 0.00000 -0.00114 -0.00114 1.83870 R5 2.06053 0.00004 0.00000 -0.00001 -0.00001 2.06053 R6 2.06916 -0.00004 0.00000 0.00043 0.00043 2.06959 R7 2.07031 0.00016 0.00000 0.00016 0.00016 2.07048 A1 2.14711 -0.00171 0.00000 -0.00233 -0.00248 2.14463 A2 2.18904 0.00172 0.00000 0.00476 0.00462 2.19366 A3 1.93766 0.00088 0.00000 0.00163 0.00148 1.93914 A4 1.87827 0.00176 0.00000 0.00813 0.00813 1.88640 A5 1.91695 0.00013 0.00000 0.00191 0.00190 1.91885 A6 1.91759 -0.00054 0.00000 -0.00188 -0.00188 1.91571 A7 1.91744 0.00057 0.00000 0.00088 0.00088 1.91832 A8 1.92400 0.00014 0.00000 -0.00042 -0.00042 1.92358 A9 1.91772 -0.00021 0.00000 0.00118 0.00118 1.91890 A10 1.86966 -0.00009 0.00000 -0.00176 -0.00176 1.86790 D1 0.73304 -0.01373 0.00000 0.00000 0.00001 0.73304 D2 -2.54819 -0.00696 0.00000 0.03050 0.03042 -2.51776 D3 0.04341 0.00336 0.00000 0.00748 0.00751 0.05093 D4 2.16263 0.00327 0.00000 0.00698 0.00701 2.16963 D5 -2.06792 0.00318 0.00000 0.00424 0.00427 -2.06365 D6 -2.95448 -0.00326 0.00000 -0.02321 -0.02324 -2.97773 D7 -0.83527 -0.00336 0.00000 -0.02372 -0.02375 -0.85902 D8 1.21737 -0.00345 0.00000 -0.02645 -0.02649 1.19089 Item Value Threshold Converged? Maximum Force 0.002147 0.000450 NO RMS Force 0.000804 0.000300 NO Maximum Displacement 0.028459 0.001800 NO RMS Displacement 0.011383 0.001200 NO Predicted change in Energy=-7.080890D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.053727 -0.026118 -0.037532 2 6 0 -0.011941 -0.043258 1.168672 3 8 0 1.147165 -0.260757 1.871120 4 1 0 1.860358 0.241404 1.439944 5 6 0 -1.203723 0.011530 2.091088 6 1 0 -2.125197 0.017556 1.508178 7 1 0 -1.188991 -0.850295 2.766710 8 1 0 -1.150910 0.909937 2.716006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207050 0.000000 3 O 2.267190 1.372685 0.000000 4 H 2.432740 1.913145 0.972997 0.000000 5 C 2.419696 1.508043 2.376804 3.140927 0.000000 6 H 2.584978 2.141217 3.304170 3.992419 1.090383 7 H 3.135580 2.142540 2.570459 3.500092 1.095182 8 H 3.108373 2.144778 2.713946 3.338114 1.095649 6 7 8 6 H 0.000000 7 H 1.792638 0.000000 8 H 1.790092 1.761373 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0012827 9.4684585 5.2872618 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3893630746 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001280 -0.013300 -0.003914 Rot= 0.999999 0.001395 -0.000290 -0.000452 Ang= 0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.072684201 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002145177 0.010541832 0.000392911 2 6 -0.002461702 -0.017594637 -0.001892551 3 8 -0.002002291 0.016468361 0.008226009 4 1 0.002379747 -0.009368154 -0.006838883 5 6 -0.000039513 -0.000092934 0.000250659 6 1 -0.000024288 0.000027097 -0.000038757 7 1 0.000004037 0.000016614 -0.000043669 8 1 -0.000001167 0.000001822 -0.000055720 ------------------------------------------------------------------- Cartesian Forces: Max 0.017594637 RMS 0.006185533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012824038 RMS 0.003258258 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 8 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.84D-05 DEPred=-7.08D-05 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 3.9744D-01 1.6442D-01 Trust test= 9.67D-01 RLast= 5.48D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00089 0.04168 0.06237 0.06949 0.14233 Eigenvalues --- 0.15912 0.16609 0.17088 0.20533 0.26535 Eigenvalues --- 0.33679 0.34181 0.34688 0.36923 0.45601 Eigenvalues --- 0.55397 1.008511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.83942814D-07 EMin= 8.87255425D-04 Quartic linear search produced a step of -0.02027. Iteration 1 RMS(Cart)= 0.00100327 RMS(Int)= 0.00000123 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000111 Iteration 1 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28099 -0.00032 0.00002 -0.00032 -0.00030 2.28070 R2 2.59400 -0.00010 -0.00012 0.00013 0.00000 2.59400 R3 2.84979 0.00012 0.00001 0.00023 0.00024 2.85003 R4 1.83870 -0.00006 0.00002 -0.00014 -0.00012 1.83858 R5 2.06053 0.00004 0.00000 0.00016 0.00016 2.06068 R6 2.06959 -0.00004 -0.00001 -0.00018 -0.00019 2.06940 R7 2.07048 -0.00003 -0.00000 -0.00007 -0.00007 2.07040 A1 2.14463 -0.00066 0.00005 -0.00092 -0.00087 2.14376 A2 2.19366 0.00096 -0.00009 0.00079 0.00070 2.19436 A3 1.93914 0.00022 -0.00003 0.00008 0.00006 1.93919 A4 1.88640 0.00002 -0.00016 0.00007 -0.00010 1.88631 A5 1.91885 -0.00003 -0.00004 -0.00017 -0.00021 1.91864 A6 1.91571 -0.00000 0.00004 -0.00006 -0.00002 1.91569 A7 1.91832 -0.00003 -0.00002 -0.00023 -0.00025 1.91807 A8 1.92358 0.00002 0.00001 0.00029 0.00030 1.92388 A9 1.91890 -0.00000 -0.00002 -0.00035 -0.00037 1.91853 A10 1.86790 0.00004 0.00004 0.00053 0.00057 1.86847 D1 0.73304 -0.01282 -0.00000 0.00000 -0.00000 0.73304 D2 -2.51776 -0.00787 -0.00062 -0.00037 -0.00098 -2.51875 D3 0.05093 0.00248 -0.00015 0.00086 0.00071 0.05163 D4 2.16963 0.00249 -0.00014 0.00107 0.00093 2.17056 D5 -2.06365 0.00252 -0.00009 0.00155 0.00146 -2.06218 D6 -2.97773 -0.00252 0.00047 0.00137 0.00184 -2.97588 D7 -0.85902 -0.00251 0.00048 0.00158 0.00206 -0.85695 D8 1.19089 -0.00248 0.00054 0.00206 0.00260 1.19349 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000102 0.000300 YES Maximum Displacement 0.001963 0.001800 NO RMS Displacement 0.001003 0.001200 YES Predicted change in Energy=-3.418486D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.053069 -0.025079 -0.037317 2 6 0 -0.012042 -0.042574 1.168752 3 8 0 1.147056 -0.261332 1.870827 4 1 0 1.860455 0.240419 1.439654 5 6 0 -1.203875 0.011466 2.091351 6 1 0 -2.125359 0.016630 1.508293 7 1 0 -1.188252 -0.850012 2.767232 8 1 0 -1.151882 0.910483 2.715393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206894 0.000000 3 O 2.266523 1.372688 0.000000 4 H 2.431770 1.913039 0.972935 0.000000 5 C 2.420107 1.508170 2.376958 3.141218 0.000000 6 H 2.585544 2.141239 3.304148 3.992682 1.090466 7 H 3.136025 2.142560 2.569776 3.499446 1.095082 8 H 3.108067 2.144680 2.715061 3.339262 1.095611 6 7 8 6 H 0.000000 7 H 1.792810 0.000000 8 H 1.789894 1.761633 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0071296 9.4647738 5.2874774 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3933794842 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000375 0.001702 0.000143 Rot= 1.000000 -0.000266 0.000039 0.000101 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.072684565 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001960712 0.010630171 0.000121630 2 6 -0.002317346 -0.017786879 -0.001695996 3 8 -0.002028176 0.016479427 0.008402770 4 1 0.002407444 -0.009337477 -0.006864876 5 6 -0.000034681 0.000015137 0.000047572 6 1 0.000008846 0.000005044 -0.000003770 7 1 0.000000522 -0.000003007 -0.000005830 8 1 0.000002680 -0.000002417 -0.000001501 ------------------------------------------------------------------- Cartesian Forces: Max 0.017786879 RMS 0.006217869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012837638 RMS 0.003260656 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 8 out of 61 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= -3.64D-07 DEPred=-3.42D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 4.58D-03 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00089 0.04166 0.06164 0.06959 0.14424 Eigenvalues --- 0.15641 0.16605 0.17292 0.20244 0.27723 Eigenvalues --- 0.33393 0.34182 0.34767 0.34920 0.45355 Eigenvalues --- 0.55376 0.982371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.64170549D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.68104 1.68104 Iteration 1 RMS(Cart)= 0.00178616 RMS(Int)= 0.00000206 Iteration 2 RMS(Cart)= 0.00000175 RMS(Int)= 0.00000135 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000135 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 2.28070 -0.00003 0.00050 -0.00053 -0.00004 2.28066 R2 2.59400 -0.00003 -0.00001 -0.00005 -0.00006 2.59395 R3 2.85003 0.00004 -0.00040 0.00053 0.00012 2.85015 R4 1.83858 -0.00001 0.00020 -0.00022 -0.00002 1.83856 R5 2.06068 -0.00001 -0.00026 0.00025 -0.00002 2.06067 R6 2.06940 -0.00000 0.00032 -0.00028 0.00004 2.06944 R7 2.07040 -0.00000 0.00012 -0.00017 -0.00005 2.07035 A1 2.14376 -0.00041 0.00146 -0.00146 0.00001 2.14377 A2 2.19436 0.00079 -0.00118 0.00123 0.00005 2.19441 A3 1.93919 0.00014 -0.00009 0.00004 -0.00005 1.93914 A4 1.88631 0.00002 0.00016 -0.00003 0.00013 1.88644 A5 1.91864 -0.00001 0.00035 -0.00044 -0.00009 1.91855 A6 1.91569 -0.00000 0.00004 -0.00022 -0.00018 1.91551 A7 1.91807 -0.00000 0.00042 -0.00026 0.00016 1.91823 A8 1.92388 0.00001 -0.00050 0.00036 -0.00014 1.92374 A9 1.91853 0.00000 0.00063 -0.00040 0.00022 1.91875 A10 1.86847 0.00000 -0.00096 0.00099 0.00004 1.86851 D1 0.73304 -0.01284 0.00000 0.00000 -0.00000 0.73304 D2 -2.51875 -0.00785 0.00165 -0.00161 0.00005 -2.51870 D3 0.05163 0.00253 -0.00119 -0.00220 -0.00339 0.04824 D4 2.17056 0.00253 -0.00156 -0.00218 -0.00374 2.16682 D5 -2.06218 0.00253 -0.00246 -0.00125 -0.00371 -2.06590 D6 -2.97588 -0.00254 -0.00310 -0.00034 -0.00344 -2.97932 D7 -0.85695 -0.00254 -0.00347 -0.00032 -0.00379 -0.86074 D8 1.19349 -0.00254 -0.00437 0.00061 -0.00376 1.18973 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.004589 0.001800 NO RMS Displacement 0.001786 0.001200 NO Predicted change in Energy=-5.722060D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.053066 -0.027508 -0.037314 2 6 0 -0.012024 -0.043087 1.168760 3 8 0 1.147212 -0.259866 1.871165 4 1 0 1.860304 0.241701 1.439301 5 6 0 -1.203898 0.011551 2.091380 6 1 0 -2.125274 0.018621 1.508187 7 1 0 -1.189520 -0.850973 2.765984 8 1 0 -1.150702 0.909560 2.716722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206873 0.000000 3 O 2.266484 1.372659 0.000000 4 H 2.431841 1.913089 0.972922 0.000000 5 C 2.420181 1.508236 2.376947 3.141259 0.000000 6 H 2.585488 2.141225 3.304310 3.992410 1.090457 7 H 3.134980 2.142498 2.571074 3.500778 1.095101 8 H 3.109279 2.144833 2.713472 3.338263 1.095583 6 7 8 6 H 0.000000 7 H 1.792731 0.000000 8 H 1.790005 1.761650 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0073371 9.4645389 5.2874516 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3934804888 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000001 -0.003452 0.000004 Rot= 1.000000 0.000588 -0.000000 -0.000252 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.072684620 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001941198 0.010621918 0.000075648 2 6 -0.002318055 -0.017743959 -0.001622604 3 8 -0.002029117 0.016459265 0.008400886 4 1 0.002414115 -0.009339459 -0.006861107 5 6 -0.000012077 0.000004151 0.000010965 6 1 0.000001059 -0.000001402 -0.000000290 7 1 0.000001008 -0.000000383 -0.000001699 8 1 0.000001869 -0.000000132 -0.000001798 ------------------------------------------------------------------- Cartesian Forces: Max 0.017743959 RMS 0.006208803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012828653 RMS 0.003258359 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 8 out of 61 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= -5.49D-08 DEPred=-5.72D-08 R= 9.60D-01 Trust test= 9.60D-01 RLast= 8.93D-03 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00102 0.04125 0.06148 0.06966 0.14451 Eigenvalues --- 0.15177 0.16614 0.17075 0.20351 0.27891 Eigenvalues --- 0.32821 0.34174 0.34364 0.34796 0.45272 Eigenvalues --- 0.55377 0.971251000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.66572815D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88302 0.09118 0.02580 Iteration 1 RMS(Cart)= 0.00018631 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28066 -0.00000 0.00001 -0.00002 -0.00001 2.28065 R2 2.59395 -0.00001 0.00001 -0.00003 -0.00003 2.59392 R3 2.85015 0.00001 -0.00002 0.00006 0.00004 2.85019 R4 1.83856 0.00000 0.00001 -0.00001 -0.00000 1.83855 R5 2.06067 -0.00000 -0.00000 0.00000 -0.00000 2.06066 R6 2.06944 -0.00000 0.00000 -0.00001 -0.00001 2.06943 R7 2.07035 -0.00000 0.00001 -0.00001 -0.00000 2.07035 A1 2.14377 -0.00040 0.00002 -0.00000 0.00002 2.14379 A2 2.19441 0.00078 -0.00002 0.00002 -0.00000 2.19441 A3 1.93914 0.00015 0.00000 -0.00002 -0.00001 1.93913 A4 1.88644 0.00000 -0.00001 0.00005 0.00004 1.88647 A5 1.91855 -0.00000 0.00002 -0.00002 -0.00001 1.91855 A6 1.91551 -0.00000 0.00002 -0.00001 0.00001 1.91552 A7 1.91823 -0.00000 -0.00001 -0.00003 -0.00004 1.91819 A8 1.92374 0.00000 0.00001 0.00001 0.00002 1.92376 A9 1.91875 0.00000 -0.00002 0.00001 -0.00001 1.91874 A10 1.86851 0.00000 -0.00002 0.00004 0.00002 1.86853 D1 0.73304 -0.01283 0.00000 0.00000 -0.00000 0.73304 D2 -2.51870 -0.00786 0.00002 0.00003 0.00006 -2.51864 D3 0.04824 0.00253 0.00038 0.00002 0.00040 0.04864 D4 2.16682 0.00253 0.00041 0.00001 0.00042 2.16724 D5 -2.06590 0.00253 0.00040 0.00004 0.00043 -2.06546 D6 -2.97932 -0.00252 0.00035 -0.00002 0.00033 -2.97899 D7 -0.86074 -0.00253 0.00039 -0.00003 0.00036 -0.86038 D8 1.18973 -0.00253 0.00037 -0.00001 0.00037 1.19010 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000489 0.001800 YES RMS Displacement 0.000186 0.001200 YES Predicted change in Energy=-3.906150D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2069 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3727 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9729 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0951 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8288 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 125.7306 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 111.1046 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 108.0849 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.925 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.7505 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.9064 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.2219 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.9363 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.0575 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 42.0 -DE/DX = -0.0128 ! ! D2 D(5,2,3,4) -144.3108 -DE/DX = -0.0079 ! ! D3 D(1,2,5,6) 2.764 -DE/DX = 0.0025 ! ! D4 D(1,2,5,7) 124.1497 -DE/DX = 0.0025 ! ! D5 D(1,2,5,8) -118.3671 -DE/DX = 0.0025 ! ! D6 D(3,2,5,6) -170.7025 -DE/DX = -0.0025 ! ! D7 D(3,2,5,7) -49.3168 -DE/DX = -0.0025 ! ! D8 D(3,2,5,8) 68.1664 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01218568 RMS(Int)= 0.01290282 Iteration 2 RMS(Cart)= 0.00046575 RMS(Int)= 0.01289673 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.01289673 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01289673 Iteration 1 RMS(Cart)= 0.00469928 RMS(Int)= 0.00487752 Iteration 2 RMS(Cart)= 0.00179004 RMS(Int)= 0.00541959 Iteration 3 RMS(Cart)= 0.00067777 RMS(Int)= 0.00586455 Iteration 4 RMS(Cart)= 0.00025604 RMS(Int)= 0.00605831 Iteration 5 RMS(Cart)= 0.00009664 RMS(Int)= 0.00613465 Iteration 6 RMS(Cart)= 0.00003647 RMS(Int)= 0.00616389 Iteration 7 RMS(Cart)= 0.00001376 RMS(Int)= 0.00617498 Iteration 8 RMS(Cart)= 0.00000519 RMS(Int)= 0.00617917 Iteration 9 RMS(Cart)= 0.00000196 RMS(Int)= 0.00618076 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00618135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.067641 -0.040041 -0.043744 2 6 0 -0.011197 -0.038403 1.161819 3 8 0 1.146502 -0.282573 1.857748 4 1 0 1.852857 0.262634 1.469628 5 6 0 -1.199186 0.014314 2.089583 6 1 0 -2.123019 0.022188 1.510301 7 1 0 -1.181741 -0.849378 2.762614 8 1 0 -1.143542 0.911259 2.716237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206884 0.000000 3 O 2.269060 1.372663 0.000000 4 H 2.463782 1.913130 0.973049 0.000000 5 C 2.415457 1.508258 2.375740 3.124255 0.000000 6 H 2.577500 2.141239 3.302024 3.983347 1.090457 7 H 3.126003 2.142522 2.561399 3.480972 1.095098 8 H 3.111275 2.144826 2.721496 3.309555 1.095583 6 7 8 6 H 0.000000 7 H 1.792741 0.000000 8 H 1.790001 1.761661 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9548983 9.5013649 5.2943605 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3974608292 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.015839 -0.014280 -0.011157 Rot= 0.999992 0.000301 -0.002373 0.003162 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.070408330 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003543961 0.012474700 0.000325391 2 6 -0.006602714 -0.022906215 -0.002415037 3 8 0.000193995 0.018120585 0.008667111 4 1 0.003200799 -0.009462516 -0.006944611 5 6 -0.000259653 0.001675034 0.000116730 6 1 -0.000084609 0.000122528 0.000049645 7 1 0.000274045 -0.000024438 -0.000128031 8 1 -0.000265823 0.000000323 0.000328801 ------------------------------------------------------------------- Cartesian Forces: Max 0.022906215 RMS 0.007351624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014154277 RMS 0.003685741 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 9 out of 61 All 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 0.04132 0.06148 0.06966 0.14448 Eigenvalues --- 0.15175 0.16612 0.17077 0.20336 0.27869 Eigenvalues --- 0.32799 0.34173 0.34353 0.34795 0.45271 Eigenvalues --- 0.55377 0.971261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.60400775D-04 EMin= 1.02157796D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01256204 RMS(Int)= 0.00012548 Iteration 2 RMS(Cart)= 0.00013819 RMS(Int)= 0.00006193 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006193 Iteration 1 RMS(Cart)= 0.00000749 RMS(Int)= 0.00000775 Iteration 2 RMS(Cart)= 0.00000284 RMS(Int)= 0.00000861 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000932 Iteration 4 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000963 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28068 -0.00051 0.00000 -0.00149 -0.00149 2.27919 R2 2.59396 0.00220 0.00000 0.00574 0.00574 2.59970 R3 2.85019 0.00055 0.00000 0.00073 0.00073 2.85092 R4 1.83880 -0.00021 0.00000 -0.00127 -0.00127 1.83752 R5 2.06067 0.00005 0.00000 0.00014 0.00014 2.06081 R6 2.06943 -0.00005 0.00000 0.00020 0.00020 2.06964 R7 2.07035 0.00017 0.00000 -0.00000 -0.00000 2.07035 A1 2.14795 -0.00202 0.00000 -0.00310 -0.00327 2.14468 A2 2.18665 0.00195 0.00000 0.00539 0.00523 2.19189 A3 1.93763 0.00108 0.00000 0.00234 0.00218 1.93981 A4 1.88635 0.00179 0.00000 0.00867 0.00867 1.89502 A5 1.91855 0.00014 0.00000 0.00148 0.00148 1.92003 A6 1.91552 -0.00058 0.00000 -0.00226 -0.00226 1.91325 A7 1.91819 0.00061 0.00000 0.00059 0.00059 1.91878 A8 1.92376 0.00015 0.00000 -0.00018 -0.00017 1.92358 A9 1.91874 -0.00024 0.00000 0.00112 0.00112 1.91986 A10 1.86853 -0.00009 0.00000 -0.00082 -0.00082 1.86770 D1 0.83776 -0.01415 0.00000 0.00000 0.00000 0.83776 D2 -2.45487 -0.00704 0.00000 0.03226 0.03216 -2.42271 D3 0.02808 0.00349 0.00000 0.00553 0.00557 0.03365 D4 2.14668 0.00339 0.00000 0.00481 0.00485 2.15153 D5 -2.08602 0.00330 0.00000 0.00281 0.00285 -2.08317 D6 -2.95842 -0.00340 0.00000 -0.02670 -0.02674 -2.98516 D7 -0.83982 -0.00349 0.00000 -0.02742 -0.02746 -0.86728 D8 1.21066 -0.00359 0.00000 -0.02942 -0.02946 1.18120 Item Value Threshold Converged? Maximum Force 0.002196 0.000450 NO RMS Force 0.000864 0.000300 NO Maximum Displacement 0.030524 0.001800 NO RMS Displacement 0.012550 0.001200 NO Predicted change in Energy=-8.182046D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.066674 -0.047680 -0.046349 2 6 0 -0.014394 -0.053374 1.158600 3 8 0 1.150431 -0.280022 1.854564 4 1 0 1.850772 0.278787 1.476717 5 6 0 -1.200013 0.013489 2.089104 6 1 0 -2.125763 0.034034 1.513064 7 1 0 -1.190643 -0.852477 2.759543 8 1 0 -1.130683 0.907243 2.718942 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206096 0.000000 3 O 2.269096 1.375700 0.000000 4 H 2.470407 1.921034 0.972375 0.000000 5 C 2.418338 1.508642 2.380282 3.122929 0.000000 6 H 2.584240 2.142700 3.308882 3.984226 1.090531 7 H 3.127944 2.141296 2.574358 3.489356 1.095205 8 H 3.113010 2.145590 2.712974 3.290463 1.095581 6 7 8 6 H 0.000000 7 H 1.792780 0.000000 8 H 1.790760 1.761210 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9491172 9.4722296 5.2844356 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3133330580 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000986 -0.015444 -0.004007 Rot= 0.999998 0.001748 -0.000327 -0.000674 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.070490013 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002307936 0.010806052 -0.000094109 2 6 -0.002941336 -0.017939305 -0.001560751 3 8 -0.002382642 0.015956899 0.009445868 4 1 0.002895455 -0.008835167 -0.007755946 5 6 0.000153084 -0.000009314 -0.000094319 6 1 -0.000001488 0.000013378 0.000009599 7 1 -0.000013560 0.000001517 0.000023759 8 1 -0.000017450 0.000005940 0.000025900 ------------------------------------------------------------------- Cartesian Forces: Max 0.017939305 RMS 0.006295399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013114026 RMS 0.003329838 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 9 out of 61 All 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-05 DEPred=-8.18D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.00D-02 DXNew= 3.9744D-01 1.7998D-01 Trust test= 9.98D-01 RLast= 6.00D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.04127 0.06147 0.06972 0.14450 Eigenvalues --- 0.15252 0.16590 0.17168 0.20339 0.27696 Eigenvalues --- 0.32876 0.34174 0.34379 0.34793 0.45027 Eigenvalues --- 0.55345 0.971341000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.16935738D-07 EMin= 1.02073796D-03 Quartic linear search produced a step of 0.01357. Iteration 1 RMS(Cart)= 0.00124477 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000087 Iteration 1 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27919 0.00005 -0.00002 0.00007 0.00005 2.27924 R2 2.59970 0.00012 0.00008 0.00036 0.00043 2.60013 R3 2.85092 -0.00012 0.00001 -0.00053 -0.00052 2.85040 R4 1.83752 0.00002 -0.00002 0.00006 0.00004 1.83756 R5 2.06081 -0.00000 0.00000 -0.00001 -0.00001 2.06079 R6 2.06964 0.00001 0.00000 0.00001 0.00001 2.06965 R7 2.07035 0.00002 -0.00000 0.00009 0.00009 2.07044 A1 2.14468 -0.00068 -0.00004 -0.00082 -0.00087 2.14381 A2 2.19189 0.00103 0.00007 0.00072 0.00079 2.19268 A3 1.93981 0.00024 0.00003 0.00010 0.00013 1.93994 A4 1.89502 -0.00005 0.00012 -0.00059 -0.00048 1.89454 A5 1.92003 0.00000 0.00002 0.00014 0.00016 1.92019 A6 1.91325 0.00003 -0.00003 0.00032 0.00029 1.91355 A7 1.91878 0.00003 0.00001 -0.00007 -0.00006 1.91872 A8 1.92358 -0.00001 -0.00000 0.00012 0.00012 1.92370 A9 1.91986 -0.00002 0.00002 -0.00033 -0.00032 1.91955 A10 1.86770 -0.00003 -0.00001 -0.00019 -0.00020 1.86750 D1 0.83776 -0.01311 0.00000 0.00000 -0.00000 0.83776 D2 -2.42271 -0.00797 0.00044 0.00006 0.00049 -2.42222 D3 0.03365 0.00257 0.00008 0.00244 0.00252 0.03617 D4 2.15153 0.00258 0.00007 0.00289 0.00296 2.15449 D5 -2.08317 0.00258 0.00004 0.00281 0.00285 -2.08032 D6 -2.98516 -0.00259 -0.00036 0.00252 0.00215 -2.98301 D7 -0.86728 -0.00258 -0.00037 0.00296 0.00259 -0.86469 D8 1.18120 -0.00258 -0.00040 0.00288 0.00248 1.18368 Item Value Threshold Converged? Maximum Force 0.000238 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003218 0.001800 NO RMS Displacement 0.001245 0.001200 NO Predicted change in Energy=-2.272851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.066030 -0.045977 -0.046404 2 6 0 -0.014666 -0.053197 1.158602 3 8 0 1.150357 -0.281193 1.854247 4 1 0 1.850531 0.278142 1.476813 5 6 0 -1.199988 0.013370 2.089061 6 1 0 -2.125926 0.032784 1.513294 7 1 0 -1.189859 -0.851783 2.760546 8 1 0 -1.131385 0.907854 2.718025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206122 0.000000 3 O 2.268789 1.375930 0.000000 4 H 2.469504 1.920938 0.972397 0.000000 5 C 2.418594 1.508368 2.380342 3.122598 0.000000 6 H 2.584963 2.142573 3.308907 3.984186 1.090525 7 H 3.129103 2.141272 2.573629 3.488362 1.095209 8 H 3.112369 2.145339 2.714091 3.290739 1.095629 6 7 8 6 H 0.000000 7 H 1.792852 0.000000 8 H 1.790597 1.761121 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9517904 9.4702622 5.2844674 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3127869224 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000474 0.002354 -0.000031 Rot= 1.000000 -0.000428 0.000051 0.000193 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.070490263 A.U. after 8 cycles NFock= 8 Conv=0.23D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002143099 0.010813871 -0.000024810 2 6 -0.002566754 -0.017961400 -0.001693292 3 8 -0.002486204 0.015981657 0.009483902 4 1 0.002887529 -0.008846131 -0.007745514 5 6 0.000037778 0.000007363 -0.000024736 6 1 -0.000007869 0.000008362 -0.000000825 7 1 -0.000005519 -0.000000416 -0.000001281 8 1 -0.000002059 -0.000003306 0.000006556 ------------------------------------------------------------------- Cartesian Forces: Max 0.017961400 RMS 0.006297244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013096865 RMS 0.003325320 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 9 out of 61 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= -2.50D-07 DEPred=-2.27D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 6.58D-03 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00107 0.04145 0.06147 0.06958 0.14131 Eigenvalues --- 0.14921 0.16536 0.16997 0.20303 0.25434 Eigenvalues --- 0.33112 0.34178 0.34744 0.34882 0.44761 Eigenvalues --- 0.55344 0.971471000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.36055696D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.62389 1.62389 Iteration 1 RMS(Cart)= 0.00225754 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000280 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Iteration 1 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27924 -0.00000 -0.00008 0.00008 -0.00000 2.27924 R2 2.60013 0.00004 -0.00070 0.00081 0.00011 2.60024 R3 2.85040 -0.00003 0.00084 -0.00097 -0.00013 2.85027 R4 1.83756 -0.00000 -0.00007 0.00006 -0.00000 1.83756 R5 2.06079 0.00001 0.00002 -0.00001 0.00001 2.06081 R6 2.06965 -0.00000 -0.00001 0.00007 0.00005 2.06970 R7 2.07044 0.00000 -0.00015 0.00010 -0.00004 2.07040 A1 2.14381 -0.00046 0.00142 -0.00153 -0.00012 2.14369 A2 2.19268 0.00086 -0.00128 0.00135 0.00007 2.19275 A3 1.93994 0.00019 -0.00021 0.00026 0.00005 1.93999 A4 1.89454 -0.00001 0.00077 -0.00087 -0.00010 1.89444 A5 1.92019 0.00000 -0.00027 0.00031 0.00005 1.92024 A6 1.91355 0.00000 -0.00047 0.00028 -0.00019 1.91335 A7 1.91872 0.00001 0.00010 0.00013 0.00023 1.91895 A8 1.92370 -0.00000 -0.00019 -0.00005 -0.00024 1.92346 A9 1.91955 -0.00001 0.00051 -0.00028 0.00023 1.91977 A10 1.86750 -0.00001 0.00033 -0.00041 -0.00008 1.86742 D1 0.83776 -0.01310 0.00000 0.00000 -0.00000 0.83776 D2 -2.42222 -0.00799 -0.00080 0.00084 0.00005 -2.42217 D3 0.03617 0.00258 -0.00409 -0.00012 -0.00422 0.03195 D4 2.15449 0.00258 -0.00480 0.00020 -0.00461 2.14988 D5 -2.08032 0.00258 -0.00463 -0.00006 -0.00469 -2.08501 D6 -2.98301 -0.00259 -0.00350 -0.00077 -0.00426 -2.98727 D7 -0.86469 -0.00259 -0.00421 -0.00045 -0.00465 -0.86934 D8 1.18368 -0.00259 -0.00403 -0.00070 -0.00473 1.17895 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.005653 0.001800 NO RMS Displacement 0.002258 0.001200 NO Predicted change in Energy=-1.292288D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.065963 -0.048969 -0.046299 2 6 0 -0.014665 -0.053844 1.158722 3 8 0 1.150654 -0.279471 1.854760 4 1 0 1.850229 0.279828 1.476169 5 6 0 -1.199981 0.013472 2.089025 6 1 0 -2.125814 0.035315 1.513165 7 1 0 -1.191521 -0.852944 2.758949 8 1 0 -1.129907 0.906612 2.719694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206122 0.000000 3 O 2.268769 1.375988 0.000000 4 H 2.469374 1.920921 0.972395 0.000000 5 C 2.418574 1.508300 2.380374 3.122550 0.000000 6 H 2.584960 2.142553 3.309233 3.983727 1.090532 7 H 3.127727 2.141093 2.575309 3.490121 1.095238 8 H 3.113813 2.145431 2.712169 3.289442 1.095606 6 7 8 6 H 0.000000 7 H 1.792732 0.000000 8 H 1.790727 1.761071 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9520487 9.4701357 5.2844831 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3127092236 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000110 -0.004217 0.000074 Rot= 1.000000 0.000714 0.000009 -0.000303 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.070490387 A.U. after 7 cycles NFock= 7 Conv=0.63D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002114221 0.010804791 -0.000043797 2 6 -0.002476222 -0.017925358 -0.001673591 3 8 -0.002535899 0.015978423 0.009445202 4 1 0.002895545 -0.008857941 -0.007724799 5 6 0.000007131 0.000002162 -0.000001591 6 1 -0.000000536 -0.000000455 -0.000001107 7 1 -0.000001977 -0.000000679 0.000000411 8 1 -0.000002262 -0.000000943 -0.000000727 ------------------------------------------------------------------- Cartesian Forces: Max 0.017925358 RMS 0.006288014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013083514 RMS 0.003321973 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 9 out of 61 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= -1.25D-07 DEPred=-1.29D-07 R= 9.64D-01 Trust test= 9.64D-01 RLast= 1.11D-02 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00113 0.04083 0.06161 0.06957 0.13959 Eigenvalues --- 0.14753 0.16510 0.16947 0.20321 0.25314 Eigenvalues --- 0.33190 0.34175 0.34750 0.34977 0.44753 Eigenvalues --- 0.55396 0.971791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.76508001D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94059 0.07090 -0.01149 Iteration 1 RMS(Cart)= 0.00014671 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 Iteration 1 RMS(Cart)= 0.00000074 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27924 -0.00000 0.00000 -0.00000 -0.00000 2.27924 R2 2.60024 0.00001 -0.00000 0.00002 0.00002 2.60026 R3 2.85027 -0.00000 0.00000 -0.00001 -0.00001 2.85026 R4 1.83756 -0.00000 0.00000 -0.00001 -0.00000 1.83755 R5 2.06081 0.00000 -0.00000 0.00000 0.00000 2.06081 R6 2.06970 0.00000 -0.00000 0.00000 -0.00000 2.06970 R7 2.07040 -0.00000 0.00000 -0.00000 -0.00000 2.07040 A1 2.14369 -0.00044 -0.00000 0.00002 0.00002 2.14371 A2 2.19275 0.00084 0.00000 -0.00003 -0.00002 2.19272 A3 1.93999 0.00017 -0.00000 0.00001 0.00001 1.94000 A4 1.89444 -0.00000 0.00000 -0.00002 -0.00002 1.89442 A5 1.92024 -0.00000 -0.00000 -0.00002 -0.00002 1.92022 A6 1.91335 0.00000 0.00001 0.00002 0.00003 1.91338 A7 1.91895 0.00000 -0.00001 0.00002 0.00001 1.91896 A8 1.92346 -0.00000 0.00002 -0.00002 -0.00000 1.92346 A9 1.91977 -0.00000 -0.00002 -0.00001 -0.00003 1.91975 A10 1.86742 -0.00000 0.00000 0.00000 0.00001 1.86743 D1 0.83776 -0.01308 0.00000 0.00000 -0.00000 0.83776 D2 -2.42217 -0.00800 0.00000 -0.00000 0.00001 -2.42216 D3 0.03195 0.00257 0.00028 0.00001 0.00029 0.03224 D4 2.14988 0.00257 0.00031 -0.00001 0.00030 2.15018 D5 -2.08501 0.00257 0.00031 0.00002 0.00033 -2.08468 D6 -2.98727 -0.00257 0.00028 -0.00001 0.00027 -2.98699 D7 -0.86934 -0.00257 0.00031 -0.00002 0.00028 -0.86906 D8 1.17895 -0.00257 0.00031 0.00000 0.00032 1.17927 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-2.078118D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2061 -DE/DX = 0.0 ! ! R2 R(2,3) 1.376 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9724 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8244 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 125.6351 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 111.1531 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 108.5437 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.0215 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.627 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.9479 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.2061 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.995 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.9953 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 47.9999 -DE/DX = -0.0131 ! ! D2 D(5,2,3,4) -138.7801 -DE/DX = -0.008 ! ! D3 D(1,2,5,6) 1.8307 -DE/DX = 0.0026 ! ! D4 D(1,2,5,7) 123.1791 -DE/DX = 0.0026 ! ! D5 D(1,2,5,8) -119.4623 -DE/DX = 0.0026 ! ! D6 D(3,2,5,6) -171.1579 -DE/DX = -0.0026 ! ! D7 D(3,2,5,7) -49.8095 -DE/DX = -0.0026 ! ! D8 D(3,2,5,8) 67.5491 -DE/DX = -0.0026 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01246624 RMS(Int)= 0.01289496 Iteration 2 RMS(Cart)= 0.00045595 RMS(Int)= 0.01288891 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.01288891 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01288891 Iteration 1 RMS(Cart)= 0.00480254 RMS(Int)= 0.00486765 Iteration 2 RMS(Cart)= 0.00182686 RMS(Int)= 0.00540828 Iteration 3 RMS(Cart)= 0.00069068 RMS(Int)= 0.00585140 Iteration 4 RMS(Cart)= 0.00026053 RMS(Int)= 0.00604404 Iteration 5 RMS(Cart)= 0.00009819 RMS(Int)= 0.00611981 Iteration 6 RMS(Cart)= 0.00003699 RMS(Int)= 0.00614879 Iteration 7 RMS(Cart)= 0.00001393 RMS(Int)= 0.00615976 Iteration 8 RMS(Cart)= 0.00000525 RMS(Int)= 0.00616391 Iteration 9 RMS(Cart)= 0.00000198 RMS(Int)= 0.00616547 Iteration 10 RMS(Cart)= 0.00000074 RMS(Int)= 0.00616606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.081658 -0.061323 -0.053105 2 6 0 -0.013782 -0.048515 1.151053 3 8 0 1.150210 -0.300354 1.840336 4 1 0 1.841351 0.298327 1.509126 5 6 0 -1.194777 0.016286 2.087005 6 1 0 -2.123319 0.038045 1.515514 7 1 0 -1.182344 -0.851070 2.755650 8 1 0 -1.122648 0.908603 2.718607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206137 0.000000 3 O 2.271509 1.376013 0.000000 4 H 2.503572 1.920946 0.972521 0.000000 5 C 2.413530 1.508295 2.379090 3.103476 0.000000 6 H 2.576591 2.142538 3.306964 3.973210 1.090535 7 H 3.118383 2.141112 2.565520 3.466651 1.095238 8 H 3.115575 2.145433 2.720078 3.258922 1.095606 6 7 8 6 H 0.000000 7 H 1.792734 0.000000 8 H 1.790711 1.761075 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8975451 9.5096536 5.2916471 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3181961938 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.016838 -0.013936 -0.012101 Rot= 0.999992 0.000443 -0.002558 0.002915 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.068199596 A.U. after 10 cycles NFock= 10 Conv=0.67D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003827445 0.012426960 0.000192780 2 6 -0.006861796 -0.022908184 -0.002296956 3 8 -0.000219171 0.017201207 0.009282889 4 1 0.003622865 -0.008644723 -0.007571769 5 6 -0.000274648 0.001786084 0.000141255 6 1 -0.000089529 0.000150540 0.000057791 7 1 0.000285136 -0.000022893 -0.000154077 8 1 -0.000290302 0.000011009 0.000348088 ------------------------------------------------------------------- Cartesian Forces: Max 0.022908184 RMS 0.007294922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014094291 RMS 0.003680874 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00113 0.04089 0.06161 0.06956 0.13961 Eigenvalues --- 0.14749 0.16506 0.16950 0.20300 0.25299 Eigenvalues --- 0.33172 0.34174 0.34749 0.34947 0.44746 Eigenvalues --- 0.55395 0.971791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.87977004D-04 EMin= 1.13120402D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01415572 RMS(Int)= 0.00015602 Iteration 2 RMS(Cart)= 0.00016706 RMS(Int)= 0.00007529 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007529 Iteration 1 RMS(Cart)= 0.00000980 RMS(Int)= 0.00000989 Iteration 2 RMS(Cart)= 0.00000371 RMS(Int)= 0.00001099 Iteration 3 RMS(Cart)= 0.00000141 RMS(Int)= 0.00001190 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00001230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27927 -0.00054 0.00000 -0.00148 -0.00148 2.27779 R2 2.60029 0.00217 0.00000 0.00675 0.00675 2.60704 R3 2.85026 0.00062 0.00000 -0.00025 -0.00025 2.85002 R4 1.83780 -0.00017 0.00000 -0.00128 -0.00128 1.83652 R5 2.06081 0.00005 0.00000 0.00025 0.00025 2.06107 R6 2.06970 -0.00007 0.00000 0.00028 0.00028 2.06998 R7 2.07040 0.00019 0.00000 0.00002 0.00002 2.07042 A1 2.14810 -0.00228 0.00000 -0.00413 -0.00434 2.14376 A2 2.18451 0.00211 0.00000 0.00569 0.00550 2.19002 A3 1.93839 0.00126 0.00000 0.00380 0.00360 1.94199 A4 1.89431 0.00176 0.00000 0.00735 0.00735 1.90166 A5 1.92022 0.00015 0.00000 0.00141 0.00141 1.92163 A6 1.91338 -0.00061 0.00000 -0.00179 -0.00179 1.91160 A7 1.91896 0.00065 0.00000 0.00143 0.00142 1.92039 A8 1.92346 0.00016 0.00000 -0.00058 -0.00058 1.92288 A9 1.91975 -0.00027 0.00000 0.00056 0.00055 1.92030 A10 1.86743 -0.00009 0.00000 -0.00110 -0.00110 1.86633 D1 0.94248 -0.01409 0.00000 0.00000 0.00000 0.94248 D2 -2.35853 -0.00683 0.00000 0.03543 0.03530 -2.32323 D3 0.01171 0.00351 0.00000 0.00443 0.00448 0.01619 D4 2.12965 0.00342 0.00000 0.00346 0.00351 2.13315 D5 -2.10521 0.00333 0.00000 0.00190 0.00195 -2.10326 D6 -2.96645 -0.00345 0.00000 -0.03080 -0.03085 -2.99730 D7 -0.84851 -0.00354 0.00000 -0.03178 -0.03183 -0.88034 D8 1.19981 -0.00363 0.00000 -0.03333 -0.03338 1.16643 Item Value Threshold Converged? Maximum Force 0.002170 0.000450 NO RMS Force 0.000914 0.000300 NO Maximum Displacement 0.034044 0.001800 NO RMS Displacement 0.014141 0.001200 NO Predicted change in Energy=-9.608363D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.080205 -0.070322 -0.055184 2 6 0 -0.017038 -0.065023 1.148502 3 8 0 1.155759 -0.297155 1.836921 4 1 0 1.837388 0.316343 1.515238 5 6 0 -1.195257 0.015349 2.086533 6 1 0 -2.125251 0.052146 1.517923 7 1 0 -1.193510 -0.854772 2.751936 8 1 0 -1.108853 0.903433 2.722316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205354 0.000000 3 O 2.271370 1.379587 0.000000 4 H 2.508565 1.928427 0.971842 0.000000 5 C 2.416119 1.508165 2.384794 3.100631 0.000000 6 H 2.582997 2.143539 3.314936 3.971437 1.090669 7 H 3.120053 2.139811 2.582103 3.476676 1.095389 8 H 3.117822 2.146358 2.711789 3.237599 1.095617 6 7 8 6 H 0.000000 7 H 1.792605 0.000000 8 H 1.791178 1.760491 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8955686 9.4751944 5.2810107 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2282703796 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000392 -0.017635 -0.003852 Rot= 0.999997 0.002048 -0.000385 -0.000847 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.068295123 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002424713 0.010582492 -0.000156053 2 6 -0.002563941 -0.017490504 -0.001599287 3 8 -0.003156260 0.014804848 0.009879389 4 1 0.003327891 -0.007911435 -0.008256372 5 6 -0.000124073 -0.000008477 0.000118492 6 1 0.000031109 0.000002050 0.000010325 7 1 0.000020136 0.000006757 -0.000003802 8 1 0.000040425 0.000014269 0.000007308 ------------------------------------------------------------------- Cartesian Forces: Max 0.017490504 RMS 0.006129016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012878286 RMS 0.003269797 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 10 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.55D-05 DEPred=-9.61D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.74D-02 DXNew= 3.9744D-01 2.0205D-01 Trust test= 9.94D-01 RLast= 6.74D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00113 0.04075 0.06155 0.06962 0.13951 Eigenvalues --- 0.14718 0.16522 0.16964 0.20327 0.25393 Eigenvalues --- 0.33070 0.34175 0.34744 0.34812 0.45205 Eigenvalues --- 0.55349 0.971731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.97260018D-07 EMin= 1.13099411D-03 Quartic linear search produced a step of 0.01141. Iteration 1 RMS(Cart)= 0.00160620 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000145 RMS(Int)= 0.00000091 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27779 -0.00002 -0.00002 -0.00001 -0.00003 2.27776 R2 2.60704 -0.00020 0.00008 -0.00038 -0.00030 2.60674 R3 2.85002 0.00011 -0.00000 0.00031 0.00031 2.85033 R4 1.83652 0.00007 -0.00001 0.00010 0.00009 1.83660 R5 2.06107 -0.00003 0.00000 -0.00008 -0.00008 2.06099 R6 2.06998 -0.00001 0.00000 -0.00009 -0.00008 2.06990 R7 2.07042 0.00002 0.00000 0.00008 0.00008 2.07049 A1 2.14376 -0.00071 -0.00005 -0.00072 -0.00077 2.14298 A2 2.19002 0.00115 0.00006 0.00097 0.00103 2.19105 A3 1.94199 0.00016 0.00004 -0.00023 -0.00020 1.94180 A4 1.90166 0.00003 0.00008 0.00006 0.00015 1.90180 A5 1.92163 0.00001 0.00002 0.00013 0.00015 1.92177 A6 1.91160 -0.00002 -0.00002 0.00002 0.00000 1.91160 A7 1.92039 -0.00005 0.00002 -0.00067 -0.00065 1.91973 A8 1.92288 0.00002 -0.00001 0.00043 0.00043 1.92330 A9 1.92030 0.00003 0.00001 0.00001 0.00001 1.92031 A10 1.86633 0.00001 -0.00001 0.00007 0.00006 1.86639 D1 0.94248 -0.01288 0.00000 0.00000 -0.00000 0.94248 D2 -2.32323 -0.00781 0.00040 0.00022 0.00062 -2.32261 D3 0.01619 0.00253 0.00005 0.00304 0.00310 0.01929 D4 2.13315 0.00255 0.00004 0.00368 0.00372 2.13687 D5 -2.10326 0.00252 0.00002 0.00339 0.00341 -2.09985 D6 -2.99730 -0.00254 -0.00035 0.00296 0.00261 -2.99469 D7 -0.88034 -0.00253 -0.00036 0.00359 0.00323 -0.87711 D8 1.16643 -0.00255 -0.00038 0.00330 0.00292 1.16935 Item Value Threshold Converged? Maximum Force 0.000272 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.003864 0.001800 NO RMS Displacement 0.001606 0.001200 NO Predicted change in Energy=-2.919544D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.079342 -0.068277 -0.055513 2 6 0 -0.017280 -0.064797 1.148222 3 8 0 1.155205 -0.298375 1.836363 4 1 0 1.837187 0.315433 1.515879 5 6 0 -1.195452 0.015186 2.086609 6 1 0 -2.125687 0.050512 1.518382 7 1 0 -1.192255 -0.853982 2.753181 8 1 0 -1.109345 0.904300 2.721062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205339 0.000000 3 O 2.270737 1.379426 0.000000 4 H 2.507906 1.928418 0.971889 0.000000 5 C 2.416890 1.508330 2.384645 3.100448 0.000000 6 H 2.584334 2.143757 3.314677 3.971720 1.090627 7 H 3.121645 2.139924 2.580663 3.475049 1.095345 8 H 3.117079 2.146062 2.712436 3.237481 1.095659 6 7 8 6 H 0.000000 7 H 1.792800 0.000000 8 H 1.791186 1.760529 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8997746 9.4723944 5.2811611 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2306097837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000441 0.002833 -0.000247 Rot= 1.000000 -0.000503 0.000074 0.000215 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.068295447 A.U. after 8 cycles NFock= 8 Conv=0.33D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002214158 0.010595918 -0.000159764 2 6 -0.002478539 -0.017468620 -0.001645582 3 8 -0.003014806 0.014794315 0.010064334 4 1 0.003281021 -0.007934612 -0.008263464 5 6 -0.000017589 0.000011681 0.000004226 6 1 -0.000000012 0.000004889 0.000005722 7 1 0.000001982 -0.000002886 -0.000007570 8 1 0.000013785 -0.000000686 0.000002099 ------------------------------------------------------------------- Cartesian Forces: Max 0.017468620 RMS 0.006132107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012861022 RMS 0.003264797 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 10 out of 61 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= -3.23D-07 DEPred=-2.92D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 7.99D-03 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00116 0.04067 0.06110 0.06947 0.13861 Eigenvalues --- 0.14108 0.16531 0.16965 0.20673 0.25393 Eigenvalues --- 0.32686 0.34168 0.34491 0.34763 0.43113 Eigenvalues --- 0.55256 0.973661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.48619216D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.35694 1.35694 Iteration 1 RMS(Cart)= 0.00229143 RMS(Int)= 0.00000305 Iteration 2 RMS(Cart)= 0.00000288 RMS(Int)= 0.00000169 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000169 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27776 0.00001 0.00004 -0.00003 0.00001 2.27777 R2 2.60674 -0.00004 0.00041 -0.00050 -0.00009 2.60665 R3 2.85033 0.00000 -0.00042 0.00046 0.00003 2.85036 R4 1.83660 0.00002 -0.00012 0.00014 0.00002 1.83663 R5 2.06099 -0.00000 0.00011 -0.00013 -0.00002 2.06096 R6 2.06990 -0.00000 0.00011 -0.00006 0.00005 2.06995 R7 2.07049 0.00000 -0.00011 0.00006 -0.00005 2.07045 A1 2.14298 -0.00047 0.00105 -0.00112 -0.00007 2.14291 A2 2.19105 0.00090 -0.00140 0.00153 0.00013 2.19118 A3 1.94180 0.00017 0.00027 -0.00031 -0.00004 1.94176 A4 1.90180 0.00001 -0.00020 0.00025 0.00006 1.90186 A5 1.92177 0.00001 -0.00020 0.00029 0.00009 1.92186 A6 1.91160 -0.00001 -0.00000 -0.00028 -0.00028 1.91132 A7 1.91973 -0.00002 0.00088 -0.00081 0.00007 1.91981 A8 1.92330 0.00000 -0.00058 0.00038 -0.00020 1.92310 A9 1.92031 0.00000 -0.00002 0.00035 0.00034 1.92065 A10 1.86639 0.00001 -0.00008 0.00006 -0.00002 1.86637 D1 0.94248 -0.01286 0.00000 0.00000 -0.00000 0.94248 D2 -2.32261 -0.00784 -0.00085 0.00096 0.00012 -2.32249 D3 0.01929 0.00253 -0.00420 -0.00000 -0.00421 0.01508 D4 2.13687 0.00253 -0.00504 0.00047 -0.00458 2.13229 D5 -2.09985 0.00253 -0.00463 -0.00010 -0.00473 -2.10458 D6 -2.99469 -0.00254 -0.00354 -0.00078 -0.00432 -2.99901 D7 -0.87711 -0.00254 -0.00438 -0.00031 -0.00469 -0.88180 D8 1.16935 -0.00255 -0.00397 -0.00088 -0.00484 1.16451 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.005642 0.001800 NO RMS Displacement 0.002291 0.001200 NO Predicted change in Energy=-1.401743D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.079217 -0.071263 -0.055442 2 6 0 -0.017267 -0.065478 1.148296 3 8 0 1.155388 -0.296656 1.836866 4 1 0 1.836835 0.317193 1.515289 5 6 0 -1.195485 0.015279 2.086589 6 1 0 -2.125588 0.053080 1.518328 7 1 0 -1.193926 -0.855160 2.751549 8 1 0 -1.107707 0.903005 2.722710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205345 0.000000 3 O 2.270657 1.379380 0.000000 4 H 2.507857 1.928422 0.971901 0.000000 5 C 2.416990 1.508348 2.384589 3.100403 0.000000 6 H 2.584540 2.143828 3.314904 3.971216 1.090616 7 H 3.120300 2.139754 2.582218 3.476818 1.095371 8 H 3.118512 2.146112 2.710258 3.235949 1.095634 6 7 8 6 H 0.000000 7 H 1.792688 0.000000 8 H 1.791366 1.760515 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9002429 9.4722970 5.2812402 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2313660886 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000099 -0.004166 0.000024 Rot= 1.000000 0.000706 0.000015 -0.000302 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.068295581 A.U. after 7 cycles NFock= 7 Conv=0.81D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002178155 0.010585146 -0.000169694 2 6 -0.002458776 -0.017414341 -0.001637082 3 8 -0.002994562 0.014782337 0.010058027 4 1 0.003273599 -0.007953648 -0.008245833 5 6 0.000004533 0.000003334 -0.000002803 6 1 -0.000002956 -0.000001416 0.000001502 7 1 -0.000000284 -0.000001141 -0.000001743 8 1 0.000000291 -0.000000270 -0.000002373 ------------------------------------------------------------------- Cartesian Forces: Max 0.017414341 RMS 0.006121761 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012845862 RMS 0.003260994 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 10 out of 61 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= -1.34D-07 DEPred=-1.40D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.12D-02 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00125 0.03985 0.06097 0.06951 0.13747 Eigenvalues --- 0.13990 0.16503 0.16980 0.20835 0.25363 Eigenvalues --- 0.32882 0.34174 0.34747 0.34770 0.42326 Eigenvalues --- 0.55289 0.974241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.66281556D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93675 0.08848 -0.02523 Iteration 1 RMS(Cart)= 0.00018046 RMS(Int)= 0.00000158 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000158 Iteration 1 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27777 0.00001 -0.00000 0.00001 0.00001 2.27778 R2 2.60665 -0.00000 -0.00000 -0.00001 -0.00001 2.60664 R3 2.85036 -0.00000 0.00001 -0.00002 -0.00001 2.85035 R4 1.83663 0.00000 0.00000 0.00000 0.00000 1.83663 R5 2.06096 0.00000 -0.00000 0.00000 0.00000 2.06097 R6 2.06995 -0.00000 -0.00001 0.00000 -0.00000 2.06995 R7 2.07045 -0.00000 0.00000 -0.00000 0.00000 2.07045 A1 2.14291 -0.00045 -0.00001 0.00003 0.00001 2.14293 A2 2.19118 0.00086 0.00002 -0.00003 -0.00001 2.19117 A3 1.94176 0.00017 -0.00000 0.00001 0.00000 1.94176 A4 1.90186 -0.00000 0.00000 -0.00000 -0.00000 1.90186 A5 1.92186 0.00000 -0.00000 0.00003 0.00003 1.92189 A6 1.91132 -0.00000 0.00002 -0.00001 0.00001 1.91133 A7 1.91981 -0.00000 -0.00002 -0.00001 -0.00003 1.91978 A8 1.92310 -0.00000 0.00002 -0.00002 0.00000 1.92311 A9 1.92065 -0.00000 -0.00002 -0.00000 -0.00002 1.92063 A10 1.86637 0.00000 0.00000 0.00001 0.00001 1.86638 D1 0.94248 -0.01285 0.00000 0.00000 -0.00000 0.94248 D2 -2.32249 -0.00785 0.00001 0.00002 0.00004 -2.32245 D3 0.01508 0.00253 0.00034 0.00003 0.00037 0.01545 D4 2.13229 0.00252 0.00038 0.00002 0.00040 2.13269 D5 -2.10458 0.00252 0.00039 0.00002 0.00040 -2.10418 D6 -2.99901 -0.00252 0.00034 -0.00001 0.00033 -2.99868 D7 -0.88180 -0.00252 0.00038 -0.00003 0.00035 -0.88144 D8 1.16451 -0.00252 0.00038 -0.00002 0.00036 1.16487 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000459 0.001800 YES RMS Displacement 0.000180 0.001200 YES Predicted change in Energy=-2.158962D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2053 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3794 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9719 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7798 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 125.5453 -DE/DX = 0.0009 ! ! A3 A(3,2,5) 111.2544 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 108.9684 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.1145 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.5103 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.9969 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.1858 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0451 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.935 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 53.9999 -DE/DX = -0.0128 ! ! D2 D(5,2,3,4) -133.0688 -DE/DX = -0.0078 ! ! D3 D(1,2,5,6) 0.8639 -DE/DX = 0.0025 ! ! D4 D(1,2,5,7) 122.1713 -DE/DX = 0.0025 ! ! D5 D(1,2,5,8) -120.5837 -DE/DX = 0.0025 ! ! D6 D(3,2,5,6) -171.8307 -DE/DX = -0.0025 ! ! D7 D(3,2,5,7) -50.5233 -DE/DX = -0.0025 ! ! D8 D(3,2,5,8) 66.7217 -DE/DX = -0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01275939 RMS(Int)= 0.01289035 Iteration 2 RMS(Cart)= 0.00044525 RMS(Int)= 0.01288434 Iteration 3 RMS(Cart)= 0.00000533 RMS(Int)= 0.01288434 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.01288434 Iteration 1 RMS(Cart)= 0.00491096 RMS(Int)= 0.00486208 Iteration 2 RMS(Cart)= 0.00186636 RMS(Int)= 0.00540189 Iteration 3 RMS(Cart)= 0.00070498 RMS(Int)= 0.00584397 Iteration 4 RMS(Cart)= 0.00026569 RMS(Int)= 0.00603598 Iteration 5 RMS(Cart)= 0.00010004 RMS(Int)= 0.00611143 Iteration 6 RMS(Cart)= 0.00003766 RMS(Int)= 0.00614026 Iteration 7 RMS(Cart)= 0.00001417 RMS(Int)= 0.00615117 Iteration 8 RMS(Cart)= 0.00000533 RMS(Int)= 0.00615529 Iteration 9 RMS(Cart)= 0.00000201 RMS(Int)= 0.00615683 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00615742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.095767 -0.083380 -0.062585 2 6 0 -0.016359 -0.059489 1.139925 3 8 0 1.155195 -0.315656 1.821513 4 1 0 1.826495 0.333076 1.550684 5 6 0 -1.189864 0.018151 2.084359 6 1 0 -2.122971 0.054835 1.520962 7 1 0 -1.183284 -0.852945 2.748425 8 1 0 -1.100412 0.905409 2.720902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205366 0.000000 3 O 2.273474 1.379392 0.000000 4 H 2.543848 1.928455 0.972031 0.000000 5 C 2.411790 1.508343 2.383237 3.079352 0.000000 6 H 2.576098 2.143845 3.312697 3.959366 1.090619 7 H 3.110740 2.139757 2.572223 3.449637 1.095370 8 H 3.120067 2.146086 2.718026 3.203710 1.095634 6 7 8 6 H 0.000000 7 H 1.792691 0.000000 8 H 1.791356 1.760521 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8450860 9.5136660 5.2884416 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2384780049 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.017622 -0.013459 -0.012987 Rot= 0.999993 0.000572 -0.002712 0.002662 Ang= 0.44 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.066072994 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003965557 0.011985135 0.000064555 2 6 -0.006855015 -0.022234089 -0.002071680 3 8 -0.000600873 0.015641415 0.009398131 4 1 0.003880636 -0.007467157 -0.007808919 5 6 -0.000280253 0.001895337 0.000170943 6 1 -0.000089996 0.000177624 0.000066597 7 1 0.000294574 -0.000022344 -0.000183100 8 1 -0.000314630 0.000024079 0.000363474 ------------------------------------------------------------------- Cartesian Forces: Max 0.022234089 RMS 0.006994773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013539091 RMS 0.003553439 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00125 0.03990 0.06096 0.06950 0.13746 Eigenvalues --- 0.13991 0.16500 0.16982 0.20820 0.25347 Eigenvalues --- 0.32866 0.34174 0.34742 0.34759 0.42328 Eigenvalues --- 0.55289 0.974261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.16503310D-04 EMin= 1.24626313D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01526539 RMS(Int)= 0.00018965 Iteration 2 RMS(Cart)= 0.00019435 RMS(Int)= 0.00009318 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009318 Iteration 1 RMS(Cart)= 0.00001301 RMS(Int)= 0.00001284 Iteration 2 RMS(Cart)= 0.00000493 RMS(Int)= 0.00001427 Iteration 3 RMS(Cart)= 0.00000187 RMS(Int)= 0.00001544 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00001596 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27781 -0.00056 0.00000 -0.00130 -0.00130 2.27651 R2 2.60667 0.00205 0.00000 0.00570 0.00570 2.61237 R3 2.85035 0.00067 0.00000 0.00015 0.00015 2.85051 R4 1.83687 -0.00013 0.00000 -0.00100 -0.00100 1.83588 R5 2.06097 0.00005 0.00000 0.00019 0.00019 2.06116 R6 2.06995 -0.00009 0.00000 0.00019 0.00019 2.07014 R7 2.07045 0.00021 0.00000 0.00005 0.00005 2.07050 A1 2.14745 -0.00250 0.00000 -0.00489 -0.00515 2.14230 A2 2.18270 0.00219 0.00000 0.00653 0.00630 2.18899 A3 1.94009 0.00141 0.00000 0.00449 0.00424 1.94433 A4 1.90175 0.00168 0.00000 0.00726 0.00726 1.90901 A5 1.92189 0.00016 0.00000 0.00222 0.00222 1.92411 A6 1.91133 -0.00064 0.00000 -0.00223 -0.00223 1.90910 A7 1.91978 0.00069 0.00000 0.00037 0.00037 1.92015 A8 1.92311 0.00017 0.00000 -0.00046 -0.00046 1.92264 A9 1.92063 -0.00030 0.00000 0.00076 0.00076 1.92138 A10 1.86638 -0.00009 0.00000 -0.00077 -0.00077 1.86560 D1 1.04720 -0.01354 0.00000 0.00000 0.00000 1.04720 D2 -2.25890 -0.00634 0.00000 0.03931 0.03914 -2.21976 D3 -0.00507 0.00344 0.00000 0.00588 0.00595 0.00088 D4 2.11217 0.00335 0.00000 0.00529 0.00535 2.11752 D5 -2.12470 0.00327 0.00000 0.00325 0.00331 -2.12139 D6 -2.97816 -0.00340 0.00000 -0.03308 -0.03315 -3.01130 D7 -0.86092 -0.00349 0.00000 -0.03368 -0.03374 -0.89466 D8 1.18540 -0.00358 0.00000 -0.03572 -0.03578 1.14962 Item Value Threshold Converged? Maximum Force 0.002053 0.000450 NO RMS Force 0.000952 0.000300 NO Maximum Displacement 0.036011 0.001800 NO RMS Displacement 0.015249 0.001200 NO Predicted change in Energy=-1.108808D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.093190 -0.092170 -0.064843 2 6 0 -0.019625 -0.077427 1.137496 3 8 0 1.160923 -0.312309 1.817343 4 1 0 1.820286 0.352132 1.557384 5 6 0 -1.190414 0.016948 2.083906 6 1 0 -2.124970 0.069826 1.524017 7 1 0 -1.195109 -0.856770 2.744698 8 1 0 -1.084867 0.899770 2.724184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204678 0.000000 3 O 2.272419 1.382409 0.000000 4 H 2.547630 1.935485 0.971504 0.000000 5 C 2.415146 1.508424 2.389194 3.074717 0.000000 6 H 2.584347 2.145590 3.321018 3.955484 1.090719 7 H 3.113256 2.138279 2.589847 3.458867 1.095469 8 H 3.121865 2.146446 2.708333 3.178245 1.095661 6 7 8 6 H 0.000000 7 H 1.792564 0.000000 8 H 1.791933 1.760117 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8504334 9.4745692 5.2781709 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1548663011 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000263 -0.017610 -0.004248 Rot= 0.999998 0.001987 -0.000350 -0.000900 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.066182978 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002331184 0.009957291 -0.000122513 2 6 -0.002657569 -0.016225582 -0.001767893 3 8 -0.003155176 0.012988646 0.010131182 4 1 0.003437237 -0.006734241 -0.008361582 5 6 0.000055319 -0.000020465 0.000080018 6 1 0.000045097 0.000020463 -0.000029991 7 1 -0.000019961 0.000011254 0.000034490 8 1 -0.000036131 0.000002633 0.000036288 ------------------------------------------------------------------- Cartesian Forces: Max 0.016225582 RMS 0.005724413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012147279 RMS 0.003083987 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 11 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.10D-04 DEPred=-1.11D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 7.29D-02 DXNew= 3.9744D-01 2.1858D-01 Trust test= 9.92D-01 RLast= 7.29D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00125 0.04016 0.06103 0.06950 0.13788 Eigenvalues --- 0.13995 0.16474 0.17018 0.20790 0.25380 Eigenvalues --- 0.32846 0.34174 0.34710 0.34759 0.42125 Eigenvalues --- 0.55289 0.974061000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.46488194D-07 EMin= 1.24506461D-03 Quartic linear search produced a step of 0.01059. Iteration 1 RMS(Cart)= 0.00108908 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000070 RMS(Int)= 0.00000100 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27651 -0.00014 -0.00001 -0.00014 -0.00015 2.27636 R2 2.61237 0.00005 0.00006 0.00028 0.00034 2.61272 R3 2.85051 0.00004 0.00000 -0.00003 -0.00002 2.85049 R4 1.83588 -0.00004 -0.00001 -0.00007 -0.00008 1.83580 R5 2.06116 -0.00002 0.00000 -0.00003 -0.00002 2.06114 R6 2.07014 0.00001 0.00000 -0.00002 -0.00002 2.07011 R7 2.07050 0.00002 0.00000 0.00007 0.00007 2.07057 A1 2.14230 -0.00067 -0.00005 -0.00076 -0.00082 2.14148 A2 2.18899 0.00103 0.00007 0.00074 0.00081 2.18980 A3 1.94433 0.00021 0.00004 0.00000 0.00004 1.94437 A4 1.90901 -0.00004 0.00008 -0.00049 -0.00041 1.90860 A5 1.92411 -0.00009 0.00002 -0.00055 -0.00052 1.92358 A6 1.90910 0.00006 -0.00002 0.00052 0.00050 1.90959 A7 1.92015 0.00007 0.00000 0.00025 0.00026 1.92040 A8 1.92264 0.00002 -0.00000 0.00025 0.00024 1.92289 A9 1.92138 -0.00001 0.00001 -0.00037 -0.00036 1.92102 A10 1.86560 -0.00005 -0.00001 -0.00007 -0.00008 1.86552 D1 1.04720 -0.01215 0.00000 0.00000 -0.00000 1.04720 D2 -2.21976 -0.00738 0.00041 -0.00010 0.00031 -2.21944 D3 0.00088 0.00237 0.00006 0.00187 0.00193 0.00281 D4 2.11752 0.00238 0.00006 0.00216 0.00222 2.11975 D5 -2.12139 0.00240 0.00004 0.00253 0.00256 -2.11882 D6 -3.01130 -0.00240 -0.00035 0.00210 0.00175 -3.00955 D7 -0.89466 -0.00240 -0.00036 0.00240 0.00204 -0.89262 D8 1.14962 -0.00238 -0.00038 0.00276 0.00238 1.15200 Item Value Threshold Converged? Maximum Force 0.000237 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.002635 0.001800 NO RMS Displacement 0.001089 0.001200 YES Predicted change in Energy=-2.387775D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.092604 -0.090775 -0.064909 2 6 0 -0.019814 -0.077221 1.137413 3 8 0 1.160934 -0.313234 1.816890 4 1 0 1.820143 0.351465 1.557351 5 6 0 -1.190389 0.016835 2.084098 6 1 0 -2.124835 0.068786 1.523962 7 1 0 -1.194590 -0.856218 2.745754 8 1 0 -1.085814 0.900363 2.723625 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204600 0.000000 3 O 2.272007 1.382591 0.000000 4 H 2.546744 1.935345 0.971464 0.000000 5 C 2.415563 1.508412 2.389365 3.074532 0.000000 6 H 2.584556 2.145193 3.320847 3.955234 1.090706 7 H 3.114499 2.138620 2.589617 3.458239 1.095457 8 H 3.121657 2.146648 2.709771 3.179005 1.095697 6 7 8 6 H 0.000000 7 H 1.792697 0.000000 8 H 1.791724 1.760084 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8536606 9.4713684 5.2779628 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1536885100 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000356 0.001926 -0.000049 Rot= 1.000000 -0.000349 0.000020 0.000152 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.066183230 A.U. after 7 cycles NFock= 7 Conv=0.73D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002143278 0.009976101 -0.000207699 2 6 -0.002358589 -0.016263604 -0.001634494 3 8 -0.003255645 0.012981431 0.010202182 4 1 0.003473582 -0.006708347 -0.008366344 5 6 -0.000008661 0.000011755 0.000002477 6 1 0.000003058 0.000007019 -0.000005903 7 1 -0.000001876 0.000001084 0.000000427 8 1 0.000004853 -0.000005438 0.000009354 ------------------------------------------------------------------- Cartesian Forces: Max 0.016263604 RMS 0.005726997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012130978 RMS 0.003079419 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 11 out of 61 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-07 DEPred=-2.39D-07 R= 1.06D+00 Trust test= 1.06D+00 RLast= 5.54D-03 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00126 0.04023 0.06121 0.06936 0.13640 Eigenvalues --- 0.14049 0.16402 0.16870 0.20423 0.25378 Eigenvalues --- 0.32655 0.34174 0.34643 0.34792 0.41898 Eigenvalues --- 0.55290 0.961651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.07931629D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.84374 1.84374 Iteration 1 RMS(Cart)= 0.00221938 RMS(Int)= 0.00000285 Iteration 2 RMS(Cart)= 0.00000269 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000156 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27636 -0.00003 0.00027 -0.00031 -0.00004 2.27632 R2 2.61272 0.00002 -0.00063 0.00069 0.00006 2.61278 R3 2.85049 0.00001 0.00004 -0.00004 0.00001 2.85049 R4 1.83580 0.00000 0.00014 -0.00015 -0.00001 1.83579 R5 2.06114 0.00000 0.00004 -0.00005 -0.00000 2.06113 R6 2.07011 -0.00000 0.00004 0.00001 0.00005 2.07017 R7 2.07057 0.00000 -0.00013 0.00008 -0.00005 2.07052 A1 2.14148 -0.00045 0.00152 -0.00157 -0.00006 2.14142 A2 2.18980 0.00083 -0.00149 0.00153 0.00003 2.18984 A3 1.94437 0.00018 -0.00008 0.00012 0.00004 1.94441 A4 1.90860 -0.00000 0.00076 -0.00081 -0.00005 1.90855 A5 1.92358 -0.00001 0.00097 -0.00103 -0.00006 1.92352 A6 1.90959 0.00000 -0.00091 0.00074 -0.00017 1.90942 A7 1.92040 0.00000 -0.00047 0.00069 0.00022 1.92063 A8 1.92289 0.00000 -0.00045 0.00025 -0.00020 1.92269 A9 1.92102 0.00000 0.00067 -0.00039 0.00028 1.92130 A10 1.86552 -0.00001 0.00015 -0.00021 -0.00006 1.86546 D1 1.04720 -0.01213 0.00000 0.00000 -0.00000 1.04720 D2 -2.21944 -0.00739 -0.00058 0.00068 0.00011 -2.21933 D3 0.00281 0.00238 -0.00356 -0.00047 -0.00403 -0.00122 D4 2.11975 0.00239 -0.00410 -0.00034 -0.00443 2.11531 D5 -2.11882 0.00238 -0.00473 0.00025 -0.00448 -2.12330 D6 -3.00955 -0.00240 -0.00323 -0.00091 -0.00414 -3.01369 D7 -0.89262 -0.00240 -0.00376 -0.00078 -0.00454 -0.89716 D8 1.15200 -0.00240 -0.00439 -0.00020 -0.00459 1.14741 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005321 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-1.251876D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.092559 -0.093591 -0.064733 2 6 0 -0.019775 -0.077880 1.137542 3 8 0 1.161255 -0.311660 1.817366 4 1 0 1.819814 0.353200 1.556606 5 6 0 -1.190389 0.016923 2.084110 6 1 0 -2.124585 0.071287 1.523788 7 1 0 -1.196348 -0.857327 2.744216 8 1 0 -1.084380 0.899049 2.725289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204579 0.000000 3 O 2.271982 1.382623 0.000000 4 H 2.546671 1.935338 0.971460 0.000000 5 C 2.415569 1.508415 2.389425 3.074519 0.000000 6 H 2.584515 2.145149 3.321082 3.954597 1.090705 7 H 3.113171 2.138519 2.591350 3.460206 1.095485 8 H 3.123022 2.146791 2.707954 3.177753 1.095671 6 7 8 6 H 0.000000 7 H 1.792594 0.000000 8 H 1.791876 1.760043 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8539281 9.4710378 5.2779196 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1534239122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000053 -0.003893 0.000070 Rot= 1.000000 0.000658 -0.000001 -0.000284 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.066183350 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002118424 0.009962594 -0.000253868 2 6 -0.002305604 -0.016213414 -0.001569189 3 8 -0.003287785 0.012966714 0.010175606 4 1 0.003478094 -0.006715958 -0.008351738 5 6 -0.000006417 0.000002502 -0.000000524 6 1 0.000000056 -0.000001688 -0.000000638 7 1 0.000001041 0.000000354 0.000000529 8 1 0.000002192 -0.000001104 -0.000000178 ------------------------------------------------------------------- Cartesian Forces: Max 0.016213414 RMS 0.005715109 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012114261 RMS 0.003075191 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 11 out of 61 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= -1.20D-07 DEPred=-1.25D-07 R= 9.56D-01 Trust test= 9.56D-01 RLast= 1.07D-02 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00136 0.03935 0.06136 0.06932 0.13605 Eigenvalues --- 0.14059 0.16344 0.16750 0.20511 0.25423 Eigenvalues --- 0.32647 0.34175 0.34647 0.34812 0.41922 Eigenvalues --- 0.55293 0.956631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.36658471D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.93021 0.07728 -0.00749 Iteration 1 RMS(Cart)= 0.00015740 RMS(Int)= 0.00000149 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000149 Iteration 1 RMS(Cart)= 0.00000065 RMS(Int)= 0.00000064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27632 -0.00000 0.00000 -0.00001 -0.00001 2.27632 R2 2.61278 0.00000 -0.00000 0.00001 0.00000 2.61278 R3 2.85049 0.00000 -0.00000 0.00001 0.00001 2.85050 R4 1.83579 0.00000 -0.00000 0.00001 0.00001 1.83580 R5 2.06113 0.00000 -0.00000 0.00000 0.00000 2.06114 R6 2.07017 -0.00000 -0.00000 0.00000 -0.00000 2.07016 R7 2.07052 -0.00000 0.00000 -0.00000 0.00000 2.07052 A1 2.14142 -0.00043 -0.00000 0.00001 0.00001 2.14143 A2 2.18984 0.00082 0.00000 -0.00001 -0.00001 2.18982 A3 1.94441 0.00017 -0.00000 0.00001 0.00001 1.94442 A4 1.90855 -0.00000 0.00000 -0.00001 -0.00001 1.90854 A5 1.92352 -0.00000 0.00000 0.00000 0.00000 1.92352 A6 1.90942 -0.00000 0.00002 -0.00000 0.00001 1.90944 A7 1.92063 -0.00000 -0.00001 -0.00002 -0.00003 1.92059 A8 1.92269 0.00000 0.00002 0.00000 0.00002 1.92271 A9 1.92130 0.00000 -0.00002 0.00002 0.00000 1.92130 A10 1.86546 0.00000 0.00000 -0.00001 -0.00001 1.86545 D1 1.04720 -0.01211 0.00000 0.00000 -0.00000 1.04720 D2 -2.21933 -0.00740 -0.00001 0.00003 0.00003 -2.21930 D3 -0.00122 0.00238 0.00030 0.00003 0.00032 -0.00089 D4 2.11531 0.00238 0.00033 0.00003 0.00036 2.11567 D5 -2.12330 0.00238 0.00033 0.00001 0.00034 -2.12296 D6 -3.01369 -0.00238 0.00030 -0.00002 0.00029 -3.01341 D7 -0.89716 -0.00238 0.00033 -0.00001 0.00032 -0.89684 D8 1.14741 -0.00238 0.00034 -0.00004 0.00030 1.14771 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.471351D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2046 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3826 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5084 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9715 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.6944 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 125.4683 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 111.4064 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 109.3516 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.2095 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.4018 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.0437 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.1618 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0822 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.8829 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 60.0 -DE/DX = -0.0121 ! ! D2 D(5,2,3,4) -127.1582 -DE/DX = -0.0074 ! ! D3 D(1,2,5,6) -0.0697 -DE/DX = 0.0024 ! ! D4 D(1,2,5,7) 121.1985 -DE/DX = 0.0024 ! ! D5 D(1,2,5,8) -121.6564 -DE/DX = 0.0024 ! ! D6 D(3,2,5,6) -172.6718 -DE/DX = -0.0024 ! ! D7 D(3,2,5,7) -51.4036 -DE/DX = -0.0024 ! ! D8 D(3,2,5,8) 65.7415 -DE/DX = -0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01305699 RMS(Int)= 0.01288964 Iteration 2 RMS(Cart)= 0.00043391 RMS(Int)= 0.01288366 Iteration 3 RMS(Cart)= 0.00000525 RMS(Int)= 0.01288366 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01288366 Iteration 1 RMS(Cart)= 0.00502213 RMS(Int)= 0.00486133 Iteration 2 RMS(Cart)= 0.00190789 RMS(Int)= 0.00540103 Iteration 3 RMS(Cart)= 0.00072051 RMS(Int)= 0.00584297 Iteration 4 RMS(Cart)= 0.00027149 RMS(Int)= 0.00603489 Iteration 5 RMS(Cart)= 0.00010222 RMS(Int)= 0.00611030 Iteration 6 RMS(Cart)= 0.00003847 RMS(Int)= 0.00613911 Iteration 7 RMS(Cart)= 0.00001448 RMS(Int)= 0.00615001 Iteration 8 RMS(Cart)= 0.00000545 RMS(Int)= 0.00615412 Iteration 9 RMS(Cart)= 0.00000205 RMS(Int)= 0.00615567 Iteration 10 RMS(Cart)= 0.00000077 RMS(Int)= 0.00615625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.109730 -0.105588 -0.072127 2 6 0 -0.018859 -0.071208 1.128543 3 8 0 1.161384 -0.328629 1.801189 4 1 0 1.808021 0.366333 1.594106 5 6 0 -1.184415 0.019875 2.081704 6 1 0 -2.121875 0.072083 1.526650 7 1 0 -1.184334 -0.854771 2.741310 8 1 0 -1.077159 0.901904 2.722810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204595 0.000000 3 O 2.274817 1.382639 0.000000 4 H 2.583953 1.935376 0.971594 0.000000 5 C 2.410327 1.508420 2.388078 3.051632 0.000000 6 H 2.576118 2.145157 3.318995 3.941474 1.090707 7 H 3.103462 2.138533 2.581288 3.429484 1.095485 8 H 3.124521 2.146773 2.715635 3.144054 1.095672 6 7 8 6 H 0.000000 7 H 1.792607 0.000000 8 H 1.791879 1.760039 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7992918 9.5133424 5.2848661 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1615843685 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.018211 -0.013067 -0.013777 Rot= 0.999993 0.000728 -0.002844 0.002385 Ang= 0.43 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.064110255 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003947197 0.011160454 -0.000031811 2 6 -0.006596847 -0.020912453 -0.001766297 3 8 -0.000878762 0.013570131 0.008960722 4 1 0.003924969 -0.006035420 -0.007603863 5 6 -0.000274841 0.001997185 0.000203537 6 1 -0.000083706 0.000203412 0.000072969 7 1 0.000300982 -0.000021999 -0.000211801 8 1 -0.000338992 0.000038690 0.000376544 ------------------------------------------------------------------- Cartesian Forces: Max 0.020912453 RMS 0.006466340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012500205 RMS 0.003307861 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 12 out of 61 All 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 0.03939 0.06136 0.06932 0.13604 Eigenvalues --- 0.14060 0.16340 0.16755 0.20485 0.25402 Eigenvalues --- 0.32623 0.34175 0.34633 0.34809 0.41926 Eigenvalues --- 0.55293 0.956631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.46009363D-04 EMin= 1.35841153D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01638835 RMS(Int)= 0.00022441 Iteration 2 RMS(Cart)= 0.00022143 RMS(Int)= 0.00011046 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011046 Iteration 1 RMS(Cart)= 0.00001623 RMS(Int)= 0.00001567 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00001741 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.00001885 Iteration 4 RMS(Cart)= 0.00000089 RMS(Int)= 0.00001948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27635 -0.00058 0.00000 -0.00169 -0.00169 2.27467 R2 2.61281 0.00186 0.00000 0.00593 0.00593 2.61874 R3 2.85050 0.00072 0.00000 0.00051 0.00051 2.85101 R4 1.83605 -0.00008 0.00000 -0.00087 -0.00087 1.83518 R5 2.06114 0.00004 0.00000 0.00016 0.00016 2.06129 R6 2.07017 -0.00011 0.00000 0.00016 0.00016 2.07033 R7 2.07052 0.00022 0.00000 0.00010 0.00010 2.07062 A1 2.14598 -0.00264 0.00000 -0.00592 -0.00623 2.13975 A2 2.18128 0.00219 0.00000 0.00685 0.00658 2.18787 A3 1.94273 0.00151 0.00000 0.00578 0.00549 1.94822 A4 1.90843 0.00156 0.00000 0.00575 0.00575 1.91418 A5 1.92352 0.00016 0.00000 0.00118 0.00118 1.92470 A6 1.90944 -0.00067 0.00000 -0.00158 -0.00158 1.90786 A7 1.92059 0.00073 0.00000 0.00074 0.00074 1.92133 A8 1.92271 0.00018 0.00000 -0.00009 -0.00009 1.92262 A9 1.92130 -0.00033 0.00000 0.00079 0.00079 1.92209 A10 1.86545 -0.00008 0.00000 -0.00112 -0.00112 1.86433 D1 1.15192 -0.01250 0.00000 0.00000 0.00000 1.15192 D2 -2.15576 -0.00558 0.00000 0.04270 0.04250 -2.11326 D3 -0.02141 0.00328 0.00000 0.00633 0.00641 -0.01500 D4 2.09516 0.00318 0.00000 0.00595 0.00603 2.10119 D5 -2.14348 0.00311 0.00000 0.00409 0.00417 -2.13931 D6 -2.99288 -0.00325 0.00000 -0.03595 -0.03602 -3.02891 D7 -0.87632 -0.00335 0.00000 -0.03633 -0.03640 -0.91272 D8 1.16823 -0.00342 0.00000 -0.03819 -0.03827 1.12997 Item Value Threshold Converged? Maximum Force 0.002060 0.000450 NO RMS Force 0.000979 0.000300 NO Maximum Displacement 0.037977 0.001800 NO RMS Displacement 0.016368 0.001200 NO Predicted change in Energy=-1.260271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.106465 -0.114407 -0.073863 2 6 0 -0.021980 -0.090446 1.126632 3 8 0 1.168444 -0.325073 1.796123 4 1 0 1.799617 0.386430 1.599942 5 6 0 -1.184854 0.018413 2.081631 6 1 0 -2.122644 0.088392 1.528932 7 1 0 -1.197998 -0.858680 2.737992 8 1 0 -1.061087 0.895370 2.726798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203703 0.000000 3 O 2.273020 1.385777 0.000000 4 H 2.585654 1.941558 0.971135 0.000000 5 C 2.413860 1.508692 2.395310 3.045411 0.000000 6 H 2.583614 2.146304 3.327703 3.934210 1.090790 7 H 3.106753 2.137682 2.602288 3.439644 1.095571 8 H 3.126445 2.147582 2.706741 3.116481 1.095725 6 7 8 6 H 0.000000 7 H 1.792691 0.000000 8 H 1.792484 1.759421 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8127730 9.4661169 5.2740082 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0768862510 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000729 -0.017857 -0.004217 Rot= 0.999997 0.001976 -0.000428 -0.000996 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.064234488 A.U. after 10 cycles NFock= 10 Conv=0.96D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002080303 0.008959864 -0.000508715 2 6 -0.002153081 -0.014459178 -0.001170158 3 8 -0.003452321 0.010763378 0.009616164 4 1 0.003430090 -0.005283558 -0.007979946 5 6 0.000145171 -0.000005618 0.000041772 6 1 -0.000000821 0.000016689 0.000033247 7 1 -0.000019083 -0.000017204 -0.000019898 8 1 -0.000030258 0.000025628 -0.000012465 ------------------------------------------------------------------- Cartesian Forces: Max 0.014459178 RMS 0.005097246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010932256 RMS 0.002776063 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 12 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.24D-04 DEPred=-1.26D-04 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 7.86D-02 DXNew= 3.9744D-01 2.3582D-01 Trust test= 9.86D-01 RLast= 7.86D-02 DXMaxT set to 2.36D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.03934 0.06141 0.06928 0.13600 Eigenvalues --- 0.14059 0.16367 0.16689 0.20544 0.25446 Eigenvalues --- 0.32688 0.34174 0.34665 0.34807 0.42185 Eigenvalues --- 0.55352 0.956951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.01307268D-07 EMin= 1.35800272D-03 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.00117853 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000078 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000044 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27467 0.00018 -0.00001 0.00021 0.00020 2.27487 R2 2.61874 -0.00016 0.00003 -0.00029 -0.00026 2.61848 R3 2.85101 -0.00004 0.00000 -0.00019 -0.00018 2.85083 R4 1.83518 -0.00003 -0.00000 -0.00002 -0.00003 1.83515 R5 2.06129 -0.00001 0.00000 -0.00003 -0.00003 2.06126 R6 2.07033 0.00000 0.00000 -0.00004 -0.00004 2.07029 R7 2.07062 0.00001 0.00000 0.00005 0.00005 2.07067 A1 2.13975 -0.00052 -0.00003 -0.00045 -0.00048 2.13927 A2 2.18787 0.00093 0.00003 0.00074 0.00078 2.18864 A3 1.94822 0.00009 0.00003 -0.00027 -0.00025 1.94798 A4 1.91418 -0.00001 0.00003 -0.00007 -0.00004 1.91413 A5 1.92470 0.00003 0.00001 0.00024 0.00024 1.92494 A6 1.90786 -0.00000 -0.00001 0.00013 0.00012 1.90798 A7 1.92133 0.00002 0.00000 -0.00015 -0.00015 1.92118 A8 1.92262 -0.00002 -0.00000 -0.00001 -0.00001 1.92260 A9 1.92209 -0.00004 0.00000 -0.00048 -0.00048 1.92161 A10 1.86433 0.00002 -0.00001 0.00028 0.00028 1.86461 D1 1.15192 -0.01093 0.00000 0.00000 -0.00000 1.15192 D2 -2.11326 -0.00664 0.00023 0.00022 0.00045 -2.11281 D3 -0.01500 0.00215 0.00003 0.00216 0.00220 -0.01280 D4 2.10119 0.00214 0.00003 0.00238 0.00241 2.10360 D5 -2.13931 0.00217 0.00002 0.00271 0.00273 -2.13658 D6 -3.02891 -0.00216 -0.00019 0.00203 0.00184 -3.02707 D7 -0.91272 -0.00217 -0.00019 0.00225 0.00206 -0.91067 D8 1.12997 -0.00214 -0.00020 0.00258 0.00238 1.13234 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.002658 0.001800 NO RMS Displacement 0.001179 0.001200 YES Predicted change in Energy=-1.651543D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105897 -0.113000 -0.074230 2 6 0 -0.022154 -0.090284 1.126450 3 8 0 1.167997 -0.325904 1.795796 4 1 0 1.799320 0.385686 1.600492 5 6 0 -1.184752 0.018312 2.081661 6 1 0 -2.122878 0.087249 1.529432 7 1 0 -1.197026 -0.858199 2.738782 8 1 0 -1.061578 0.896140 2.725804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203811 0.000000 3 O 2.272692 1.385641 0.000000 4 H 2.585195 1.941399 0.971119 0.000000 5 C 2.414340 1.508594 2.394919 3.044860 0.000000 6 H 2.584578 2.146382 3.327387 3.934177 1.090774 7 H 3.107881 2.137670 2.601133 3.438174 1.095551 8 H 3.126001 2.147410 2.707271 3.116348 1.095753 6 7 8 6 H 0.000000 7 H 1.792653 0.000000 8 H 1.792196 1.759608 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8142660 9.4660737 5.2744019 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0798855218 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000340 0.001897 -0.000186 Rot= 1.000000 -0.000339 0.000051 0.000153 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.064234671 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001957141 0.008970127 -0.000315903 2 6 -0.002057662 -0.014449265 -0.001409926 3 8 -0.003366183 0.010737592 0.009719003 4 1 0.003446234 -0.005274817 -0.007988097 5 6 0.000048280 0.000012372 -0.000000401 6 1 -0.000011764 0.000009867 0.000005445 7 1 -0.000008852 -0.000006088 -0.000009779 8 1 -0.000007194 0.000000212 -0.000000341 ------------------------------------------------------------------- Cartesian Forces: Max 0.014449265 RMS 0.005099001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010922564 RMS 0.002773062 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 12 out of 61 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= -1.82D-07 DEPred=-1.65D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 5.75D-03 DXMaxT set to 2.36D-01 ITU= 0 1 0 Eigenvalues --- 0.00139 0.03940 0.06053 0.06928 0.13425 Eigenvalues --- 0.13745 0.16342 0.16525 0.20709 0.25070 Eigenvalues --- 0.32674 0.34172 0.34639 0.35234 0.40255 Eigenvalues --- 0.54682 0.958951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.58642220D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.64947 1.64947 Iteration 1 RMS(Cart)= 0.00204419 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000141 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000141 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27487 0.00001 -0.00034 0.00036 0.00002 2.27489 R2 2.61848 -0.00002 0.00042 -0.00048 -0.00005 2.61843 R3 2.85083 -0.00002 0.00030 -0.00036 -0.00006 2.85077 R4 1.83515 -0.00002 0.00005 -0.00008 -0.00003 1.83512 R5 2.06126 0.00001 0.00005 -0.00004 0.00001 2.06128 R6 2.07029 -0.00000 0.00006 -0.00001 0.00005 2.07034 R7 2.07067 -0.00000 -0.00009 0.00004 -0.00005 2.07062 A1 2.13927 -0.00039 0.00080 -0.00084 -0.00004 2.13923 A2 2.18864 0.00075 -0.00128 0.00136 0.00008 2.18872 A3 1.94798 0.00014 0.00040 -0.00043 -0.00002 1.94795 A4 1.91413 0.00001 0.00007 -0.00004 0.00003 1.91416 A5 1.92494 0.00001 -0.00040 0.00047 0.00006 1.92500 A6 1.90798 -0.00000 -0.00020 0.00002 -0.00018 1.90779 A7 1.92118 0.00001 0.00025 -0.00003 0.00022 1.92139 A8 1.92260 -0.00001 0.00002 -0.00031 -0.00029 1.92232 A9 1.92161 -0.00001 0.00079 -0.00064 0.00014 1.92175 A10 1.86461 0.00000 -0.00046 0.00050 0.00005 1.86466 D1 1.15192 -0.01092 0.00000 0.00000 -0.00000 1.15192 D2 -2.11281 -0.00666 -0.00074 0.00090 0.00016 -2.11265 D3 -0.01280 0.00215 -0.00362 -0.00003 -0.00365 -0.01645 D4 2.10360 0.00215 -0.00398 -0.00011 -0.00409 2.09951 D5 -2.13658 0.00215 -0.00450 0.00049 -0.00402 -2.14059 D6 -3.02707 -0.00216 -0.00304 -0.00078 -0.00381 -3.03088 D7 -0.91067 -0.00217 -0.00339 -0.00086 -0.00425 -0.91492 D8 1.13234 -0.00216 -0.00392 -0.00026 -0.00418 1.12817 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.004829 0.001800 NO RMS Displacement 0.002044 0.001200 NO Predicted change in Energy=-1.120451D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.105822 -0.115555 -0.074089 2 6 0 -0.022113 -0.090911 1.126566 3 8 0 1.168229 -0.324486 1.796230 4 1 0 1.798952 0.387312 1.599835 5 6 0 -1.184698 0.018390 2.081665 6 1 0 -2.122640 0.089571 1.529394 7 1 0 -1.198643 -0.859238 2.737304 8 1 0 -1.060232 0.894918 2.727281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203822 0.000000 3 O 2.272653 1.385612 0.000000 4 H 2.585162 1.941380 0.971102 0.000000 5 C 2.414371 1.508563 2.394849 3.044738 0.000000 6 H 2.584722 2.146405 3.327531 3.933509 1.090782 7 H 3.106647 2.137528 2.602626 3.439956 1.095576 8 H 3.127239 2.147518 2.705520 3.115081 1.095725 6 7 8 6 H 0.000000 7 H 1.792500 0.000000 8 H 1.792269 1.759636 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8144571 9.4662665 5.2745116 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0808583969 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000055 -0.003497 0.000036 Rot= 1.000000 0.000591 0.000001 -0.000257 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.064234781 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001934012 0.008955128 -0.000310395 2 6 -0.002023053 -0.014387274 -0.001417881 3 8 -0.003368767 0.010702785 0.009714187 4 1 0.003455267 -0.005271110 -0.007981763 5 6 0.000013177 0.000001876 -0.000002657 6 1 -0.000005928 -0.000000211 0.000000701 7 1 -0.000001934 -0.000000709 -0.000000903 8 1 -0.000002774 -0.000000484 -0.000001288 ------------------------------------------------------------------- Cartesian Forces: Max 0.014387274 RMS 0.005086026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010905389 RMS 0.002768721 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 12 out of 61 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= -1.10D-07 DEPred=-1.12D-07 R= 9.84D-01 Trust test= 9.84D-01 RLast= 9.82D-03 DXMaxT set to 2.36D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00144 0.03901 0.06006 0.06926 0.13324 Eigenvalues --- 0.13684 0.16210 0.16503 0.20884 0.24990 Eigenvalues --- 0.32687 0.34176 0.34607 0.35454 0.40196 Eigenvalues --- 0.54407 0.965811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.92214840D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97954 0.04319 -0.02273 Iteration 1 RMS(Cart)= 0.00006911 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27489 -0.00001 0.00000 -0.00001 -0.00001 2.27489 R2 2.61843 -0.00000 -0.00000 -0.00001 -0.00001 2.61842 R3 2.85077 -0.00000 -0.00000 -0.00001 -0.00001 2.85076 R4 1.83512 -0.00001 -0.00000 -0.00001 -0.00001 1.83511 R5 2.06128 0.00000 -0.00000 0.00001 0.00001 2.06129 R6 2.07034 -0.00000 -0.00000 0.00000 -0.00000 2.07034 R7 2.07062 -0.00000 0.00000 -0.00000 -0.00000 2.07062 A1 2.13923 -0.00038 -0.00001 0.00002 0.00001 2.13924 A2 2.18872 0.00073 0.00002 -0.00003 -0.00001 2.18871 A3 1.94795 0.00015 -0.00001 0.00001 0.00001 1.94796 A4 1.91416 0.00000 -0.00000 0.00002 0.00002 1.91418 A5 1.92500 0.00000 0.00000 0.00001 0.00002 1.92502 A6 1.90779 0.00000 0.00001 0.00001 0.00001 1.90781 A7 1.92139 0.00000 -0.00001 0.00002 0.00001 1.92141 A8 1.92232 -0.00000 0.00001 -0.00003 -0.00002 1.92230 A9 1.92175 -0.00000 -0.00001 -0.00002 -0.00003 1.92172 A10 1.86466 0.00000 0.00001 0.00000 0.00001 1.86467 D1 1.15192 -0.01091 0.00000 0.00000 -0.00000 1.15192 D2 -2.11265 -0.00667 0.00001 -0.00000 0.00001 -2.11264 D3 -0.01645 0.00214 0.00012 0.00001 0.00014 -0.01632 D4 2.09951 0.00214 0.00014 -0.00001 0.00013 2.09964 D5 -2.14059 0.00214 0.00014 0.00001 0.00016 -2.14044 D6 -3.03088 -0.00214 0.00012 0.00000 0.00012 -3.03076 D7 -0.91492 -0.00214 0.00013 -0.00002 0.00012 -0.91480 D8 1.12817 -0.00214 0.00014 0.00000 0.00014 1.12831 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000162 0.001800 YES RMS Displacement 0.000069 0.001200 YES Predicted change in Energy=-2.446759D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3856 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5086 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9711 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5688 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 125.4046 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 111.6096 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 109.6735 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.2947 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.3085 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.0878 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.1407 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.1084 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.837 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 66.0 -DE/DX = -0.0109 ! ! D2 D(5,2,3,4) -121.0457 -DE/DX = -0.0067 ! ! D3 D(1,2,5,6) -0.9427 -DE/DX = 0.0021 ! ! D4 D(1,2,5,7) 120.2931 -DE/DX = 0.0021 ! ! D5 D(1,2,5,8) -122.647 -DE/DX = 0.0021 ! ! D6 D(3,2,5,6) -173.6566 -DE/DX = -0.0021 ! ! D7 D(3,2,5,7) -52.4208 -DE/DX = -0.0021 ! ! D8 D(3,2,5,8) 64.6391 -DE/DX = -0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01335215 RMS(Int)= 0.01289291 Iteration 2 RMS(Cart)= 0.00042227 RMS(Int)= 0.01288696 Iteration 3 RMS(Cart)= 0.00000510 RMS(Int)= 0.01288696 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01288696 Iteration 1 RMS(Cart)= 0.00513389 RMS(Int)= 0.00486541 Iteration 2 RMS(Cart)= 0.00195075 RMS(Int)= 0.00540571 Iteration 3 RMS(Cart)= 0.00073704 RMS(Int)= 0.00584842 Iteration 4 RMS(Cart)= 0.00027788 RMS(Int)= 0.00604080 Iteration 5 RMS(Cart)= 0.00010468 RMS(Int)= 0.00611644 Iteration 6 RMS(Cart)= 0.00003943 RMS(Int)= 0.00614536 Iteration 7 RMS(Cart)= 0.00001485 RMS(Int)= 0.00615631 Iteration 8 RMS(Cart)= 0.00000559 RMS(Int)= 0.00616044 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00616199 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00616258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.123379 -0.127562 -0.081672 2 6 0 -0.021205 -0.083541 1.117015 3 8 0 1.168703 -0.339256 1.779338 4 1 0 1.785745 0.397555 1.639142 5 6 0 -1.178407 0.021449 2.079100 6 1 0 -2.119910 0.089448 1.532500 7 1 0 -1.185338 -0.856366 2.734601 8 1 0 -1.053176 0.898274 2.724161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203839 0.000000 3 O 2.275444 1.385619 0.000000 4 H 2.623299 1.941426 0.971229 0.000000 5 C 2.409196 1.508558 2.393510 3.020135 0.000000 6 H 2.576583 2.146420 3.325611 3.919240 1.090790 7 H 3.096822 2.137533 2.592573 3.405830 1.095577 8 H 3.128828 2.147521 2.713102 3.080172 1.095724 6 7 8 6 H 0.000000 7 H 1.792495 0.000000 8 H 1.792255 1.759642 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7613163 9.5090147 5.2810135 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0902606638 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.018611 -0.012773 -0.014483 Rot= 0.999993 0.000912 -0.002952 0.002083 Ang= 0.43 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.062389351 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003775051 0.009977940 -0.000089474 2 6 -0.006107030 -0.019007745 -0.001381368 3 8 -0.000995903 0.011172719 0.007930931 4 1 0.003710492 -0.004489031 -0.006920453 5 6 -0.000245186 0.002087715 0.000236857 6 1 -0.000073891 0.000226694 0.000078253 7 1 0.000301884 -0.000023593 -0.000240303 8 1 -0.000365418 0.000055300 0.000385557 ------------------------------------------------------------------- Cartesian Forces: Max 0.019007745 RMS 0.005736659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011003850 RMS 0.002952782 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 13 out of 61 All 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 0.03904 0.06006 0.06925 0.13323 Eigenvalues --- 0.13685 0.16213 0.16499 0.20863 0.24973 Eigenvalues --- 0.32671 0.34175 0.34602 0.35437 0.40205 Eigenvalues --- 0.54406 0.965811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.68678251D-04 EMin= 1.44382597D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01698125 RMS(Int)= 0.00024812 Iteration 2 RMS(Cart)= 0.00023862 RMS(Int)= 0.00012380 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012380 Iteration 1 RMS(Cart)= 0.00001773 RMS(Int)= 0.00001677 Iteration 2 RMS(Cart)= 0.00000673 RMS(Int)= 0.00001864 Iteration 3 RMS(Cart)= 0.00000255 RMS(Int)= 0.00002018 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00002086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27493 -0.00060 0.00000 -0.00145 -0.00145 2.27348 R2 2.61844 0.00158 0.00000 0.00453 0.00453 2.62297 R3 2.85076 0.00075 0.00000 0.00008 0.00008 2.85085 R4 1.83536 -0.00005 0.00000 -0.00108 -0.00108 1.83428 R5 2.06129 0.00004 0.00000 0.00044 0.00044 2.06174 R6 2.07034 -0.00013 0.00000 0.00011 0.00011 2.07045 R7 2.07062 0.00023 0.00000 0.00006 0.00006 2.07068 A1 2.14372 -0.00271 0.00000 -0.00609 -0.00644 2.13728 A2 2.18030 0.00212 0.00000 0.00681 0.00650 2.18680 A3 1.94630 0.00156 0.00000 0.00634 0.00601 1.95232 A4 1.91408 0.00141 0.00000 0.00550 0.00550 1.91958 A5 1.92502 0.00015 0.00000 0.00173 0.00173 1.92675 A6 1.90781 -0.00069 0.00000 -0.00130 -0.00130 1.90650 A7 1.92141 0.00077 0.00000 0.00141 0.00141 1.92282 A8 1.92230 0.00019 0.00000 -0.00102 -0.00102 1.92128 A9 1.92172 -0.00036 0.00000 -0.00058 -0.00058 1.92114 A10 1.86467 -0.00008 0.00000 -0.00032 -0.00032 1.86435 D1 1.25663 -0.01100 0.00000 0.00000 0.00001 1.25664 D2 -2.04904 -0.00457 0.00000 0.04540 0.04518 -2.00386 D3 -0.03684 0.00303 0.00000 0.00725 0.00734 -0.02950 D4 2.07912 0.00292 0.00000 0.00624 0.00632 2.08545 D5 -2.16096 0.00287 0.00000 0.00590 0.00599 -2.15497 D6 -3.01023 -0.00302 0.00000 -0.03784 -0.03792 -3.04815 D7 -0.89427 -0.00312 0.00000 -0.03885 -0.03893 -0.93320 D8 1.14884 -0.00318 0.00000 -0.03918 -0.03927 1.10957 Item Value Threshold Converged? Maximum Force 0.002208 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.037980 0.001800 NO RMS Displacement 0.016959 0.001200 NO Predicted change in Energy=-1.373374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.119764 -0.136102 -0.083300 2 6 0 -0.023951 -0.103639 1.115513 3 8 0 1.176112 -0.335141 1.773417 4 1 0 1.775351 0.417607 1.645098 5 6 0 -1.178095 0.019829 2.079145 6 1 0 -2.119916 0.106427 1.535261 7 1 0 -1.199739 -0.860470 2.731083 8 1 0 -1.036966 0.891489 2.727969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203074 0.000000 3 O 2.272952 1.388014 0.000000 4 H 2.624007 1.946700 0.970660 0.000000 5 C 2.412581 1.508602 2.400368 3.011555 0.000000 6 H 2.584409 2.147879 3.333992 3.909219 1.091025 7 H 3.100292 2.136665 2.614912 3.415260 1.095636 8 H 3.130566 2.148603 2.704350 3.050623 1.095756 6 7 8 6 H 0.000000 7 H 1.792095 0.000000 8 H 1.792109 1.759506 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7810463 9.4626072 5.2718636 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0238907395 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000903 -0.017534 -0.004435 Rot= 0.999997 0.001937 -0.000507 -0.001098 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.062526559 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001852679 0.007619368 -0.000446261 2 6 -0.001868845 -0.012083947 -0.001189011 3 8 -0.003199284 0.008066325 0.008659188 4 1 0.003228134 -0.003628353 -0.007180947 5 6 -0.000216235 0.000013646 0.000094126 6 1 0.000123963 -0.000003891 -0.000016088 7 1 0.000026349 0.000014565 0.000036544 8 1 0.000053240 0.000002286 0.000042448 ------------------------------------------------------------------- Cartesian Forces: Max 0.012083947 RMS 0.004272622 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009310341 RMS 0.002365565 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 13 out of 61 All 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-04 DEPred=-1.37D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 3.9744D-01 2.4826D-01 Trust test= 9.99D-01 RLast= 8.28D-02 DXMaxT set to 2.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.03863 0.06000 0.06928 0.13350 Eigenvalues --- 0.13682 0.16216 0.16562 0.20856 0.25066 Eigenvalues --- 0.32657 0.34176 0.34613 0.35315 0.40313 Eigenvalues --- 0.54347 0.966041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.54652720D-07 EMin= 1.44379718D-03 Quartic linear search produced a step of 0.01845. Iteration 1 RMS(Cart)= 0.00075102 RMS(Int)= 0.00000241 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000237 Iteration 1 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000072 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27348 0.00009 -0.00003 0.00006 0.00004 2.27352 R2 2.62297 -0.00001 0.00008 0.00007 0.00016 2.62312 R3 2.85085 0.00011 0.00000 0.00025 0.00025 2.85109 R4 1.83428 0.00013 -0.00002 0.00025 0.00023 1.83451 R5 2.06174 -0.00010 0.00001 -0.00025 -0.00024 2.06150 R6 2.07045 0.00001 0.00000 -0.00001 -0.00001 2.07044 R7 2.07068 0.00003 0.00000 0.00010 0.00010 2.07078 A1 2.13728 -0.00054 -0.00012 -0.00066 -0.00078 2.13650 A2 2.18680 0.00084 0.00012 0.00078 0.00090 2.18769 A3 1.95232 0.00012 0.00011 -0.00012 -0.00001 1.95231 A4 1.91958 -0.00010 0.00010 -0.00079 -0.00068 1.91889 A5 1.92675 -0.00009 0.00003 -0.00039 -0.00036 1.92639 A6 1.90650 0.00002 -0.00002 0.00021 0.00019 1.90669 A7 1.92282 -0.00003 0.00003 -0.00052 -0.00049 1.92233 A8 1.92128 0.00006 -0.00002 0.00059 0.00058 1.92185 A9 1.92114 0.00007 -0.00001 0.00038 0.00037 1.92151 A10 1.86435 -0.00002 -0.00001 -0.00027 -0.00028 1.86407 D1 1.25664 -0.00931 0.00000 0.00000 -0.00000 1.25664 D2 -2.00386 -0.00563 0.00083 0.00015 0.00098 -2.00288 D3 -0.02950 0.00183 0.00014 0.00134 0.00148 -0.02802 D4 2.08545 0.00186 0.00012 0.00196 0.00208 2.08753 D5 -2.15497 0.00183 0.00011 0.00146 0.00157 -2.15339 D6 -3.04815 -0.00186 -0.00070 0.00131 0.00061 -3.04754 D7 -0.93320 -0.00183 -0.00072 0.00193 0.00121 -0.93199 D8 1.10957 -0.00186 -0.00072 0.00143 0.00070 1.11027 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.001629 0.001800 YES RMS Displacement 0.000751 0.001200 YES Predicted change in Energy=-3.826398D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2031 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.388 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5086 -DE/DX = 0.0001 ! ! R4 R(3,4) 0.9707 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.091 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.457 -DE/DX = -0.0005 ! ! A2 A(1,2,5) 125.2943 -DE/DX = 0.0008 ! ! A3 A(3,2,5) 111.8596 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 109.9837 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 110.3949 -DE/DX = -0.0001 ! ! A6 A(2,5,7) 109.2346 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.1693 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.081 -DE/DX = 0.0001 ! ! A9 A(6,5,8) 110.0732 -DE/DX = 0.0001 ! ! A10 A(7,5,8) 106.8192 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 72.0002 -DE/DX = -0.0093 ! ! D2 D(5,2,3,4) -114.8125 -DE/DX = -0.0056 ! ! D3 D(1,2,5,6) -1.6902 -DE/DX = 0.0018 ! ! D4 D(1,2,5,7) 119.4874 -DE/DX = 0.0019 ! ! D5 D(1,2,5,8) -123.4706 -DE/DX = 0.0018 ! ! D6 D(3,2,5,6) -174.646 -DE/DX = -0.0019 ! ! D7 D(3,2,5,7) -53.4684 -DE/DX = -0.0018 ! ! D8 D(3,2,5,8) 63.5736 -DE/DX = -0.0019 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01363625 RMS(Int)= 0.01289885 Iteration 2 RMS(Cart)= 0.00041070 RMS(Int)= 0.01289293 Iteration 3 RMS(Cart)= 0.00000490 RMS(Int)= 0.01289293 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01289293 Iteration 1 RMS(Cart)= 0.00524261 RMS(Int)= 0.00487298 Iteration 2 RMS(Cart)= 0.00199337 RMS(Int)= 0.00541439 Iteration 3 RMS(Cart)= 0.00075390 RMS(Int)= 0.00585853 Iteration 4 RMS(Cart)= 0.00028456 RMS(Int)= 0.00605180 Iteration 5 RMS(Cart)= 0.00010733 RMS(Int)= 0.00612789 Iteration 6 RMS(Cart)= 0.00004047 RMS(Int)= 0.00615701 Iteration 7 RMS(Cart)= 0.00001526 RMS(Int)= 0.00616805 Iteration 8 RMS(Cart)= 0.00000575 RMS(Int)= 0.00617222 Iteration 9 RMS(Cart)= 0.00000217 RMS(Int)= 0.00617379 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00617438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.136723 -0.147228 -0.091295 2 6 0 -0.023306 -0.095735 1.105354 3 8 0 1.176791 -0.348276 1.755609 4 1 0 1.760111 0.424757 1.686075 5 6 0 -1.171765 0.022855 2.076570 6 1 0 -2.117216 0.104871 1.538558 7 1 0 -1.184887 -0.856883 2.729488 8 1 0 -1.029971 0.895639 2.723826 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203114 0.000000 3 O 2.275257 1.388107 0.000000 4 H 2.661614 1.946465 0.970916 0.000000 5 C 2.408294 1.508736 2.399264 2.984948 0.000000 6 H 2.577271 2.147642 3.332107 3.893297 1.090899 7 H 3.091775 2.136920 2.604734 3.377029 1.095634 8 H 3.132151 2.148406 2.711930 3.013838 1.095809 6 7 8 6 H 0.000000 7 H 1.792352 0.000000 8 H 1.792283 1.759365 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7321803 9.5021460 5.2772712 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0299871556 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.018380 -0.011303 -0.015233 Rot= 0.999993 0.000867 -0.002974 0.001865 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.060976337 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003489191 0.008496128 -0.000136030 2 6 -0.005471743 -0.016655279 -0.000946422 3 8 -0.000891326 0.008644663 0.006370357 4 1 0.003231670 -0.002952433 -0.005789558 5 6 -0.000255518 0.002170905 0.000300259 6 1 -0.000032905 0.000250089 0.000075712 7 1 0.000304831 -0.000025528 -0.000269223 8 1 -0.000374200 0.000071455 0.000394905 ------------------------------------------------------------------- Cartesian Forces: Max 0.016655279 RMS 0.004859705 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009126280 RMS 0.002513420 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 14 out of 61 All 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 0.03866 0.06001 0.06929 0.13348 Eigenvalues --- 0.13683 0.16219 0.16560 0.20837 0.25048 Eigenvalues --- 0.32641 0.34175 0.34608 0.35302 0.40323 Eigenvalues --- 0.54346 0.966041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95045705D-04 EMin= 1.44425802D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01880857 RMS(Int)= 0.00029063 Iteration 2 RMS(Cart)= 0.00028089 RMS(Int)= 0.00013888 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013888 Iteration 1 RMS(Cart)= 0.00002039 RMS(Int)= 0.00001893 Iteration 2 RMS(Cart)= 0.00000775 RMS(Int)= 0.00002104 Iteration 3 RMS(Cart)= 0.00000295 RMS(Int)= 0.00002278 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002354 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002385 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27356 -0.00056 0.00000 -0.00124 -0.00124 2.27231 R2 2.62314 0.00126 0.00000 0.00379 0.00379 2.62693 R3 2.85110 0.00079 0.00000 0.00060 0.00060 2.85170 R4 1.83477 0.00001 0.00000 -0.00068 -0.00068 1.83409 R5 2.06150 0.00001 0.00000 0.00012 0.00012 2.06162 R6 2.07045 -0.00014 0.00000 0.00012 0.00012 2.07056 R7 2.07078 0.00024 0.00000 0.00014 0.00014 2.07091 A1 2.14081 -0.00272 0.00000 -0.00668 -0.00707 2.13374 A2 2.17959 0.00201 0.00000 0.00702 0.00667 2.18626 A3 1.95072 0.00156 0.00000 0.00690 0.00654 1.95726 A4 1.91880 0.00120 0.00000 0.00382 0.00382 1.92261 A5 1.92639 0.00012 0.00000 0.00099 0.00099 1.92739 A6 1.90669 -0.00071 0.00000 -0.00113 -0.00113 1.90557 A7 1.92233 0.00079 0.00000 0.00118 0.00118 1.92351 A8 1.92185 0.00022 0.00000 -0.00059 -0.00059 1.92126 A9 1.92151 -0.00036 0.00000 -0.00009 -0.00009 1.92142 A10 1.86407 -0.00006 0.00000 -0.00043 -0.00043 1.86364 D1 1.36135 -0.00913 0.00000 0.00000 0.00000 1.36136 D2 -1.93918 -0.00334 0.00000 0.04812 0.04787 -1.89131 D3 -0.04856 0.00271 0.00000 0.00552 0.00561 -0.04295 D4 2.06700 0.00259 0.00000 0.00469 0.00478 2.07178 D5 -2.17393 0.00256 0.00000 0.00419 0.00428 -2.16965 D6 -3.02700 -0.00272 0.00000 -0.04239 -0.04248 -3.06948 D7 -0.91144 -0.00283 0.00000 -0.04322 -0.04331 -0.95475 D8 1.13082 -0.00286 0.00000 -0.04372 -0.04381 1.08700 Item Value Threshold Converged? Maximum Force 0.002322 0.000450 NO RMS Force 0.001005 0.000300 NO Maximum Displacement 0.040416 0.001800 NO RMS Displacement 0.018785 0.001200 NO Predicted change in Energy=-1.505955D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.132474 -0.156964 -0.092724 2 6 0 -0.025806 -0.117057 1.104326 3 8 0 1.184788 -0.342899 1.749209 4 1 0 1.746951 0.446144 1.691190 5 6 0 -1.171305 0.020996 2.076962 6 1 0 -2.115822 0.124084 1.540813 7 1 0 -1.201260 -0.861643 2.725498 8 1 0 -1.012040 0.887340 2.728910 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202455 0.000000 3 O 2.272106 1.390113 0.000000 4 H 2.660512 1.950454 0.970558 0.000000 5 C 2.412131 1.509055 2.406452 2.974187 0.000000 6 H 2.584782 2.148683 3.339989 3.879091 1.090961 7 H 3.095360 2.136422 2.629726 3.387041 1.095695 8 H 3.134617 2.149592 2.701732 2.980528 1.095881 6 7 8 6 H 0.000000 7 H 1.792083 0.000000 8 H 1.792336 1.759192 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7573035 9.4527375 5.2684194 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9678826010 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001191 -0.019167 -0.004494 Rot= 0.999996 0.002214 -0.000550 -0.001358 Ang= 0.30 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.061128177 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001429267 0.006007311 -0.000360832 2 6 -0.001366365 -0.009416086 -0.000901306 3 8 -0.002738727 0.005621135 0.007018997 4 1 0.002641254 -0.002273856 -0.005839899 5 6 -0.000005563 0.000048301 0.000079496 6 1 0.000030271 0.000007012 -0.000005419 7 1 0.000004538 0.000003520 -0.000001211 8 1 0.000005324 0.000002664 0.000010174 ------------------------------------------------------------------- Cartesian Forces: Max 0.009416086 RMS 0.003318055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007307967 RMS 0.001857319 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 14 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-04 DEPred=-1.51D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.02D-02 DXNew= 4.1753D-01 2.7061D-01 Trust test= 1.01D+00 RLast= 9.02D-02 DXMaxT set to 2.71D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.03784 0.06000 0.06927 0.13354 Eigenvalues --- 0.13681 0.16201 0.16584 0.20859 0.25128 Eigenvalues --- 0.32647 0.34175 0.34615 0.35294 0.40447 Eigenvalues --- 0.54342 0.966091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80145401D-07 EMin= 1.44641375D-03 Quartic linear search produced a step of 0.02829. Iteration 1 RMS(Cart)= 0.00076552 RMS(Int)= 0.00000414 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000410 Iteration 1 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27231 0.00003 -0.00004 0.00005 0.00002 2.27233 R2 2.62693 -0.00008 0.00011 -0.00014 -0.00003 2.62690 R3 2.85170 0.00003 0.00002 0.00000 0.00002 2.85172 R4 1.83409 0.00003 -0.00002 0.00008 0.00006 1.83415 R5 2.06162 -0.00002 0.00000 -0.00003 -0.00003 2.06159 R6 2.07056 -0.00000 0.00000 -0.00004 -0.00004 2.07053 R7 2.07091 0.00001 0.00000 0.00002 0.00003 2.07094 A1 2.13374 -0.00038 -0.00020 -0.00036 -0.00057 2.13318 A2 2.18626 0.00062 0.00019 0.00056 0.00074 2.18699 A3 1.95726 0.00007 0.00018 -0.00018 -0.00001 1.95725 A4 1.92261 -0.00010 0.00011 -0.00072 -0.00061 1.92200 A5 1.92739 -0.00003 0.00003 -0.00005 -0.00002 1.92736 A6 1.90557 0.00000 -0.00003 0.00021 0.00018 1.90575 A7 1.92351 0.00000 0.00003 -0.00029 -0.00025 1.92325 A8 1.92126 0.00002 -0.00002 0.00017 0.00016 1.92142 A9 1.92142 0.00001 -0.00000 -0.00009 -0.00009 1.92133 A10 1.86364 -0.00000 -0.00001 0.00005 0.00003 1.86367 D1 1.36136 -0.00731 0.00000 0.00000 0.00000 1.36136 D2 -1.89131 -0.00440 0.00135 0.00027 0.00162 -1.88969 D3 -0.04295 0.00146 0.00016 0.00163 0.00179 -0.04116 D4 2.07178 0.00146 0.00014 0.00195 0.00209 2.07387 D5 -2.16965 0.00146 0.00012 0.00196 0.00209 -2.16756 D6 -3.06948 -0.00147 -0.00120 0.00141 0.00021 -3.06927 D7 -0.95475 -0.00147 -0.00123 0.00174 0.00051 -0.95424 D8 1.08700 -0.00147 -0.00124 0.00175 0.00051 1.08751 Item Value Threshold Converged? Maximum Force 0.000178 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.001785 0.001800 YES RMS Displacement 0.000765 0.001200 YES Predicted change in Energy=-2.607305D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2025 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3901 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.5091 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9706 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2546 -DE/DX = -0.0004 ! ! A2 A(1,2,5) 125.2633 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 112.1427 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 110.1577 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 110.4311 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.181 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.2088 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.0802 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0894 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7786 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 78.0001 -DE/DX = -0.0073 ! ! D2 D(5,2,3,4) -108.364 -DE/DX = -0.0044 ! ! D3 D(1,2,5,6) -2.4607 -DE/DX = 0.0015 ! ! D4 D(1,2,5,7) 118.7043 -DE/DX = 0.0015 ! ! D5 D(1,2,5,8) -124.3117 -DE/DX = 0.0015 ! ! D6 D(3,2,5,6) -175.8682 -DE/DX = -0.0015 ! ! D7 D(3,2,5,7) -54.7032 -DE/DX = -0.0015 ! ! D8 D(3,2,5,8) 62.2808 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01390844 RMS(Int)= 0.01290884 Iteration 2 RMS(Cart)= 0.00039963 RMS(Int)= 0.01290294 Iteration 3 RMS(Cart)= 0.00000465 RMS(Int)= 0.01290294 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01290294 Iteration 1 RMS(Cart)= 0.00534870 RMS(Int)= 0.00488491 Iteration 2 RMS(Cart)= 0.00203618 RMS(Int)= 0.00542806 Iteration 3 RMS(Cart)= 0.00077134 RMS(Int)= 0.00587446 Iteration 4 RMS(Cart)= 0.00029166 RMS(Int)= 0.00606910 Iteration 5 RMS(Cart)= 0.00011021 RMS(Int)= 0.00614588 Iteration 6 RMS(Cart)= 0.00004163 RMS(Int)= 0.00617532 Iteration 7 RMS(Cart)= 0.00001573 RMS(Int)= 0.00618650 Iteration 8 RMS(Cart)= 0.00000594 RMS(Int)= 0.00619074 Iteration 9 RMS(Cart)= 0.00000224 RMS(Int)= 0.00619234 Iteration 10 RMS(Cart)= 0.00000085 RMS(Int)= 0.00619294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.149460 -0.168070 -0.100792 2 6 0 -0.025128 -0.108653 1.093772 3 8 0 1.185879 -0.353634 1.730826 4 1 0 1.730255 0.450083 1.733613 5 6 0 -1.164581 0.024165 2.074229 6 1 0 -2.113323 0.121618 1.544549 7 1 0 -1.185220 -0.857753 2.724079 8 1 0 -1.005388 0.892243 2.723909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202486 0.000000 3 O 2.274289 1.390105 0.000000 4 H 2.698237 1.950116 0.970729 0.000000 5 C 2.407932 1.509068 2.405269 2.945759 0.000000 6 H 2.578337 2.148670 3.338457 3.862218 1.090949 7 H 3.086804 2.136554 2.619695 3.345363 1.095678 8 H 3.136209 2.149430 2.709257 2.942777 1.095895 6 7 8 6 H 0.000000 7 H 1.792158 0.000000 8 H 1.792281 1.759212 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7110184 9.4932073 5.2733562 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9786341359 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.018461 -0.010919 -0.015787 Rot= 0.999994 0.001050 -0.003051 0.001531 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059934082 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.003060729 0.006748051 -0.000087744 2 6 -0.004633129 -0.013898128 -0.000464466 3 8 -0.000618741 0.006254046 0.004284654 4 1 0.002491921 -0.001648085 -0.004236994 5 6 -0.000164092 0.002225338 0.000324223 6 1 -0.000022124 0.000261623 0.000075871 7 1 0.000290619 -0.000032079 -0.000291083 8 1 -0.000405183 0.000089234 0.000395538 ------------------------------------------------------------------- Cartesian Forces: Max 0.013898128 RMS 0.003873744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006912670 RMS 0.002005546 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.03784 0.06000 0.06926 0.13353 Eigenvalues --- 0.13682 0.16203 0.16583 0.20841 0.25111 Eigenvalues --- 0.32633 0.34175 0.34610 0.35283 0.40457 Eigenvalues --- 0.54341 0.966091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11206828D-04 EMin= 1.44681860D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01883467 RMS(Int)= 0.00031057 Iteration 2 RMS(Cart)= 0.00028962 RMS(Int)= 0.00015222 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015222 Iteration 1 RMS(Cart)= 0.00002197 RMS(Int)= 0.00002004 Iteration 2 RMS(Cart)= 0.00000836 RMS(Int)= 0.00002228 Iteration 3 RMS(Cart)= 0.00000318 RMS(Int)= 0.00002413 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00002494 Iteration 5 RMS(Cart)= 0.00000046 RMS(Int)= 0.00002527 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27237 -0.00056 0.00000 -0.00107 -0.00107 2.27130 R2 2.62692 0.00084 0.00000 0.00261 0.00261 2.62953 R3 2.85173 0.00078 0.00000 0.00079 0.00079 2.85252 R4 1.83441 0.00002 0.00000 -0.00050 -0.00050 1.83391 R5 2.06159 0.00001 0.00000 0.00007 0.00007 2.06167 R6 2.07053 -0.00015 0.00000 0.00005 0.00005 2.07058 R7 2.07094 0.00025 0.00000 0.00018 0.00018 2.07112 A1 2.13723 -0.00264 0.00000 -0.00691 -0.00733 2.12990 A2 2.17938 0.00182 0.00000 0.00689 0.00650 2.18589 A3 1.95579 0.00150 0.00000 0.00722 0.00681 1.96260 A4 1.92191 0.00100 0.00000 0.00237 0.00237 1.92428 A5 1.92736 0.00009 0.00000 0.00066 0.00066 1.92802 A6 1.90575 -0.00071 0.00000 -0.00073 -0.00073 1.90502 A7 1.92325 0.00084 0.00000 0.00120 0.00120 1.92445 A8 1.92142 0.00022 0.00000 -0.00053 -0.00053 1.92089 A9 1.92133 -0.00039 0.00000 -0.00047 -0.00047 1.92086 A10 1.86367 -0.00006 0.00000 -0.00016 -0.00016 1.86351 D1 1.46607 -0.00691 0.00000 0.00000 0.00000 1.46608 D2 -1.82581 -0.00197 0.00000 0.05056 0.05030 -1.77551 D3 -0.06172 0.00231 0.00000 0.00786 0.00796 -0.05376 D4 2.05331 0.00218 0.00000 0.00714 0.00724 2.06055 D5 -2.18812 0.00218 0.00000 0.00721 0.00731 -2.18081 D6 -3.04870 -0.00232 0.00000 -0.04275 -0.04284 -3.09154 D7 -0.93367 -0.00245 0.00000 -0.04346 -0.04356 -0.97723 D8 1.10808 -0.00245 0.00000 -0.04339 -0.04349 1.06459 Item Value Threshold Converged? Maximum Force 0.002350 0.000450 NO RMS Force 0.000995 0.000300 NO Maximum Displacement 0.041155 0.001800 NO RMS Displacement 0.018807 0.001200 NO Predicted change in Energy=-1.583084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.144877 -0.176288 -0.102206 2 6 0 -0.027279 -0.130431 1.093068 3 8 0 1.193964 -0.348182 1.723451 4 1 0 1.714771 0.470551 1.738860 5 6 0 -1.163646 0.022049 2.074886 6 1 0 -2.110885 0.140374 1.546691 7 1 0 -1.201515 -0.862096 2.720970 8 1 0 -0.987500 0.884025 2.728465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201920 0.000000 3 O 2.270478 1.391486 0.000000 4 H 2.695592 1.952681 0.970464 0.000000 5 C 2.411837 1.509486 2.412240 2.932465 0.000000 6 H 2.585406 2.149540 3.345438 3.844683 1.090987 7 H 3.091462 2.136406 2.645274 3.353388 1.095705 8 H 3.137990 2.150737 2.699476 2.907326 1.095991 6 7 8 6 H 0.000000 7 H 1.791878 0.000000 8 H 1.792094 1.759204 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7414979 9.4443701 5.2658542 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9305834457 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001263 -0.017119 -0.004645 Rot= 0.999997 0.001898 -0.000616 -0.001371 Ang= 0.28 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.060093629 A.U. after 11 cycles NFock= 11 Conv=0.63D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000949005 0.004137531 -0.000263334 2 6 -0.000818496 -0.006390184 -0.000614097 3 8 -0.002049184 0.003300828 0.004936949 4 1 0.001881293 -0.001108758 -0.004125887 5 6 0.000040553 0.000052892 0.000055490 6 1 0.000014316 0.000006512 -0.000005111 7 1 -0.000008106 0.000001170 0.000001731 8 1 -0.000009381 0.000000009 0.000014259 ------------------------------------------------------------------- Cartesian Forces: Max 0.006390184 RMS 0.002247577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005016347 RMS 0.001275845 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 15 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.60D-04 DEPred=-1.58D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 4.5511D-01 2.7631D-01 Trust test= 1.01D+00 RLast= 9.21D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.03710 0.05999 0.06923 0.13360 Eigenvalues --- 0.13680 0.16190 0.16590 0.20868 0.25202 Eigenvalues --- 0.32652 0.34175 0.34615 0.35296 0.40568 Eigenvalues --- 0.54349 0.966091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.63875493D-07 EMin= 1.44785619D-03 Quartic linear search produced a step of 0.02602. Iteration 1 RMS(Cart)= 0.00068806 RMS(Int)= 0.00000410 Iteration 2 RMS(Cart)= 0.00000036 RMS(Int)= 0.00000408 Iteration 1 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27130 0.00001 -0.00003 0.00005 0.00002 2.27132 R2 2.62953 -0.00012 0.00007 -0.00027 -0.00020 2.62933 R3 2.85252 0.00002 0.00002 0.00002 0.00004 2.85255 R4 1.83391 0.00001 -0.00001 0.00005 0.00003 1.83394 R5 2.06167 -0.00001 0.00000 -0.00000 -0.00000 2.06167 R6 2.07058 0.00000 0.00000 -0.00000 0.00000 2.07058 R7 2.07112 0.00001 0.00000 -0.00000 0.00000 2.07113 A1 2.12990 -0.00023 -0.00019 -0.00011 -0.00031 2.12959 A2 2.18589 0.00039 0.00017 0.00030 0.00046 2.18634 A3 1.96260 0.00002 0.00018 -0.00017 -0.00001 1.96259 A4 1.92428 -0.00009 0.00006 -0.00060 -0.00054 1.92375 A5 1.92802 -0.00002 0.00002 -0.00008 -0.00007 1.92796 A6 1.90502 0.00001 -0.00002 0.00020 0.00018 1.90520 A7 1.92445 0.00002 0.00003 -0.00002 0.00001 1.92447 A8 1.92089 0.00000 -0.00001 -0.00004 -0.00005 1.92083 A9 1.92086 -0.00000 -0.00001 -0.00006 -0.00007 1.92079 A10 1.86351 -0.00001 -0.00000 0.00000 -0.00000 1.86351 D1 1.46608 -0.00502 0.00000 0.00000 0.00000 1.46608 D2 -1.77551 -0.00301 0.00131 0.00016 0.00146 -1.77405 D3 -0.05376 0.00101 0.00021 0.00007 0.00028 -0.05348 D4 2.06055 0.00101 0.00019 0.00010 0.00029 2.06084 D5 -2.18081 0.00102 0.00019 0.00021 0.00040 -2.18041 D6 -3.09154 -0.00102 -0.00111 -0.00006 -0.00118 -3.09272 D7 -0.97723 -0.00103 -0.00113 -0.00004 -0.00117 -0.97840 D8 1.06459 -0.00102 -0.00113 0.00008 -0.00106 1.06353 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001866 0.001800 NO RMS Displacement 0.000688 0.001200 YES Predicted change in Energy=-2.131793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.144450 -0.176444 -0.102339 2 6 0 -0.027292 -0.131078 1.093009 3 8 0 1.194013 -0.348178 1.723265 4 1 0 1.713784 0.471230 1.738900 5 6 0 -1.163499 0.021948 2.074958 6 1 0 -2.110672 0.140942 1.546797 7 1 0 -1.202015 -0.862199 2.721001 8 1 0 -0.986837 0.883779 2.728593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201932 0.000000 3 O 2.270199 1.391381 0.000000 4 H 2.694935 1.952254 0.970481 0.000000 5 C 2.412145 1.509506 2.412166 2.931474 0.000000 6 H 2.585809 2.149509 3.345343 3.843495 1.090986 7 H 3.091917 2.136555 2.645873 3.353272 1.095706 8 H 3.138130 2.150766 2.698983 2.905691 1.095993 6 7 8 6 H 0.000000 7 H 1.791844 0.000000 8 H 1.792053 1.759204 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7430035 9.4437453 5.2660862 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9329330480 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000285 -0.000394 -0.000138 Rot= 1.000000 0.000024 0.000012 -0.000013 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.060093853 A.U. after 7 cycles NFock= 7 Conv=0.85D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000845492 0.004078782 -0.000229382 2 6 -0.000766507 -0.006228165 -0.000655918 3 8 -0.001982738 0.003270871 0.004981393 4 1 0.001898442 -0.001129282 -0.004099906 5 6 -0.000002594 0.000008924 0.000003559 6 1 0.000003608 0.000001441 -0.000001421 7 1 -0.000000839 -0.000000587 -0.000001161 8 1 0.000005136 -0.000001985 0.000002836 ------------------------------------------------------------------- Cartesian Forces: Max 0.006228165 RMS 0.002220591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004967994 RMS 0.001262788 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 15 out of 61 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= -2.24D-07 DEPred=-2.13D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 2.65D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00145 0.03573 0.06009 0.06923 0.13363 Eigenvalues --- 0.13517 0.15809 0.16621 0.20832 0.25241 Eigenvalues --- 0.33135 0.34163 0.34758 0.35719 0.39748 Eigenvalues --- 0.54362 0.965881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-7.47984250D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64237 -0.64237 Iteration 1 RMS(Cart)= 0.00083867 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000056 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27132 -0.00001 0.00001 -0.00003 -0.00001 2.27131 R2 2.62933 -0.00001 -0.00013 0.00012 -0.00000 2.62932 R3 2.85255 -0.00000 0.00002 -0.00002 0.00001 2.85256 R4 1.83394 -0.00000 0.00002 -0.00002 0.00000 1.83395 R5 2.06167 -0.00000 -0.00000 -0.00001 -0.00001 2.06166 R6 2.07058 -0.00000 0.00000 0.00002 0.00002 2.07060 R7 2.07113 0.00000 0.00000 -0.00002 -0.00002 2.07111 A1 2.12959 -0.00013 -0.00020 0.00022 0.00002 2.12961 A2 2.18634 0.00027 0.00029 -0.00028 0.00001 2.18636 A3 1.96259 0.00004 -0.00000 -0.00001 -0.00002 1.96258 A4 1.92375 -0.00003 -0.00034 0.00016 -0.00019 1.92356 A5 1.92796 -0.00000 -0.00004 0.00003 -0.00001 1.92795 A6 1.90520 0.00000 0.00012 -0.00017 -0.00005 1.90515 A7 1.92447 -0.00000 0.00001 0.00003 0.00004 1.92451 A8 1.92083 0.00000 -0.00004 -0.00005 -0.00008 1.92075 A9 1.92079 0.00000 -0.00004 0.00017 0.00012 1.92092 A10 1.86351 0.00000 -0.00000 -0.00002 -0.00002 1.86349 D1 1.46608 -0.00497 0.00000 0.00000 -0.00000 1.46608 D2 -1.77405 -0.00305 0.00094 -0.00075 0.00019 -1.77387 D3 -0.05348 0.00098 0.00018 -0.00152 -0.00134 -0.05481 D4 2.06084 0.00098 0.00019 -0.00166 -0.00148 2.05937 D5 -2.18041 0.00098 0.00026 -0.00177 -0.00151 -2.18192 D6 -3.09272 -0.00099 -0.00076 -0.00077 -0.00153 -3.09425 D7 -0.97840 -0.00099 -0.00075 -0.00092 -0.00167 -0.98007 D8 1.06353 -0.00099 -0.00068 -0.00103 -0.00171 1.06183 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001789 0.001800 YES RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-3.202692D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2019 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5095 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9705 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.096 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.0163 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 125.2682 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 112.4483 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.2226 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4638 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.16 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.2639 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.0557 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0532 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7711 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 84.0001 -DE/DX = -0.005 ! ! D2 D(5,2,3,4) -101.6458 -DE/DX = -0.003 ! ! D3 D(1,2,5,6) -3.064 -DE/DX = 0.001 ! ! D4 D(1,2,5,7) 118.0776 -DE/DX = 0.001 ! ! D5 D(1,2,5,8) -124.9281 -DE/DX = 0.001 ! ! D6 D(3,2,5,6) -177.1999 -DE/DX = -0.001 ! ! D7 D(3,2,5,7) -56.0584 -DE/DX = -0.001 ! ! D8 D(3,2,5,8) 60.9359 -DE/DX = -0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01416205 RMS(Int)= 0.01291998 Iteration 2 RMS(Cart)= 0.00038942 RMS(Int)= 0.01291409 Iteration 3 RMS(Cart)= 0.00000438 RMS(Int)= 0.01291409 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01291409 Iteration 1 RMS(Cart)= 0.00544921 RMS(Int)= 0.00489922 Iteration 2 RMS(Cart)= 0.00207747 RMS(Int)= 0.00544446 Iteration 3 RMS(Cart)= 0.00078849 RMS(Int)= 0.00589352 Iteration 4 RMS(Cart)= 0.00029877 RMS(Int)= 0.00608979 Iteration 5 RMS(Cart)= 0.00011314 RMS(Int)= 0.00616739 Iteration 6 RMS(Cart)= 0.00004283 RMS(Int)= 0.00619722 Iteration 7 RMS(Cart)= 0.00001621 RMS(Int)= 0.00620857 Iteration 8 RMS(Cart)= 0.00000614 RMS(Int)= 0.00621288 Iteration 9 RMS(Cart)= 0.00000232 RMS(Int)= 0.00621451 Iteration 10 RMS(Cart)= 0.00000088 RMS(Int)= 0.00621512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.161711 -0.189266 -0.110059 2 6 0 -0.026499 -0.121689 1.082345 3 8 0 1.195630 -0.355463 1.705007 4 1 0 1.696687 0.472304 1.781511 5 6 0 -1.156724 0.025449 2.072078 6 1 0 -2.108207 0.138643 1.550429 7 1 0 -1.185707 -0.858574 2.718812 8 1 0 -0.980436 0.888596 2.724061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201947 0.000000 3 O 2.272545 1.391387 0.000000 4 H 2.733012 1.952186 0.970623 0.000000 5 C 2.407878 1.509513 2.411100 2.902768 0.000000 6 H 2.579456 2.149507 3.344155 3.826479 1.090986 7 H 3.082053 2.136536 2.636605 3.310281 1.095720 8 H 3.140754 2.150791 2.705812 2.868569 1.095984 6 7 8 6 H 0.000000 7 H 1.791805 0.000000 8 H 1.792124 1.759194 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6978181 9.4849932 5.2698805 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9430878361 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.018726 -0.012458 -0.015980 Rot= 0.999993 0.001623 -0.003116 0.001008 Ang= 0.42 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059297492 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002563114 0.004826989 -0.000031908 2 6 -0.003726925 -0.010916203 0.000068728 3 8 -0.000170878 0.004191336 0.001849460 4 1 0.001574670 -0.000683366 -0.002383691 5 6 -0.000077784 0.002244820 0.000342372 6 1 -0.000007210 0.000264756 0.000075224 7 1 0.000279103 -0.000038112 -0.000307488 8 1 -0.000434090 0.000109779 0.000387302 ------------------------------------------------------------------- Cartesian Forces: Max 0.010916203 RMS 0.002874723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004492352 RMS 0.001488453 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00145 0.03569 0.06008 0.06922 0.13362 Eigenvalues --- 0.13517 0.15812 0.16620 0.20812 0.25219 Eigenvalues --- 0.33118 0.34163 0.34754 0.35685 0.39757 Eigenvalues --- 0.54361 0.965871000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.15640483D-04 EMin= 1.44988051D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01823194 RMS(Int)= 0.00033463 Iteration 2 RMS(Cart)= 0.00030196 RMS(Int)= 0.00016472 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016472 Iteration 1 RMS(Cart)= 0.00002057 RMS(Int)= 0.00001846 Iteration 2 RMS(Cart)= 0.00000784 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00002223 Iteration 4 RMS(Cart)= 0.00000114 RMS(Int)= 0.00002298 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27135 -0.00053 0.00000 -0.00110 -0.00110 2.27025 R2 2.62934 0.00040 0.00000 0.00132 0.00132 2.63067 R3 2.85257 0.00076 0.00000 0.00113 0.00113 2.85370 R4 1.83421 0.00004 0.00000 -0.00027 -0.00027 1.83394 R5 2.06166 -0.00000 0.00000 -0.00009 -0.00009 2.06157 R6 2.07061 -0.00016 0.00000 -0.00003 -0.00003 2.07058 R7 2.07111 0.00025 0.00000 0.00031 0.00031 2.07142 A1 2.13332 -0.00250 0.00000 -0.00597 -0.00644 2.12688 A2 2.17939 0.00160 0.00000 0.00620 0.00577 2.18515 A3 1.96126 0.00141 0.00000 0.00679 0.00634 1.96760 A4 1.92347 0.00081 0.00000 -0.00192 -0.00192 1.92155 A5 1.92795 0.00007 0.00000 0.00013 0.00013 1.92807 A6 1.90515 -0.00071 0.00000 -0.00000 -0.00000 1.90515 A7 1.92450 0.00087 0.00000 0.00055 0.00055 1.92506 A8 1.92075 0.00022 0.00000 -0.00013 -0.00013 1.92062 A9 1.92092 -0.00041 0.00000 -0.00039 -0.00039 1.92053 A10 1.86349 -0.00005 0.00000 -0.00016 -0.00016 1.86332 D1 1.57079 -0.00449 0.00000 0.00000 0.00000 1.57080 D2 -1.70980 -0.00051 0.00000 0.05317 0.05292 -1.65687 D3 -0.07540 0.00186 0.00000 0.01373 0.01382 -0.06158 D4 2.03878 0.00172 0.00000 0.01364 0.01373 2.05251 D5 -2.20251 0.00175 0.00000 0.01376 0.01385 -2.18865 D6 -3.07366 -0.00186 0.00000 -0.03995 -0.04004 -3.11370 D7 -0.95947 -0.00201 0.00000 -0.04004 -0.04013 -0.99960 D8 1.08243 -0.00198 0.00000 -0.03992 -0.04001 1.04242 Item Value Threshold Converged? Maximum Force 0.002331 0.000450 NO RMS Force 0.000977 0.000300 NO Maximum Displacement 0.041503 0.001800 NO RMS Displacement 0.018205 0.001200 NO Predicted change in Energy=-1.597202D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.157072 -0.193675 -0.111722 2 6 0 -0.027997 -0.143652 1.081639 3 8 0 1.203334 -0.351390 1.696928 4 1 0 1.677102 0.490723 1.787590 5 6 0 -1.155000 0.022989 2.072869 6 1 0 -2.104578 0.155013 1.552276 7 1 0 -1.200202 -0.861534 2.717960 8 1 0 -0.962554 0.881526 2.726644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201363 0.000000 3 O 2.268654 1.392088 0.000000 4 H 2.727633 1.951451 0.970479 0.000000 5 C 2.411481 1.510113 2.417277 2.884608 0.000000 6 H 2.585199 2.150091 3.349575 3.803838 1.090938 7 H 3.088892 2.137046 2.660778 3.312562 1.095704 8 H 3.140251 2.151843 2.696565 2.828839 1.096149 6 7 8 6 H 0.000000 7 H 1.791670 0.000000 8 H 1.791977 1.759208 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7291557 9.4429785 5.2647199 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9170746765 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001558 -0.012337 -0.004649 Rot= 0.999999 0.001081 -0.000639 -0.001105 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059458688 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000593845 0.002085247 -0.000361773 2 6 -0.000614334 -0.003344568 0.000012772 3 8 -0.001147584 0.001585358 0.002351769 4 1 0.001167306 -0.000398947 -0.002058343 5 6 0.000159124 0.000029933 0.000050979 6 1 -0.000041372 0.000044795 0.000018691 7 1 -0.000021982 -0.000010461 -0.000018194 8 1 -0.000095003 0.000008642 0.000004099 ------------------------------------------------------------------- Cartesian Forces: Max 0.003344568 RMS 0.001146700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002579656 RMS 0.000665261 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 16 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-04 DEPred=-1.60D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 4.6470D-01 2.7348D-01 Trust test= 1.01D+00 RLast= 9.12D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00145 0.03614 0.06009 0.06920 0.13366 Eigenvalues --- 0.13519 0.15850 0.16479 0.20839 0.25092 Eigenvalues --- 0.32937 0.34165 0.34709 0.35503 0.39744 Eigenvalues --- 0.54330 0.966551000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.12615119D-06 EMin= 1.44858830D-03 Quartic linear search produced a step of 0.02366. Iteration 1 RMS(Cart)= 0.00145328 RMS(Int)= 0.00000404 Iteration 2 RMS(Cart)= 0.00000120 RMS(Int)= 0.00000390 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000390 Iteration 1 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27025 0.00021 -0.00003 0.00029 0.00026 2.27051 R2 2.63067 -0.00003 0.00003 -0.00033 -0.00030 2.63037 R3 2.85370 0.00004 0.00003 -0.00009 -0.00006 2.85364 R4 1.83394 0.00003 -0.00001 -0.00006 -0.00007 1.83387 R5 2.06157 0.00003 -0.00000 0.00012 0.00012 2.06169 R6 2.07058 -0.00000 -0.00000 0.00001 0.00001 2.07059 R7 2.07142 -0.00001 0.00001 -0.00008 -0.00008 2.07135 A1 2.12688 -0.00034 -0.00015 -0.00060 -0.00076 2.12612 A2 2.18515 0.00028 0.00014 0.00036 0.00048 2.18564 A3 1.96760 0.00015 0.00015 0.00017 0.00031 1.96790 A4 1.92155 0.00033 -0.00005 0.00186 0.00182 1.92337 A5 1.92807 0.00002 0.00000 -0.00001 -0.00000 1.92807 A6 1.90515 -0.00001 -0.00000 -0.00014 -0.00014 1.90500 A7 1.92506 0.00011 0.00001 0.00078 0.00079 1.92585 A8 1.92062 -0.00002 -0.00000 -0.00035 -0.00035 1.92027 A9 1.92053 -0.00009 -0.00001 -0.00054 -0.00055 1.91997 A10 1.86332 -0.00001 -0.00000 0.00027 0.00027 1.86359 D1 1.57080 -0.00258 0.00000 0.00000 0.00000 1.57080 D2 -1.65687 -0.00154 0.00125 -0.00081 0.00043 -1.65644 D3 -0.06158 0.00051 0.00033 -0.00282 -0.00249 -0.06407 D4 2.05251 0.00049 0.00032 -0.00335 -0.00302 2.04949 D5 -2.18865 0.00054 0.00033 -0.00265 -0.00232 -2.19097 D6 -3.11370 -0.00053 -0.00095 -0.00192 -0.00286 -3.11656 D7 -0.99960 -0.00055 -0.00095 -0.00245 -0.00340 -1.00300 D8 1.04242 -0.00051 -0.00095 -0.00175 -0.00270 1.03972 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.003370 0.001800 NO RMS Displacement 0.001454 0.001200 NO Predicted change in Energy=-6.650833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.156824 -0.195458 -0.111672 2 6 0 -0.028126 -0.144088 1.081811 3 8 0 1.203532 -0.350144 1.696649 4 1 0 1.677902 0.491607 1.787129 5 6 0 -1.155012 0.023034 2.073043 6 1 0 -2.104435 0.156606 1.552431 7 1 0 -1.201535 -0.862281 2.716962 8 1 0 -0.962470 0.880724 2.727833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201501 0.000000 3 O 2.268155 1.391930 0.000000 4 H 2.728319 1.952463 0.970442 0.000000 5 C 2.411866 1.510080 2.417367 2.885603 0.000000 6 H 2.585803 2.150106 3.349663 3.804389 1.091000 7 H 3.088243 2.136915 2.662268 3.314929 1.095709 8 H 3.141660 2.152354 2.696283 2.829823 1.096109 6 7 8 6 H 0.000000 7 H 1.791505 0.000000 8 H 1.791647 1.759357 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7323329 9.4398382 5.2644076 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9148438985 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000178 -0.002213 -0.000208 Rot= 1.000000 0.000400 -0.000042 -0.000229 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059459479 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000445760 0.002069673 -0.000143699 2 6 -0.000395793 -0.003132243 -0.000264517 3 8 -0.001092844 0.001401535 0.002512806 4 1 0.001054310 -0.000343035 -0.002103832 5 6 0.000020561 0.000005264 -0.000016849 6 1 -0.000010212 0.000002743 0.000007588 7 1 -0.000010520 -0.000002552 0.000005040 8 1 -0.000011260 -0.000001385 0.000003463 ------------------------------------------------------------------- Cartesian Forces: Max 0.003132243 RMS 0.001111864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002533000 RMS 0.000644619 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 16 out of 61 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= -7.91D-07 DEPred=-6.65D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 7.31D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00147 0.03703 0.06010 0.06921 0.12603 Eigenvalues --- 0.13398 0.14338 0.16657 0.20929 0.23983 Eigenvalues --- 0.32000 0.34129 0.34406 0.35185 0.39788 Eigenvalues --- 0.54032 0.972121000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.01443390D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18546 -0.18546 Iteration 1 RMS(Cart)= 0.00030646 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000030 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27051 0.00001 0.00005 -0.00001 0.00004 2.27054 R2 2.63037 -0.00001 -0.00006 -0.00007 -0.00012 2.63025 R3 2.85364 0.00001 -0.00001 -0.00001 -0.00002 2.85362 R4 1.83387 0.00002 -0.00001 0.00002 0.00001 1.83388 R5 2.06169 0.00001 0.00002 -0.00000 0.00002 2.06171 R6 2.07059 0.00001 0.00000 0.00002 0.00002 2.07061 R7 2.07135 -0.00000 -0.00001 0.00000 -0.00001 2.07133 A1 2.12612 -0.00012 -0.00014 -0.00005 -0.00020 2.12593 A2 2.18564 0.00013 0.00009 -0.00007 0.00002 2.18566 A3 1.96790 0.00007 0.00006 0.00011 0.00017 1.96807 A4 1.92337 0.00009 0.00034 0.00034 0.00068 1.92405 A5 1.92807 0.00001 -0.00000 0.00004 0.00004 1.92811 A6 1.90500 0.00001 -0.00003 0.00006 0.00004 1.90504 A7 1.92585 0.00001 0.00015 -0.00001 0.00013 1.92598 A8 1.92027 -0.00001 -0.00007 -0.00005 -0.00012 1.92015 A9 1.91997 -0.00001 -0.00010 0.00002 -0.00008 1.91989 A10 1.86359 -0.00001 0.00005 -0.00006 -0.00001 1.86358 D1 1.57080 -0.00253 0.00000 0.00000 -0.00000 1.57080 D2 -1.65644 -0.00156 0.00008 -0.00012 -0.00004 -1.65648 D3 -0.06407 0.00050 -0.00046 -0.00002 -0.00048 -0.06455 D4 2.04949 0.00050 -0.00056 -0.00001 -0.00058 2.04892 D5 -2.19097 0.00050 -0.00043 -0.00006 -0.00049 -2.19147 D6 -3.11656 -0.00050 -0.00053 0.00010 -0.00043 -3.11699 D7 -1.00300 -0.00050 -0.00063 0.00011 -0.00052 -1.00352 D8 1.03972 -0.00050 -0.00050 0.00006 -0.00044 1.03928 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000854 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-5.163076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5101 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9704 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.8179 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 125.2278 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 112.7526 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 110.2008 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 110.4704 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.1486 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.343 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.0233 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0064 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.776 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 90.0001 -DE/DX = -0.0025 ! ! D2 D(5,2,3,4) -94.907 -DE/DX = -0.0016 ! ! D3 D(1,2,5,6) -3.671 -DE/DX = 0.0005 ! ! D4 D(1,2,5,7) 117.4273 -DE/DX = 0.0005 ! ! D5 D(1,2,5,8) -125.5334 -DE/DX = 0.0005 ! ! D6 D(3,2,5,6) -178.566 -DE/DX = -0.0005 ! ! D7 D(3,2,5,7) -57.4677 -DE/DX = -0.0005 ! ! D8 D(3,2,5,8) 59.5716 -DE/DX = -0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01439212 RMS(Int)= 0.01293142 Iteration 2 RMS(Cart)= 0.00038032 RMS(Int)= 0.01292553 Iteration 3 RMS(Cart)= 0.00000411 RMS(Int)= 0.01292553 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01292553 Iteration 1 RMS(Cart)= 0.00554034 RMS(Int)= 0.00491347 Iteration 2 RMS(Cart)= 0.00211537 RMS(Int)= 0.00546081 Iteration 3 RMS(Cart)= 0.00080446 RMS(Int)= 0.00591259 Iteration 4 RMS(Cart)= 0.00030547 RMS(Int)= 0.00611052 Iteration 5 RMS(Cart)= 0.00011593 RMS(Int)= 0.00618896 Iteration 6 RMS(Cart)= 0.00004399 RMS(Int)= 0.00621918 Iteration 7 RMS(Cart)= 0.00001669 RMS(Int)= 0.00623071 Iteration 8 RMS(Cart)= 0.00000633 RMS(Int)= 0.00623510 Iteration 9 RMS(Cart)= 0.00000240 RMS(Int)= 0.00623676 Iteration 10 RMS(Cart)= 0.00000091 RMS(Int)= 0.00623739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.173620 -0.207633 -0.119367 2 6 0 -0.027470 -0.133560 1.070950 3 8 0 1.205376 -0.355096 1.677846 4 1 0 1.660793 0.488314 1.830493 5 6 0 -1.148327 0.026717 2.070105 6 1 0 -2.102504 0.152481 1.556254 7 1 0 -1.183704 -0.857982 2.715604 8 1 0 -0.957511 0.886760 2.722301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201542 0.000000 3 O 2.270099 1.391873 0.000000 4 H 2.766110 1.952912 0.970590 0.000000 5 C 2.408062 1.510073 2.416520 2.856859 0.000000 6 H 2.580307 2.150141 3.348805 3.788192 1.091014 7 H 3.079007 2.136949 2.652837 3.269113 1.095725 8 H 3.144401 2.152438 2.703918 2.794566 1.096104 6 7 8 6 H 0.000000 7 H 1.791457 0.000000 8 H 1.791603 1.759356 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6919080 9.4788578 5.2669174 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9242932727 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.018606 -0.010875 -0.016320 Rot= 0.999993 0.001654 -0.003132 0.000690 Ang= 0.41 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059076582 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002059125 0.002860913 0.000053419 2 6 -0.002832945 -0.007948450 0.000559272 3 8 0.000384761 0.002651739 -0.000703988 4 1 0.000559212 -0.000152522 -0.000406534 5 6 0.000000283 0.002247383 0.000365333 6 1 0.000021320 0.000260717 0.000068436 7 1 0.000257911 -0.000046568 -0.000316233 8 1 -0.000449667 0.000126788 0.000380296 ------------------------------------------------------------------- Cartesian Forces: Max 0.007948450 RMS 0.002019792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002337099 RMS 0.001069248 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 17 out of 61 All 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 0.03701 0.06010 0.06921 0.12604 Eigenvalues --- 0.13398 0.14338 0.16653 0.20912 0.23967 Eigenvalues --- 0.31990 0.34129 0.34404 0.35180 0.39798 Eigenvalues --- 0.54033 0.972111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11445328D-04 EMin= 1.46775996D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01589100 RMS(Int)= 0.00029339 Iteration 2 RMS(Cart)= 0.00025215 RMS(Int)= 0.00015686 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00015686 Iteration 1 RMS(Cart)= 0.00002037 RMS(Int)= 0.00001806 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00002008 Iteration 3 RMS(Cart)= 0.00000297 RMS(Int)= 0.00002176 Iteration 4 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002250 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27058 -0.00048 0.00000 -0.00073 -0.00073 2.26985 R2 2.63026 -0.00005 0.00000 -0.00063 -0.00063 2.62963 R3 2.85362 0.00073 0.00000 0.00115 0.00115 2.85477 R4 1.83415 0.00007 0.00000 -0.00004 -0.00004 1.83411 R5 2.06172 -0.00002 0.00000 -0.00004 -0.00004 2.06168 R6 2.07062 -0.00016 0.00000 0.00004 0.00004 2.07066 R7 2.07134 0.00025 0.00000 0.00034 0.00034 2.07167 A1 2.12926 -0.00234 0.00000 -0.00679 -0.00723 2.12203 A2 2.17942 0.00140 0.00000 0.00542 0.00501 2.18443 A3 1.96691 0.00129 0.00000 0.00758 0.00715 1.97407 A4 1.92397 0.00062 0.00000 0.00154 0.00154 1.92550 A5 1.92811 0.00003 0.00000 0.00005 0.00005 1.92817 A6 1.90504 -0.00068 0.00000 0.00071 0.00071 1.90575 A7 1.92598 0.00089 0.00000 0.00118 0.00118 1.92716 A8 1.92015 0.00021 0.00000 -0.00059 -0.00059 1.91957 A9 1.91989 -0.00041 0.00000 -0.00128 -0.00128 1.91861 A10 1.86358 -0.00004 0.00000 -0.00007 -0.00007 1.86351 D1 1.67551 -0.00203 0.00000 0.00000 0.00000 1.67552 D2 -1.59221 0.00097 0.00000 0.05183 0.05159 -1.54062 D3 -0.08517 0.00139 0.00000 0.01614 0.01622 -0.06895 D4 2.02830 0.00123 0.00000 0.01590 0.01599 2.04429 D5 -2.21208 0.00129 0.00000 0.01693 0.01701 -2.19507 D6 -3.09636 -0.00139 0.00000 -0.03641 -0.03650 -3.13286 D7 -0.98289 -0.00155 0.00000 -0.03665 -0.03673 -1.01963 D8 1.05991 -0.00149 0.00000 -0.03562 -0.03571 1.02420 Item Value Threshold Converged? Maximum Force 0.002266 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.038384 0.001800 NO RMS Displacement 0.015849 0.001200 NO Predicted change in Energy=-1.570573D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169299 -0.209748 -0.120889 2 6 0 -0.028783 -0.153872 1.070710 3 8 0 1.212534 -0.350187 1.668183 4 1 0 1.644056 0.502633 1.836967 5 6 0 -1.146691 0.024212 2.071071 6 1 0 -2.099032 0.165745 1.557962 7 1 0 -1.196807 -0.859915 2.716413 8 1 0 -0.942944 0.881131 2.723768 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201155 0.000000 3 O 2.264943 1.391540 0.000000 4 H 2.762054 1.953597 0.970567 0.000000 5 C 2.411373 1.510680 2.422486 2.841120 0.000000 6 H 2.585228 2.150698 3.353328 3.768560 1.090993 7 H 3.086871 2.138017 2.676478 3.271156 1.095746 8 H 3.143345 2.153956 2.697497 2.760842 1.096283 6 7 8 6 H 0.000000 7 H 1.791089 0.000000 8 H 1.790927 1.759472 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7340033 9.4347556 5.2631133 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9141245243 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000591 -0.008547 -0.004880 Rot= 0.999999 0.000665 -0.000767 -0.001171 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059237956 A.U. after 11 cycles NFock= 11 Conv=0.93D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026066 0.000195774 -0.000234023 2 6 -0.000000200 -0.000411561 0.000066143 3 8 -0.000026687 0.000145044 0.000214184 4 1 -0.000095562 -0.000048126 -0.000159549 5 6 0.000106285 0.000060759 0.000184980 6 1 0.000026183 0.000037637 -0.000031415 7 1 0.000013898 0.000003490 -0.000048489 8 1 -0.000049982 0.000016984 0.000008168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411561 RMS 0.000133817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219966 RMS 0.000100565 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 17 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-04 DEPred=-1.57D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.70D-02 DXNew= 4.6470D-01 2.6091D-01 Trust test= 1.03D+00 RLast= 8.70D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.03552 0.06005 0.06913 0.12664 Eigenvalues --- 0.13400 0.14358 0.16565 0.20929 0.24140 Eigenvalues --- 0.32061 0.34129 0.34421 0.35205 0.39818 Eigenvalues --- 0.54086 0.972931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.04705139D-06 EMin= 1.46567598D-03 Quartic linear search produced a step of 0.04102. Iteration 1 RMS(Cart)= 0.00311055 RMS(Int)= 0.00000836 Iteration 2 RMS(Cart)= 0.00000549 RMS(Int)= 0.00000668 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000668 Iteration 1 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26985 0.00022 -0.00003 0.00020 0.00017 2.27002 R2 2.62963 -0.00010 -0.00003 -0.00008 -0.00011 2.62952 R3 2.85477 0.00002 0.00005 0.00011 0.00016 2.85493 R4 1.83411 -0.00011 -0.00000 -0.00014 -0.00014 1.83396 R5 2.06168 -0.00000 -0.00000 0.00002 0.00001 2.06169 R6 2.07066 -0.00003 0.00000 -0.00003 -0.00003 2.07063 R7 2.07167 0.00001 0.00001 -0.00007 -0.00006 2.07162 A1 2.12203 0.00006 -0.00030 0.00055 0.00024 2.12227 A2 2.18443 0.00011 0.00021 0.00022 0.00040 2.18483 A3 1.97407 -0.00017 0.00029 -0.00075 -0.00048 1.97359 A4 1.92550 -0.00021 0.00006 -0.00165 -0.00159 1.92391 A5 1.92817 -0.00007 0.00000 -0.00045 -0.00045 1.92772 A6 1.90575 -0.00004 0.00003 -0.00022 -0.00019 1.90556 A7 1.92716 0.00008 0.00005 0.00050 0.00054 1.92770 A8 1.91957 0.00004 -0.00002 -0.00018 -0.00020 1.91937 A9 1.91861 -0.00003 -0.00005 0.00006 0.00001 1.91862 A10 1.86351 0.00001 -0.00000 0.00031 0.00031 1.86382 D1 1.67552 -0.00017 0.00000 0.00000 -0.00000 1.67552 D2 -1.54062 -0.00001 0.00212 0.00019 0.00229 -1.53833 D3 -0.06895 0.00007 0.00067 -0.00424 -0.00357 -0.07252 D4 2.04429 0.00005 0.00066 -0.00489 -0.00423 2.04006 D5 -2.19507 0.00010 0.00070 -0.00435 -0.00365 -2.19872 D6 -3.13286 -0.00010 -0.00150 -0.00445 -0.00595 -3.13881 D7 -1.01963 -0.00011 -0.00151 -0.00510 -0.00661 -1.02623 D8 1.02420 -0.00007 -0.00146 -0.00456 -0.00602 1.01818 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.006693 0.001800 NO RMS Displacement 0.003111 0.001200 NO Predicted change in Energy=-7.660144D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.169067 -0.212575 -0.120913 2 6 0 -0.028613 -0.155543 1.070727 3 8 0 1.212926 -0.348897 1.668573 4 1 0 1.641453 0.505581 1.836158 5 6 0 -1.146168 0.024161 2.071318 6 1 0 -2.097812 0.169287 1.557905 7 1 0 -1.199213 -0.861244 2.714644 8 1 0 -0.940473 0.879231 2.725775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201243 0.000000 3 O 2.265115 1.391483 0.000000 4 H 2.761133 1.952457 0.970491 0.000000 5 C 2.411773 1.510763 2.422127 2.838643 0.000000 6 H 2.585403 2.150452 3.352872 3.764654 1.091000 7 H 3.085832 2.137939 2.678652 3.272512 1.095730 8 H 3.144955 2.154398 2.695014 2.756334 1.096253 6 7 8 6 H 0.000000 7 H 1.790955 0.000000 8 H 1.790915 1.759637 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7313238 9.4368080 5.2632472 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9144865523 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000178 -0.003980 -0.000102 Rot= 1.000000 0.000608 -0.000029 -0.000274 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059238759 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000007276 0.000076565 -0.000029279 2 6 -0.000010455 -0.000111964 0.000009670 3 8 -0.000021125 0.000035473 0.000108696 4 1 0.000020117 -0.000008997 -0.000084122 5 6 0.000008852 -0.000003397 0.000013964 6 1 -0.000007694 0.000011512 -0.000000985 7 1 0.000012453 0.000000437 -0.000011732 8 1 -0.000009424 0.000000372 -0.000006212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000111964 RMS 0.000041579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091257 RMS 0.000025389 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 17 out of 61 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= -8.03D-07 DEPred=-7.66D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 1.30D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00147 0.03568 0.05995 0.06930 0.12301 Eigenvalues --- 0.13415 0.14322 0.16253 0.21015 0.24102 Eigenvalues --- 0.32067 0.34121 0.34417 0.35213 0.39914 Eigenvalues --- 0.53834 0.967991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-9.62946569D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00177 -0.00177 Iteration 1 RMS(Cart)= 0.00008873 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27002 0.00002 0.00000 0.00002 0.00002 2.27004 R2 2.62952 0.00001 -0.00000 0.00003 0.00003 2.62956 R3 2.85493 -0.00001 0.00000 -0.00002 -0.00002 2.85491 R4 1.83396 -0.00001 -0.00000 -0.00002 -0.00002 1.83394 R5 2.06169 0.00001 0.00000 0.00003 0.00003 2.06172 R6 2.07063 -0.00001 -0.00000 -0.00003 -0.00003 2.07060 R7 2.07162 -0.00001 -0.00000 -0.00002 -0.00002 2.07160 A1 2.12227 0.00001 0.00000 0.00002 0.00002 2.12228 A2 2.18483 0.00000 0.00000 0.00002 0.00002 2.18485 A3 1.97359 -0.00001 -0.00000 -0.00003 -0.00003 1.97355 A4 1.92391 -0.00002 -0.00000 -0.00019 -0.00020 1.92372 A5 1.92772 0.00001 -0.00000 0.00005 0.00005 1.92776 A6 1.90556 -0.00002 -0.00000 -0.00013 -0.00013 1.90544 A7 1.92770 0.00001 0.00000 0.00004 0.00004 1.92774 A8 1.91937 0.00001 -0.00000 0.00007 0.00006 1.91943 A9 1.91862 -0.00001 0.00000 -0.00009 -0.00009 1.91853 A10 1.86382 0.00001 0.00000 0.00006 0.00006 1.86388 D1 1.67552 -0.00009 -0.00000 0.00000 -0.00000 1.67552 D2 -1.53833 -0.00006 0.00000 0.00004 0.00004 -1.53828 D3 -0.07252 0.00002 -0.00001 0.00001 0.00000 -0.07251 D4 2.04006 0.00002 -0.00001 0.00004 0.00003 2.04010 D5 -2.19872 0.00002 -0.00001 0.00007 0.00006 -2.19866 D6 -3.13881 -0.00002 -0.00001 -0.00003 -0.00004 -3.13885 D7 -1.02623 -0.00002 -0.00001 0.00000 -0.00001 -1.02624 D8 1.01818 -0.00002 -0.00001 0.00003 0.00002 1.01819 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000289 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-6.444624D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3915 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5108 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9705 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.5968 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.1815 -DE/DX = 0.0 ! ! A3 A(3,2,5) 113.0782 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.232 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4499 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.1807 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.4491 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9715 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.9288 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7891 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 96.0001 -DE/DX = -0.0001 ! ! D2 D(5,2,3,4) -88.1396 -DE/DX = -0.0001 ! ! D3 D(1,2,5,6) -4.1551 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 116.8869 -DE/DX = 0.0 ! ! D5 D(1,2,5,8) -125.9772 -DE/DX = 0.0 ! ! D6 D(3,2,5,6) -179.8407 -DE/DX = 0.0 ! ! D7 D(3,2,5,7) -58.7987 -DE/DX = 0.0 ! ! D8 D(3,2,5,8) 58.3372 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01459553 RMS(Int)= 0.01294214 Iteration 2 RMS(Cart)= 0.00037247 RMS(Int)= 0.01293624 Iteration 3 RMS(Cart)= 0.00000385 RMS(Int)= 0.01293623 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01293623 Iteration 1 RMS(Cart)= 0.00562070 RMS(Int)= 0.00492686 Iteration 2 RMS(Cart)= 0.00214904 RMS(Int)= 0.00547618 Iteration 3 RMS(Cart)= 0.00081878 RMS(Int)= 0.00593053 Iteration 4 RMS(Cart)= 0.00031155 RMS(Int)= 0.00613004 Iteration 5 RMS(Cart)= 0.00011849 RMS(Int)= 0.00620930 Iteration 6 RMS(Cart)= 0.00004505 RMS(Int)= 0.00623990 Iteration 7 RMS(Cart)= 0.00001713 RMS(Int)= 0.00625159 Iteration 8 RMS(Cart)= 0.00000651 RMS(Int)= 0.00625605 Iteration 9 RMS(Cart)= 0.00000248 RMS(Int)= 0.00625775 Iteration 10 RMS(Cart)= 0.00000094 RMS(Int)= 0.00625839 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.185209 -0.224408 -0.128525 2 6 0 -0.027993 -0.144166 1.059714 3 8 0 1.214977 -0.351643 1.649856 4 1 0 1.623230 0.498419 1.879720 5 6 0 -1.139490 0.028055 2.068330 6 1 0 -2.096218 0.163974 1.561850 7 1 0 -1.179984 -0.856464 2.713769 8 1 0 -0.936281 0.886235 2.719473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201277 0.000000 3 O 2.267013 1.391507 0.000000 4 H 2.797494 1.952399 0.970625 0.000000 5 C 2.408436 1.510759 2.421324 2.808815 0.000000 6 H 2.580729 2.150498 3.352256 3.747958 1.091020 7 H 3.076964 2.137838 2.668819 3.223252 1.095721 8 H 3.147813 2.154417 2.702653 2.721522 1.096245 6 7 8 6 H 0.000000 7 H 1.791004 0.000000 8 H 1.790867 1.759666 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6928334 9.4758068 5.2645923 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9234523172 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.018085 -0.009810 -0.016374 Rot= 0.999994 0.001741 -0.003088 0.000380 Ang= 0.41 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059262840 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001576457 0.000954107 0.000138140 2 6 -0.002002831 -0.005138979 0.000999183 3 8 0.000977913 0.001726254 -0.003150185 4 1 -0.000454950 -0.000106794 0.001522238 5 6 0.000072995 0.002228404 0.000391252 6 1 0.000050946 0.000253861 0.000058138 7 1 0.000242316 -0.000058682 -0.000323771 8 1 -0.000462846 0.000141829 0.000365004 ------------------------------------------------------------------- Cartesian Forces: Max 0.005138979 RMS 0.001540537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002369001 RMS 0.000915823 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 18 out of 61 All 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 0.03563 0.05995 0.06929 0.12304 Eigenvalues --- 0.13414 0.14322 0.16250 0.21000 0.24087 Eigenvalues --- 0.32059 0.34121 0.34415 0.35207 0.39926 Eigenvalues --- 0.53834 0.967991000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.12555842D-04 EMin= 1.47126247D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01636914 RMS(Int)= 0.00031655 Iteration 2 RMS(Cart)= 0.00027392 RMS(Int)= 0.00016332 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00016332 Iteration 1 RMS(Cart)= 0.00001996 RMS(Int)= 0.00001749 Iteration 2 RMS(Cart)= 0.00000763 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000292 RMS(Int)= 0.00002107 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00002179 Iteration 5 RMS(Cart)= 0.00000043 RMS(Int)= 0.00002208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27008 -0.00041 0.00000 -0.00023 -0.00023 2.26986 R2 2.62957 -0.00046 0.00000 -0.00144 -0.00144 2.62813 R3 2.85492 0.00069 0.00000 0.00120 0.00120 2.85612 R4 1.83422 0.00008 0.00000 -0.00025 -0.00025 1.83397 R5 2.06173 -0.00004 0.00000 0.00019 0.00019 2.06191 R6 2.07061 -0.00015 0.00000 -0.00027 -0.00027 2.07034 R7 2.07160 0.00024 0.00000 0.00018 0.00018 2.07179 A1 2.12521 -0.00215 0.00000 -0.00616 -0.00662 2.11859 A2 2.17938 0.00122 0.00000 0.00534 0.00490 2.18427 A3 1.97256 0.00114 0.00000 0.00651 0.00606 1.97862 A4 1.92364 0.00045 0.00000 -0.00224 -0.00224 1.92139 A5 1.92776 -0.00001 0.00000 -0.00013 -0.00013 1.92764 A6 1.90544 -0.00067 0.00000 -0.00039 -0.00039 1.90505 A7 1.92774 0.00091 0.00000 0.00195 0.00195 1.92969 A8 1.91943 0.00022 0.00000 0.00002 0.00002 1.91945 A9 1.91853 -0.00041 0.00000 -0.00245 -0.00245 1.91608 A10 1.86388 -0.00003 0.00000 0.00105 0.00105 1.86493 D1 1.78023 0.00034 0.00000 0.00000 0.00000 1.78024 D2 -1.47382 0.00237 0.00000 0.05317 0.05294 -1.42088 D3 -0.09316 0.00093 0.00000 0.01655 0.01663 -0.07653 D4 2.01945 0.00076 0.00000 0.01624 0.01632 2.03577 D5 -2.21930 0.00085 0.00000 0.01842 0.01850 -2.20080 D6 -3.11820 -0.00092 0.00000 -0.03770 -0.03778 3.12721 D7 -1.00558 -0.00110 0.00000 -0.03800 -0.03809 -1.04367 D8 1.03885 -0.00100 0.00000 -0.03583 -0.03591 1.00294 Item Value Threshold Converged? Maximum Force 0.002163 0.000450 NO RMS Force 0.000931 0.000300 NO Maximum Displacement 0.039036 0.001800 NO RMS Displacement 0.016332 0.001200 NO Predicted change in Energy=-1.570720D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.180772 -0.226243 -0.130319 2 6 0 -0.028841 -0.164823 1.059606 3 8 0 1.221704 -0.346306 1.640446 4 1 0 1.602859 0.511757 1.886027 5 6 0 -1.136964 0.025602 2.069608 6 1 0 -2.091692 0.177827 1.563780 7 1 0 -1.191670 -0.858636 2.714138 8 1 0 -0.921591 0.880822 2.720900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201157 0.000000 3 O 2.262071 1.390746 0.000000 4 H 2.791350 1.950173 0.970494 0.000000 5 C 2.411930 1.511391 2.426069 2.788669 0.000000 6 H 2.585510 2.151036 3.355471 3.723581 1.091118 7 H 3.084278 2.137996 2.690664 3.220735 1.095577 8 H 3.147039 2.156450 2.695726 2.684412 1.096343 6 7 8 6 H 0.000000 7 H 1.790982 0.000000 8 H 1.789487 1.760313 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7323617 9.4392394 5.2624976 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9268814389 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000824 -0.008204 -0.004754 Rot= 0.999999 0.000642 -0.000771 -0.001215 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059420447 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000334170 -0.001763496 0.000195016 2 6 0.000399647 0.002431997 0.000114387 3 8 0.000706609 -0.000555000 -0.002332475 4 1 -0.000768723 -0.000098978 0.001918392 5 6 -0.000038731 0.000072224 -0.000045417 6 1 0.000095168 -0.000072454 -0.000006558 7 1 -0.000094440 -0.000015336 0.000088005 8 1 0.000034639 0.000001043 0.000068650 ------------------------------------------------------------------- Cartesian Forces: Max 0.002431997 RMS 0.000911082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002178787 RMS 0.000559593 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 18 out of 61 All 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-04 DEPred=-1.57D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.93D-02 DXNew= 4.6470D-01 2.6800D-01 Trust test= 1.00D+00 RLast= 8.93D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.03542 0.05991 0.06919 0.12258 Eigenvalues --- 0.13428 0.14308 0.16382 0.21020 0.24168 Eigenvalues --- 0.32070 0.34121 0.34387 0.35143 0.39894 Eigenvalues --- 0.53813 0.967811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.17125079D-07 EMin= 1.47083881D-03 Quartic linear search produced a step of 0.01255. Iteration 1 RMS(Cart)= 0.00169159 RMS(Int)= 0.00000256 Iteration 2 RMS(Cart)= 0.00000163 RMS(Int)= 0.00000206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000206 Iteration 1 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26986 -0.00006 -0.00000 -0.00001 -0.00001 2.26985 R2 2.62813 -0.00014 -0.00002 -0.00059 -0.00061 2.62752 R3 2.85612 0.00007 0.00002 0.00032 0.00033 2.85645 R4 1.83397 0.00010 -0.00000 0.00016 0.00016 1.83413 R5 2.06191 -0.00009 0.00000 -0.00028 -0.00028 2.06163 R6 2.07034 0.00007 -0.00000 0.00026 0.00026 2.07060 R7 2.07179 0.00005 0.00000 0.00009 0.00009 2.07188 A1 2.11859 0.00008 -0.00008 0.00039 0.00030 2.11889 A2 2.18427 -0.00008 0.00006 -0.00036 -0.00031 2.18397 A3 1.97862 -0.00004 0.00008 -0.00002 0.00005 1.97867 A4 1.92139 0.00018 -0.00003 0.00149 0.00146 1.92286 A5 1.92764 -0.00011 -0.00000 -0.00081 -0.00081 1.92683 A6 1.90505 0.00016 -0.00000 0.00090 0.00089 1.90594 A7 1.92969 0.00001 0.00002 0.00020 0.00022 1.92991 A8 1.91945 -0.00005 0.00000 -0.00060 -0.00060 1.91885 A9 1.91608 0.00006 -0.00003 0.00074 0.00071 1.91679 A10 1.86493 -0.00007 0.00001 -0.00041 -0.00040 1.86453 D1 1.78024 0.00218 0.00000 0.00000 -0.00000 1.78024 D2 -1.42088 0.00138 0.00066 0.00004 0.00070 -1.42017 D3 -0.07653 -0.00041 0.00021 -0.00248 -0.00227 -0.07880 D4 2.03577 -0.00043 0.00020 -0.00316 -0.00295 2.03282 D5 -2.20080 -0.00042 0.00023 -0.00301 -0.00277 -2.20358 D6 3.12721 0.00042 -0.00047 -0.00256 -0.00303 3.12418 D7 -1.04367 0.00040 -0.00048 -0.00323 -0.00371 -1.04739 D8 1.00294 0.00041 -0.00045 -0.00308 -0.00353 0.99940 Item Value Threshold Converged? Maximum Force 0.000175 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004269 0.001800 NO RMS Displacement 0.001692 0.001200 NO Predicted change in Energy=-4.637643D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.181164 -0.227808 -0.130173 2 6 0 -0.028717 -0.165399 1.059630 3 8 0 1.221859 -0.344976 1.640223 4 1 0 1.603265 0.513123 1.885614 5 6 0 -1.136889 0.025499 2.069755 6 1 0 -2.090833 0.179175 1.563208 7 1 0 -1.193930 -0.859217 2.713657 8 1 0 -0.920559 0.879604 2.722272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201152 0.000000 3 O 2.261969 1.390423 0.000000 4 H 2.792232 1.950899 0.970578 0.000000 5 C 2.411899 1.511568 2.425992 2.789287 0.000000 6 H 2.584572 2.150498 3.354786 3.723147 1.090970 7 H 3.084112 2.138904 2.693091 3.223859 1.095713 8 H 3.147938 2.156801 2.694509 2.684025 1.096391 6 7 8 6 H 0.000000 7 H 1.790594 0.000000 8 H 1.789853 1.760200 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7326281 9.4394459 5.2625119 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9283071986 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000622 -0.001947 -0.000194 Rot= 1.000000 0.000359 -0.000095 -0.000251 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059420914 A.U. after 8 cycles NFock= 8 Conv=0.51D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000309877 -0.001815430 0.000167818 2 6 0.000277740 0.002621035 0.000265479 3 8 0.000942414 -0.000636711 -0.002283734 4 1 -0.000901703 -0.000153693 0.001861447 5 6 0.000018118 -0.000016841 -0.000014667 6 1 -0.000018657 -0.000007632 0.000000778 7 1 -0.000015141 0.000011028 0.000001850 8 1 0.000007104 -0.000001756 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.002621035 RMS 0.000940960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002207909 RMS 0.000562140 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 18 out of 61 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= -4.67D-07 DEPred=-4.64D-07 R= 1.01D+00 Trust test= 1.01D+00 RLast= 7.94D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00147 0.03529 0.05993 0.06914 0.12404 Eigenvalues --- 0.13229 0.14230 0.15900 0.21352 0.24534 Eigenvalues --- 0.32302 0.34120 0.34301 0.35346 0.39490 Eigenvalues --- 0.54278 0.963541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.44308414D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90351 0.09649 Iteration 1 RMS(Cart)= 0.00019119 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26985 -0.00003 0.00000 -0.00001 -0.00001 2.26984 R2 2.62752 -0.00004 0.00006 -0.00016 -0.00010 2.62742 R3 2.85645 -0.00000 -0.00003 0.00002 -0.00002 2.85643 R4 1.83413 -0.00002 -0.00002 -0.00001 -0.00003 1.83410 R5 2.06163 0.00001 0.00003 0.00001 0.00004 2.06167 R6 2.07060 -0.00001 -0.00002 0.00000 -0.00002 2.07058 R7 2.07188 0.00000 -0.00001 0.00002 0.00001 2.07189 A1 2.11889 0.00001 -0.00003 -0.00006 -0.00009 2.11880 A2 2.18397 -0.00007 0.00003 -0.00007 -0.00004 2.18393 A3 1.97867 0.00001 -0.00000 0.00012 0.00012 1.97879 A4 1.92286 -0.00001 -0.00014 0.00010 -0.00004 1.92281 A5 1.92683 0.00001 0.00008 -0.00003 0.00005 1.92688 A6 1.90594 0.00002 -0.00009 0.00026 0.00017 1.90611 A7 1.92991 -0.00001 -0.00002 -0.00006 -0.00008 1.92983 A8 1.91885 -0.00002 0.00006 -0.00015 -0.00010 1.91876 A9 1.91679 0.00000 -0.00007 0.00008 0.00001 1.91680 A10 1.86453 -0.00001 0.00004 -0.00010 -0.00006 1.86447 D1 1.78024 0.00221 0.00000 0.00000 -0.00000 1.78024 D2 -1.42017 0.00136 -0.00007 0.00002 -0.00005 -1.42023 D3 -0.07880 -0.00044 0.00022 0.00008 0.00030 -0.07851 D4 2.03282 -0.00044 0.00029 0.00004 0.00032 2.03314 D5 -2.20358 -0.00044 0.00027 0.00003 0.00030 -2.20327 D6 3.12418 0.00044 0.00029 0.00006 0.00035 3.12453 D7 -1.04739 0.00044 0.00036 0.00002 0.00038 -1.04701 D8 0.99940 0.00044 0.00034 0.00002 0.00036 0.99976 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000455 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-9.399340D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3904 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5116 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9706 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0964 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.4035 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.1322 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 113.3693 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1715 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.399 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.2021 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.5758 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9421 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8238 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.8299 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 102.0001 -DE/DX = 0.0022 ! ! D2 D(5,2,3,4) -81.3699 -DE/DX = 0.0014 ! ! D3 D(1,2,5,6) -4.5151 -DE/DX = -0.0004 ! ! D4 D(1,2,5,7) 116.472 -DE/DX = -0.0004 ! ! D5 D(1,2,5,8) -126.2556 -DE/DX = -0.0004 ! ! D6 D(3,2,5,6) 179.0021 -DE/DX = 0.0004 ! ! D7 D(3,2,5,7) -60.0107 -DE/DX = 0.0004 ! ! D8 D(3,2,5,8) 57.2616 -DE/DX = 0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01477059 RMS(Int)= 0.01295134 Iteration 2 RMS(Cart)= 0.00036587 RMS(Int)= 0.01294543 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.01294543 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01294543 Iteration 1 RMS(Cart)= 0.00568935 RMS(Int)= 0.00493864 Iteration 2 RMS(Cart)= 0.00217787 RMS(Int)= 0.00548972 Iteration 3 RMS(Cart)= 0.00083113 RMS(Int)= 0.00594633 Iteration 4 RMS(Cart)= 0.00031682 RMS(Int)= 0.00614726 Iteration 5 RMS(Cart)= 0.00012072 RMS(Int)= 0.00622724 Iteration 6 RMS(Cart)= 0.00004599 RMS(Int)= 0.00625817 Iteration 7 RMS(Cart)= 0.00001752 RMS(Int)= 0.00627003 Iteration 8 RMS(Cart)= 0.00000667 RMS(Int)= 0.00627455 Iteration 9 RMS(Cart)= 0.00000254 RMS(Int)= 0.00627628 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00627693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.196502 -0.239335 -0.137505 2 6 0 -0.028128 -0.153014 1.048668 3 8 0 1.224118 -0.345192 1.621463 4 1 0 1.585038 0.501873 1.928863 5 6 0 -1.130402 0.029567 2.066745 6 1 0 -2.089697 0.172510 1.567158 7 1 0 -1.173910 -0.853896 2.713409 8 1 0 -0.917484 0.887487 2.715384 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201169 0.000000 3 O 2.263478 1.390376 0.000000 4 H 2.827215 1.950877 0.970709 0.000000 5 C 2.408982 1.511564 2.425383 2.759655 0.000000 6 H 2.580636 2.150550 3.354450 3.707154 1.090994 7 H 3.075828 2.139022 2.683592 3.172604 1.095707 8 H 3.150955 2.156742 2.702336 2.651401 1.096400 6 7 8 6 H 0.000000 7 H 1.790549 0.000000 8 H 1.789888 1.760163 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6992042 9.4763768 5.2627941 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9385478748 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.017598 -0.008631 -0.016331 Rot= 0.999994 0.001839 -0.003043 0.000011 Ang= 0.41 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059821265 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001157361 -0.000782210 0.000249078 2 6 -0.001268139 -0.002636252 0.001340078 3 8 0.001495955 0.001424600 -0.005289674 4 1 -0.001358222 -0.000510894 0.003228148 5 6 0.000150246 0.002186918 0.000402496 6 1 0.000072529 0.000233942 0.000046692 7 1 0.000214579 -0.000069312 -0.000322503 8 1 -0.000464309 0.000153209 0.000345685 ------------------------------------------------------------------- Cartesian Forces: Max 0.005289674 RMS 0.001616126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003612246 RMS 0.001086124 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 19 out of 61 All 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 0.03524 0.05993 0.06913 0.12404 Eigenvalues --- 0.13224 0.14230 0.15900 0.21335 0.24527 Eigenvalues --- 0.32302 0.34120 0.34301 0.35345 0.39503 Eigenvalues --- 0.54278 0.963541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.02425666D-04 EMin= 1.47001370D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01554979 RMS(Int)= 0.00030604 Iteration 2 RMS(Cart)= 0.00026255 RMS(Int)= 0.00015951 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015951 Iteration 1 RMS(Cart)= 0.00001839 RMS(Int)= 0.00001597 Iteration 2 RMS(Cart)= 0.00000704 RMS(Int)= 0.00001776 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00001924 Iteration 4 RMS(Cart)= 0.00000103 RMS(Int)= 0.00001990 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00002016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26988 -0.00035 0.00000 -0.00014 -0.00014 2.26974 R2 2.62743 -0.00085 0.00000 -0.00360 -0.00360 2.62383 R3 2.85644 0.00064 0.00000 0.00147 0.00147 2.85791 R4 1.83437 0.00007 0.00000 -0.00020 -0.00020 1.83418 R5 2.06168 -0.00005 0.00000 0.00007 0.00007 2.06175 R6 2.07059 -0.00014 0.00000 -0.00016 -0.00016 2.07042 R7 2.07189 0.00023 0.00000 0.00038 0.00038 2.07228 A1 2.12133 -0.00196 0.00000 -0.00620 -0.00665 2.11468 A2 2.17922 0.00106 0.00000 0.00443 0.00400 2.18322 A3 1.97796 0.00099 0.00000 0.00674 0.00630 1.98425 A4 1.92274 0.00030 0.00000 -0.00160 -0.00160 1.92114 A5 1.92688 -0.00005 0.00000 -0.00094 -0.00094 1.92594 A6 1.90611 -0.00064 0.00000 0.00180 0.00180 1.90791 A7 1.92983 0.00090 0.00000 0.00162 0.00162 1.93145 A8 1.91876 0.00021 0.00000 -0.00115 -0.00115 1.91760 A9 1.91680 -0.00040 0.00000 -0.00182 -0.00182 1.91498 A10 1.86447 -0.00002 0.00000 0.00055 0.00055 1.86502 D1 1.88495 0.00247 0.00000 0.00000 0.00000 1.88496 D2 -1.35559 0.00361 0.00000 0.05273 0.05252 -1.30308 D3 -0.09918 0.00050 0.00000 0.01801 0.01809 -0.08109 D4 2.01247 0.00031 0.00000 0.01715 0.01722 2.02970 D5 -2.22394 0.00044 0.00000 0.01986 0.01993 -2.20401 D6 -3.13798 -0.00048 0.00000 -0.03606 -0.03614 3.10907 D7 -1.02633 -0.00067 0.00000 -0.03693 -0.03700 -1.06333 D8 1.02044 -0.00055 0.00000 -0.03422 -0.03429 0.98615 Item Value Threshold Converged? Maximum Force 0.002090 0.000450 NO RMS Force 0.000904 0.000300 NO Maximum Displacement 0.037161 0.001800 NO RMS Displacement 0.015506 0.001200 NO Predicted change in Energy=-1.515607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.192273 -0.239568 -0.139096 2 6 0 -0.028408 -0.172679 1.048886 3 8 0 1.230272 -0.338703 1.611031 4 1 0 1.565422 0.512691 1.934875 5 6 0 -1.127629 0.026828 2.068241 6 1 0 -2.084584 0.184086 1.568390 7 1 0 -1.186088 -0.855236 2.715490 8 1 0 -0.903679 0.882581 2.716368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201094 0.000000 3 O 2.257522 1.388469 0.000000 4 H 2.820770 1.948077 0.970604 0.000000 5 C 2.412093 1.512340 2.429475 2.739776 0.000000 6 H 2.583763 2.150587 3.356098 3.683047 1.091029 7 H 3.084700 2.140952 2.706554 3.170393 1.095622 8 H 3.149443 2.158743 2.695747 2.616106 1.096601 6 7 8 6 H 0.000000 7 H 1.789783 0.000000 8 H 1.788934 1.760615 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7478049 9.4413874 5.2629163 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9666580622 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000210 -0.005570 -0.004804 Rot= 0.999999 0.000375 -0.000871 -0.001359 Ang= 0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059971563 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000758208 -0.003444291 0.000109477 2 6 0.000527676 0.004710789 0.000366184 3 8 0.001791908 -0.000667150 -0.004116084 4 1 -0.001605946 -0.000660201 0.003595583 5 6 -0.000033954 0.000079225 0.000066213 6 1 0.000078768 0.000028786 -0.000011246 7 1 0.000052976 -0.000053655 -0.000006830 8 1 -0.000053221 0.000006497 -0.000003296 ------------------------------------------------------------------- Cartesian Forces: Max 0.004710789 RMS 0.001727510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004236587 RMS 0.001082495 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 19 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.50D-04 DEPred=-1.52D-04 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 8.81D-02 DXNew= 4.6470D-01 2.6426D-01 Trust test= 9.92D-01 RLast= 8.81D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.03541 0.05986 0.06910 0.12400 Eigenvalues --- 0.13222 0.14235 0.15740 0.21349 0.24642 Eigenvalues --- 0.32594 0.34121 0.34319 0.35332 0.39500 Eigenvalues --- 0.54269 0.964431000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.01523859D-07 EMin= 1.47118336D-03 Quartic linear search produced a step of -0.00173. Iteration 1 RMS(Cart)= 0.00057584 RMS(Int)= 0.00000037 Iteration 2 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000028 Iteration 1 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26974 0.00019 0.00000 0.00012 0.00012 2.26986 R2 2.62383 0.00012 0.00001 0.00016 0.00016 2.62399 R3 2.85791 0.00001 -0.00000 0.00016 0.00016 2.85806 R4 1.83418 0.00007 0.00000 0.00009 0.00009 1.83427 R5 2.06175 -0.00006 -0.00000 -0.00014 -0.00014 2.06160 R6 2.07042 0.00004 0.00000 0.00010 0.00011 2.07053 R7 2.07228 -0.00001 -0.00000 -0.00007 -0.00007 2.07220 A1 2.11468 0.00032 0.00001 0.00090 0.00091 2.11559 A2 2.18322 -0.00020 -0.00001 -0.00027 -0.00028 2.18294 A3 1.98425 -0.00020 -0.00001 -0.00061 -0.00062 1.98363 A4 1.92114 0.00011 0.00000 0.00063 0.00064 1.92178 A5 1.92594 -0.00006 0.00000 -0.00043 -0.00043 1.92551 A6 1.90791 -0.00009 -0.00000 -0.00060 -0.00060 1.90731 A7 1.93145 0.00009 -0.00000 0.00057 0.00057 1.93202 A8 1.91760 0.00007 0.00000 0.00033 0.00033 1.91793 A9 1.91498 -0.00002 0.00000 -0.00017 -0.00017 1.91481 A10 1.86502 0.00002 -0.00000 0.00033 0.00033 1.86535 D1 1.88496 0.00424 -0.00000 0.00000 -0.00000 1.88496 D2 -1.30308 0.00264 -0.00009 0.00034 0.00025 -1.30283 D3 -0.08109 -0.00083 -0.00003 -0.00051 -0.00054 -0.08163 D4 2.02970 -0.00084 -0.00003 -0.00076 -0.00079 2.02891 D5 -2.20401 -0.00081 -0.00003 -0.00038 -0.00042 -2.20443 D6 3.10907 0.00082 0.00006 -0.00090 -0.00083 3.10824 D7 -1.06333 0.00082 0.00006 -0.00115 -0.00108 -1.06441 D8 0.98615 0.00084 0.00006 -0.00077 -0.00071 0.98543 Item Value Threshold Converged? Maximum Force 0.000265 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-3.388069D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2011 -DE/DX = 0.0002 ! ! R2 R(2,3) 1.3885 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.5123 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9706 -DE/DX = 0.0001 ! ! R5 R(5,6) 1.091 -DE/DX = -0.0001 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.1623 -DE/DX = 0.0003 ! ! A2 A(1,2,5) 125.0893 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 113.6892 -DE/DX = -0.0002 ! ! A4 A(2,3,4) 110.0732 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 110.3484 -DE/DX = -0.0001 ! ! A6 A(2,5,7) 109.3151 -DE/DX = -0.0001 ! ! A7 A(2,5,8) 110.6637 -DE/DX = 0.0001 ! ! A8 A(6,5,7) 109.8705 -DE/DX = 0.0001 ! ! A9 A(6,5,8) 109.72 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.8579 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 108.0001 -DE/DX = 0.0042 ! ! D2 D(5,2,3,4) -74.6608 -DE/DX = 0.0026 ! ! D3 D(1,2,5,6) -4.6461 -DE/DX = -0.0008 ! ! D4 D(1,2,5,7) 116.293 -DE/DX = -0.0008 ! ! D5 D(1,2,5,8) -126.2806 -DE/DX = -0.0008 ! ! D6 D(3,2,5,6) 178.1366 -DE/DX = 0.0008 ! ! D7 D(3,2,5,7) -60.9243 -DE/DX = 0.0008 ! ! D8 D(3,2,5,8) 56.5021 -DE/DX = 0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01491560 RMS(Int)= 0.01295894 Iteration 2 RMS(Cart)= 0.00036045 RMS(Int)= 0.01295302 Iteration 3 RMS(Cart)= 0.00000341 RMS(Int)= 0.01295302 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01295302 Iteration 1 RMS(Cart)= 0.00574556 RMS(Int)= 0.00494858 Iteration 2 RMS(Cart)= 0.00220149 RMS(Int)= 0.00550115 Iteration 3 RMS(Cart)= 0.00084129 RMS(Int)= 0.00595970 Iteration 4 RMS(Cart)= 0.00032118 RMS(Int)= 0.00616183 Iteration 5 RMS(Cart)= 0.00012257 RMS(Int)= 0.00624242 Iteration 6 RMS(Cart)= 0.00004677 RMS(Int)= 0.00627364 Iteration 7 RMS(Cart)= 0.00001785 RMS(Int)= 0.00628563 Iteration 8 RMS(Cart)= 0.00000681 RMS(Int)= 0.00629021 Iteration 9 RMS(Cart)= 0.00000260 RMS(Int)= 0.00629196 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00629263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.207490 -0.251797 -0.146305 2 6 0 -0.027954 -0.159704 1.037807 3 8 0 1.232529 -0.335958 1.592979 4 1 0 1.547290 0.497919 1.977729 5 6 0 -1.121208 0.031276 2.065307 6 1 0 -2.083371 0.177169 1.572203 7 1 0 -1.165105 -0.849964 2.714932 8 1 0 -0.901659 0.891059 2.709533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201181 0.000000 3 O 2.259611 1.388560 0.000000 4 H 2.855319 1.948670 0.970803 0.000000 5 C 2.409614 1.512427 2.428586 2.710407 0.000000 6 H 2.579963 2.150303 3.355432 3.667292 1.090960 7 H 3.075956 2.140636 2.696596 3.117266 1.095684 8 H 3.153379 2.159197 2.703150 2.586010 1.096565 6 7 8 6 H 0.000000 7 H 1.789985 0.000000 8 H 1.788743 1.760850 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7104157 9.4807922 5.2615951 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9693754989 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.017616 -0.008797 -0.016178 Rot= 0.999993 0.002164 -0.003017 -0.000431 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.060698210 A.U. after 11 cycles NFock= 11 Conv=0.98D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000820487 -0.002269393 0.000335652 2 6 -0.000651479 -0.000536484 0.001597507 3 8 0.001879311 0.001636988 -0.006956577 4 1 -0.002065191 -0.001252224 0.004572775 5 6 0.000178355 0.002124748 0.000404948 6 1 0.000099565 0.000217437 0.000034941 7 1 0.000200225 -0.000082843 -0.000314739 8 1 -0.000461272 0.000161771 0.000325493 ------------------------------------------------------------------- Cartesian Forces: Max 0.006956577 RMS 0.001998007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004631087 RMS 0.001385682 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 20 out of 61 All 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 0.03535 0.05986 0.06913 0.12401 Eigenvalues --- 0.13218 0.14234 0.15740 0.21337 0.24636 Eigenvalues --- 0.32596 0.34121 0.34319 0.35332 0.39513 Eigenvalues --- 0.54269 0.964421000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80968114D-04 EMin= 1.47086705D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01371417 RMS(Int)= 0.00027813 Iteration 2 RMS(Cart)= 0.00023366 RMS(Int)= 0.00014791 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00014791 Iteration 1 RMS(Cart)= 0.00001552 RMS(Int)= 0.00001338 Iteration 2 RMS(Cart)= 0.00000595 RMS(Int)= 0.00001488 Iteration 3 RMS(Cart)= 0.00000228 RMS(Int)= 0.00001613 Iteration 4 RMS(Cart)= 0.00000087 RMS(Int)= 0.00001668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26990 -0.00028 0.00000 0.00013 0.00013 2.27003 R2 2.62400 -0.00117 0.00000 -0.00417 -0.00417 2.61983 R3 2.85807 0.00060 0.00000 0.00162 0.00162 2.85969 R4 1.83455 0.00007 0.00000 -0.00006 -0.00006 1.83449 R5 2.06162 -0.00007 0.00000 -0.00013 -0.00013 2.06149 R6 2.07054 -0.00013 0.00000 -0.00010 -0.00010 2.07045 R7 2.07221 0.00023 0.00000 0.00035 0.00035 2.07256 A1 2.11775 -0.00179 0.00000 -0.00530 -0.00571 2.11203 A2 2.17896 0.00094 0.00000 0.00394 0.00353 2.18248 A3 1.98294 0.00087 0.00000 0.00554 0.00513 1.98807 A4 1.92170 0.00017 0.00000 -0.00135 -0.00135 1.92036 A5 1.92551 -0.00009 0.00000 -0.00156 -0.00156 1.92395 A6 1.90731 -0.00061 0.00000 0.00134 0.00134 1.90865 A7 1.93201 0.00089 0.00000 0.00202 0.00202 1.93403 A8 1.91793 0.00021 0.00000 -0.00057 -0.00057 1.91736 A9 1.91481 -0.00038 0.00000 -0.00225 -0.00225 1.91256 A10 1.86535 -0.00001 0.00000 0.00112 0.00111 1.86646 D1 1.98967 0.00428 0.00000 0.00000 0.00000 1.98968 D2 -1.23806 0.00463 0.00000 0.05101 0.05083 -1.18723 D3 -0.10232 0.00012 0.00000 0.02078 0.02084 -0.08147 D4 2.00822 -0.00008 0.00000 0.01995 0.02001 2.02823 D5 -2.22512 0.00007 0.00000 0.02332 0.02338 -2.20173 D6 3.12893 -0.00009 0.00000 -0.03178 -0.03184 3.09709 D7 -1.04372 -0.00029 0.00000 -0.03261 -0.03267 -1.07639 D8 1.00613 -0.00014 0.00000 -0.02924 -0.02930 0.97683 Item Value Threshold Converged? Maximum Force 0.001993 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.035119 0.001800 NO RMS Displacement 0.013676 0.001200 NO Predicted change in Energy=-1.404798D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.203993 -0.249831 -0.148313 2 6 0 -0.028196 -0.177834 1.037820 3 8 0 1.237504 -0.329484 1.582781 4 1 0 1.528706 0.504939 1.984446 5 6 0 -1.118288 0.028751 2.066919 6 1 0 -2.078341 0.185756 1.573263 7 1 0 -1.174135 -0.850465 2.718281 8 1 0 -0.890224 0.888168 2.708989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201250 0.000000 3 O 2.254095 1.386353 0.000000 4 H 2.849665 1.945822 0.970771 0.000000 5 C 2.412633 1.513282 2.431558 2.690750 0.000000 6 H 2.582003 2.149881 3.355650 3.644412 1.090893 7 H 3.085336 2.142325 2.716023 3.111428 1.095634 8 H 3.151211 2.161540 2.697822 2.554026 1.096752 6 7 8 6 H 0.000000 7 H 1.789528 0.000000 8 H 1.787422 1.761686 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7547468 9.4524767 5.2625434 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0033886300 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000454 -0.002302 -0.004681 Rot= 0.999999 -0.000026 -0.000874 -0.001248 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.060838162 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000879143 -0.004831966 0.000353141 2 6 0.000754235 0.006588116 0.000578280 3 8 0.002398245 -0.000211744 -0.005770835 4 1 -0.002243904 -0.001552300 0.004840914 5 6 -0.000024928 0.000012694 -0.000005984 6 1 0.000012764 0.000001818 -0.000007604 7 1 -0.000002177 -0.000005250 0.000006998 8 1 -0.000015093 -0.000001369 0.000005090 ------------------------------------------------------------------- Cartesian Forces: Max 0.006588116 RMS 0.002402530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005907945 RMS 0.001505190 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 20 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.40D-04 DEPred=-1.40D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.37D-02 DXNew= 4.6470D-01 2.5124D-01 Trust test= 9.96D-01 RLast= 8.37D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.03557 0.05980 0.06916 0.12394 Eigenvalues --- 0.13227 0.14234 0.15704 0.21352 0.24669 Eigenvalues --- 0.32602 0.34121 0.34315 0.35328 0.39479 Eigenvalues --- 0.54270 0.964681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.03911573D-07 EMin= 1.47158704D-03 Quartic linear search produced a step of 0.00068. Iteration 1 RMS(Cart)= 0.00034284 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27003 0.00007 0.00000 0.00010 0.00010 2.27014 R2 2.61983 -0.00003 -0.00000 -0.00028 -0.00028 2.61954 R3 2.85969 0.00002 0.00000 0.00018 0.00018 2.85987 R4 1.83449 -0.00000 -0.00000 -0.00002 -0.00002 1.83448 R5 2.06149 -0.00001 -0.00000 -0.00003 -0.00003 2.06146 R6 2.07045 0.00001 -0.00000 0.00003 0.00003 2.07048 R7 2.07256 -0.00000 0.00000 -0.00001 -0.00001 2.07255 A1 2.11203 0.00020 -0.00000 0.00050 0.00050 2.11253 A2 2.18248 -0.00024 0.00000 -0.00060 -0.00060 2.18188 A3 1.98807 -0.00004 0.00000 0.00010 0.00011 1.98818 A4 1.92036 0.00005 -0.00000 0.00041 0.00041 1.92077 A5 1.92395 -0.00002 -0.00000 -0.00028 -0.00028 1.92368 A6 1.90865 0.00001 0.00000 0.00011 0.00011 1.90876 A7 1.93403 0.00003 0.00000 0.00020 0.00020 1.93423 A8 1.91736 0.00001 -0.00000 -0.00002 -0.00002 1.91734 A9 1.91256 -0.00000 -0.00000 0.00000 -0.00000 1.91256 A10 1.86646 -0.00001 0.00000 -0.00001 -0.00001 1.86645 D1 1.98968 0.00591 0.00000 0.00000 -0.00000 1.98968 D2 -1.18723 0.00367 0.00003 0.00016 0.00019 -1.18704 D3 -0.08147 -0.00117 0.00001 -0.00025 -0.00024 -0.08171 D4 2.02823 -0.00117 0.00001 -0.00038 -0.00036 2.02787 D5 -2.20173 -0.00116 0.00002 -0.00021 -0.00019 -2.20192 D6 3.09709 0.00117 -0.00002 -0.00045 -0.00047 3.09662 D7 -1.07639 0.00116 -0.00002 -0.00057 -0.00059 -1.07698 D8 0.97683 0.00117 -0.00002 -0.00040 -0.00042 0.97641 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000864 0.001800 YES RMS Displacement 0.000343 0.001200 YES Predicted change in Energy=-8.306110D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0001 ! ! R2 R(2,3) 1.3864 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5133 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9708 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0909 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.0105 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 125.047 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 113.9082 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.0283 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 110.2344 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.3574 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.8116 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.8565 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.5815 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.9404 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 114.0001 -DE/DX = 0.0059 ! ! D2 D(5,2,3,4) -68.0232 -DE/DX = 0.0037 ! ! D3 D(1,2,5,6) -4.6679 -DE/DX = -0.0012 ! ! D4 D(1,2,5,7) 116.2091 -DE/DX = -0.0012 ! ! D5 D(1,2,5,8) -126.15 -DE/DX = -0.0012 ! ! D6 D(3,2,5,6) 177.4503 -DE/DX = 0.0012 ! ! D7 D(3,2,5,7) -61.6727 -DE/DX = 0.0012 ! ! D8 D(3,2,5,8) 55.9683 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01503263 RMS(Int)= 0.01296492 Iteration 2 RMS(Cart)= 0.00035608 RMS(Int)= 0.01295898 Iteration 3 RMS(Cart)= 0.00000322 RMS(Int)= 0.01295898 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01295898 Iteration 1 RMS(Cart)= 0.00579020 RMS(Int)= 0.00495667 Iteration 2 RMS(Cart)= 0.00222020 RMS(Int)= 0.00551046 Iteration 3 RMS(Cart)= 0.00084938 RMS(Int)= 0.00597059 Iteration 4 RMS(Cart)= 0.00032468 RMS(Int)= 0.00617370 Iteration 5 RMS(Cart)= 0.00012407 RMS(Int)= 0.00625480 Iteration 6 RMS(Cart)= 0.00004741 RMS(Int)= 0.00628627 Iteration 7 RMS(Cart)= 0.00001811 RMS(Int)= 0.00629836 Iteration 8 RMS(Cart)= 0.00000692 RMS(Int)= 0.00630299 Iteration 9 RMS(Cart)= 0.00000264 RMS(Int)= 0.00630476 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00630544 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00630569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.218061 -0.261528 -0.154825 2 6 0 -0.027538 -0.163821 1.027268 3 8 0 1.240080 -0.324293 1.564820 4 1 0 1.511180 0.486095 2.025745 5 6 0 -1.112260 0.033272 2.064018 6 1 0 -2.077635 0.177486 1.576901 7 1 0 -1.153094 -0.844508 2.718465 8 1 0 -0.889640 0.897299 2.701793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201329 0.000000 3 O 2.255503 1.386207 0.000000 4 H 2.881683 1.946021 0.970914 0.000000 5 C 2.410346 1.513379 2.431164 2.662508 0.000000 6 H 2.578686 2.149764 3.355468 3.629916 1.090885 7 H 3.077329 2.142512 2.707177 3.057568 1.095658 8 H 3.155023 2.161765 2.705680 2.527858 1.096749 6 7 8 6 H 0.000000 7 H 1.789530 0.000000 8 H 1.787413 1.761697 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7263379 9.4870610 5.2606431 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0107703077 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.016763 -0.007262 -0.015696 Rot= 0.999993 0.002198 -0.002931 -0.000810 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.061824778 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000571423 -0.003417264 0.000451978 2 6 -0.000191102 0.001043851 0.001687345 3 8 0.002078159 0.002266531 -0.008019150 4 1 -0.002531088 -0.002212085 0.005465837 5 6 0.000241033 0.002064866 0.000398355 6 1 0.000107764 0.000186226 0.000023386 7 1 0.000168624 -0.000096798 -0.000305991 8 1 -0.000444814 0.000164672 0.000298239 ------------------------------------------------------------------- Cartesian Forces: Max 0.008019150 RMS 0.002381283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005661516 RMS 0.001661800 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 21 out of 61 All 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 0.03551 0.05979 0.06917 0.12395 Eigenvalues --- 0.13223 0.14233 0.15704 0.21342 0.24664 Eigenvalues --- 0.32610 0.34121 0.34316 0.35328 0.39493 Eigenvalues --- 0.54270 0.964681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.59627384D-04 EMin= 1.47117322D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01226498 RMS(Int)= 0.00025582 Iteration 2 RMS(Cart)= 0.00021139 RMS(Int)= 0.00013644 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013644 Iteration 1 RMS(Cart)= 0.00001352 RMS(Int)= 0.00001159 Iteration 2 RMS(Cart)= 0.00000518 RMS(Int)= 0.00001289 Iteration 3 RMS(Cart)= 0.00000199 RMS(Int)= 0.00001397 Iteration 4 RMS(Cart)= 0.00000076 RMS(Int)= 0.00001445 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27018 -0.00026 0.00000 0.00030 0.00030 2.27048 R2 2.61955 -0.00141 0.00000 -0.00493 -0.00493 2.61462 R3 2.85987 0.00053 0.00000 0.00167 0.00167 2.86154 R4 1.83476 0.00004 0.00000 -0.00008 -0.00008 1.83468 R5 2.06147 -0.00008 0.00000 -0.00016 -0.00016 2.06131 R6 2.07049 -0.00011 0.00000 -0.00009 -0.00009 2.07041 R7 2.07256 0.00021 0.00000 0.00036 0.00036 2.07292 A1 2.11436 -0.00162 0.00000 -0.00482 -0.00521 2.10915 A2 2.17853 0.00085 0.00000 0.00337 0.00299 2.18152 A3 1.98762 0.00074 0.00000 0.00496 0.00457 1.99219 A4 1.92070 0.00009 0.00000 -0.00111 -0.00111 1.91959 A5 1.92368 -0.00012 0.00000 -0.00190 -0.00190 1.92178 A6 1.90876 -0.00057 0.00000 0.00163 0.00162 1.91039 A7 1.93422 0.00085 0.00000 0.00195 0.00195 1.93617 A8 1.91734 0.00019 0.00000 -0.00056 -0.00056 1.91678 A9 1.91256 -0.00036 0.00000 -0.00237 -0.00237 1.91019 A10 1.86645 0.00001 0.00000 0.00135 0.00134 1.86780 D1 2.09439 0.00566 0.00000 0.00000 0.00000 2.09440 D2 -1.12215 0.00540 0.00000 0.04913 0.04898 -1.07317 D3 -0.10241 -0.00018 0.00000 0.02320 0.02325 -0.07916 D4 2.00717 -0.00039 0.00000 0.02236 0.02240 2.02957 D5 -2.22262 -0.00022 0.00000 0.02617 0.02622 -2.19640 D6 3.11733 0.00022 0.00000 -0.02762 -0.02767 3.08966 D7 -1.05627 0.00001 0.00000 -0.02847 -0.02852 -1.08479 D8 0.99712 0.00018 0.00000 -0.02465 -0.02470 0.97242 Item Value Threshold Converged? Maximum Force 0.001897 0.000450 NO RMS Force 0.000846 0.000300 NO Maximum Displacement 0.032272 0.001800 NO RMS Displacement 0.012233 0.001200 NO Predicted change in Energy=-1.296093D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.214978 -0.257472 -0.156965 2 6 0 -0.027612 -0.180377 1.027314 3 8 0 1.244109 -0.317725 1.554769 4 1 0 1.494102 0.489583 2.032629 5 6 0 -1.109349 0.030846 2.065687 6 1 0 -2.072986 0.183073 1.577761 7 1 0 -1.159905 -0.844076 2.723198 8 1 0 -0.880348 0.896148 2.699793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201486 0.000000 3 O 2.250022 1.383600 0.000000 4 H 2.876347 1.942967 0.970873 0.000000 5 C 2.413133 1.514261 2.433373 2.643764 0.000000 6 H 2.579835 2.149102 3.354765 3.609012 1.090798 7 H 3.087448 2.144436 2.724254 3.049474 1.095613 8 H 3.151924 2.164082 2.701461 2.499684 1.096941 6 7 8 6 H 0.000000 7 H 1.789072 0.000000 8 H 1.786006 1.762692 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7709602 9.4624750 5.2625950 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0542519857 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000819 0.000821 -0.004429 Rot= 0.999999 -0.000406 -0.000858 -0.001169 Ang= -0.17 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.061953690 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000989977 -0.005856826 0.000499275 2 6 0.000797008 0.007841085 0.000573720 3 8 0.002812435 0.000583622 -0.006713311 4 1 -0.002595784 -0.002564157 0.005660732 5 6 -0.000006929 0.000011147 -0.000016826 6 1 0.000001917 -0.000007479 -0.000006733 7 1 -0.000009762 -0.000006009 0.000006010 8 1 -0.000008908 -0.000001382 -0.000002867 ------------------------------------------------------------------- Cartesian Forces: Max 0.007841085 RMS 0.002862512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007162530 RMS 0.001825078 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 21 out of 61 All 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-04 DEPred=-1.30D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 8.01D-02 DXNew= 4.6470D-01 2.4040D-01 Trust test= 9.95D-01 RLast= 8.01D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.03576 0.05973 0.06919 0.12388 Eigenvalues --- 0.13230 0.14232 0.15686 0.21355 0.24687 Eigenvalues --- 0.32639 0.34121 0.34315 0.35328 0.39475 Eigenvalues --- 0.54271 0.964851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.52820591D-07 EMin= 1.47171341D-03 Quartic linear search produced a step of -0.00257. Iteration 1 RMS(Cart)= 0.00079608 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27048 0.00004 -0.00000 0.00007 0.00007 2.27054 R2 2.61462 -0.00001 0.00001 -0.00022 -0.00021 2.61442 R3 2.86154 0.00000 -0.00000 0.00013 0.00013 2.86166 R4 1.83468 -0.00001 0.00000 -0.00003 -0.00003 1.83465 R5 2.06131 0.00000 0.00000 -0.00001 -0.00001 2.06130 R6 2.07041 0.00001 0.00000 0.00002 0.00002 2.07042 R7 2.07292 -0.00000 -0.00000 0.00000 0.00000 2.07292 A1 2.10915 0.00022 0.00001 0.00057 0.00058 2.10973 A2 2.18152 -0.00025 -0.00001 -0.00064 -0.00064 2.18087 A3 1.99219 -0.00004 -0.00001 0.00008 0.00007 1.99226 A4 1.91959 0.00006 0.00000 0.00050 0.00050 1.92009 A5 1.92178 -0.00002 0.00000 -0.00025 -0.00024 1.92154 A6 1.91039 0.00001 -0.00000 0.00024 0.00024 1.91062 A7 1.93617 0.00001 -0.00000 0.00005 0.00005 1.93622 A8 1.91678 -0.00000 0.00000 -0.00001 -0.00001 1.91677 A9 1.91019 0.00000 0.00001 -0.00006 -0.00006 1.91013 A10 1.86780 -0.00000 -0.00000 0.00004 0.00003 1.86783 D1 2.09440 0.00716 -0.00000 0.00000 -0.00000 2.09440 D2 -1.07317 0.00445 -0.00013 0.00037 0.00024 -1.07293 D3 -0.07916 -0.00141 -0.00006 0.00144 0.00139 -0.07777 D4 2.02957 -0.00142 -0.00006 0.00143 0.00137 2.03095 D5 -2.19640 -0.00141 -0.00007 0.00166 0.00159 -2.19481 D6 3.08966 0.00142 0.00007 0.00104 0.00111 3.09077 D7 -1.08479 0.00141 0.00007 0.00102 0.00110 -1.08370 D8 0.97242 0.00142 0.00006 0.00125 0.00131 0.97373 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001692 0.001800 YES RMS Displacement 0.000796 0.001200 YES Predicted change in Energy=-1.088507D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3836 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9709 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0969 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.8455 -DE/DX = 0.0002 ! ! A2 A(1,2,5) 124.9917 -DE/DX = -0.0002 ! ! A3 A(3,2,5) 114.1443 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.9842 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 110.1098 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.457 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.9344 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.8235 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.4459 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.0169 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 120.0001 -DE/DX = 0.0072 ! ! D2 D(5,2,3,4) -61.4883 -DE/DX = 0.0044 ! ! D3 D(1,2,5,6) -4.5354 -DE/DX = -0.0014 ! ! D4 D(1,2,5,7) 116.286 -DE/DX = -0.0014 ! ! D5 D(1,2,5,8) -125.8445 -DE/DX = -0.0014 ! ! D6 D(3,2,5,6) 177.0245 -DE/DX = 0.0014 ! ! D7 D(3,2,5,7) -62.1541 -DE/DX = 0.0014 ! ! D8 D(3,2,5,8) 55.7154 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01512280 RMS(Int)= 0.01296987 Iteration 2 RMS(Cart)= 0.00035264 RMS(Int)= 0.01296393 Iteration 3 RMS(Cart)= 0.00000306 RMS(Int)= 0.01296393 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01296393 Iteration 1 RMS(Cart)= 0.00582379 RMS(Int)= 0.00496318 Iteration 2 RMS(Cart)= 0.00223430 RMS(Int)= 0.00551796 Iteration 3 RMS(Cart)= 0.00085553 RMS(Int)= 0.00597936 Iteration 4 RMS(Cart)= 0.00032736 RMS(Int)= 0.00618328 Iteration 5 RMS(Cart)= 0.00012523 RMS(Int)= 0.00626479 Iteration 6 RMS(Cart)= 0.00004790 RMS(Int)= 0.00629645 Iteration 7 RMS(Cart)= 0.00001832 RMS(Int)= 0.00630863 Iteration 8 RMS(Cart)= 0.00000701 RMS(Int)= 0.00631330 Iteration 9 RMS(Cart)= 0.00000268 RMS(Int)= 0.00631509 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00631577 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00631603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.228127 -0.268035 -0.163095 2 6 0 -0.027003 -0.165233 1.017028 3 8 0 1.246622 -0.310534 1.537433 4 1 0 1.477410 0.466045 2.072711 5 6 0 -1.103671 0.035581 2.062809 6 1 0 -2.072821 0.172827 1.581398 7 1 0 -1.137646 -0.837202 2.724247 8 1 0 -0.881733 0.906551 2.691653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201545 0.000000 3 O 2.251329 1.383493 0.000000 4 H 2.906296 1.943254 0.971010 0.000000 5 C 2.411101 1.514331 2.433042 2.616749 0.000000 6 H 2.576919 2.148993 3.354739 3.596040 1.090800 7 H 3.080247 2.144683 2.714892 2.993571 1.095630 8 H 3.155383 2.164175 2.709873 2.478445 1.096946 6 7 8 6 H 0.000000 7 H 1.789082 0.000000 8 H 1.785975 1.762733 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7456109 9.4953837 5.2600185 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0614215594 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.015975 -0.005045 -0.015118 Rot= 0.999993 0.002109 -0.002802 -0.001080 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.063126205 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000413725 -0.004205830 0.000530150 2 6 0.000129220 0.002105770 0.001692489 3 8 0.002096738 0.003099509 -0.008477354 4 1 -0.002747187 -0.003210725 0.005878812 5 6 0.000270606 0.002010463 0.000387719 6 1 0.000114194 0.000153432 0.000012576 7 1 0.000139841 -0.000112503 -0.000291998 8 1 -0.000417137 0.000159885 0.000267605 ------------------------------------------------------------------- Cartesian Forces: Max 0.008477354 RMS 0.002649156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595385 RMS 0.001858637 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 22 out of 61 All 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 0.03570 0.05973 0.06920 0.12388 Eigenvalues --- 0.13226 0.14231 0.15686 0.21347 0.24684 Eigenvalues --- 0.32651 0.34121 0.34317 0.35329 0.39489 Eigenvalues --- 0.54271 0.964851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.38049838D-04 EMin= 1.47121017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01114529 RMS(Int)= 0.00023643 Iteration 2 RMS(Cart)= 0.00019174 RMS(Int)= 0.00012516 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012516 Iteration 1 RMS(Cart)= 0.00001162 RMS(Int)= 0.00000992 Iteration 2 RMS(Cart)= 0.00000446 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00000171 RMS(Int)= 0.00001196 Iteration 4 RMS(Cart)= 0.00000066 RMS(Int)= 0.00001237 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27059 -0.00023 0.00000 0.00040 0.00040 2.27099 R2 2.61442 -0.00156 0.00000 -0.00536 -0.00536 2.60907 R3 2.86167 0.00048 0.00000 0.00164 0.00164 2.86331 R4 1.83494 0.00002 0.00000 -0.00011 -0.00011 1.83483 R5 2.06131 -0.00009 0.00000 -0.00018 -0.00018 2.06113 R6 2.07044 -0.00009 0.00000 -0.00006 -0.00006 2.07038 R7 2.07293 0.00020 0.00000 0.00036 0.00036 2.07328 A1 2.11129 -0.00148 0.00000 -0.00438 -0.00474 2.10655 A2 2.17805 0.00079 0.00000 0.00293 0.00258 2.18063 A3 1.99181 0.00064 0.00000 0.00439 0.00404 1.99585 A4 1.92002 0.00003 0.00000 -0.00079 -0.00079 1.91923 A5 1.92154 -0.00013 0.00000 -0.00212 -0.00212 1.91942 A6 1.91062 -0.00053 0.00000 0.00192 0.00192 1.91254 A7 1.93621 0.00080 0.00000 0.00168 0.00168 1.93789 A8 1.91677 0.00017 0.00000 -0.00058 -0.00058 1.91619 A9 1.91013 -0.00032 0.00000 -0.00237 -0.00237 1.90776 A10 1.86783 0.00002 0.00000 0.00157 0.00156 1.86939 D1 2.19911 0.00660 0.00000 0.00000 0.00000 2.19912 D2 -1.00795 0.00589 0.00000 0.04716 0.04703 -0.96092 D3 -0.09848 -0.00039 0.00000 0.02578 0.02582 -0.07266 D4 2.01024 -0.00061 0.00000 0.02494 0.02498 2.03523 D5 -2.21552 -0.00042 0.00000 0.02907 0.02912 -2.18640 D6 3.11148 0.00045 0.00000 -0.02316 -0.02320 3.08828 D7 -1.06298 0.00023 0.00000 -0.02399 -0.02404 -1.08702 D8 0.99444 0.00041 0.00000 -0.01986 -0.01990 0.97454 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000815 0.000300 NO Maximum Displacement 0.028812 0.001800 NO RMS Displacement 0.011122 0.001200 NO Predicted change in Energy=-1.187475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.225389 -0.261861 -0.165361 2 6 0 -0.027002 -0.180188 1.017088 3 8 0 1.249758 -0.304012 1.527747 4 1 0 1.462163 0.466033 2.079703 5 6 0 -1.100883 0.033281 2.064480 6 1 0 -2.068780 0.175311 1.582153 7 1 0 -1.142235 -0.835751 2.730366 8 1 0 -0.874599 0.907187 2.688009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201755 0.000000 3 O 2.245985 1.380659 0.000000 4 H 2.901374 1.940197 0.970949 0.000000 5 C 2.413667 1.515196 2.434618 2.599368 0.000000 6 H 2.577405 2.148147 3.353417 3.577658 1.090704 7 H 3.091146 2.146818 2.729591 2.983436 1.095596 8 H 3.151168 2.166282 2.706678 2.454610 1.097134 6 7 8 6 H 0.000000 7 H 1.788609 0.000000 8 H 1.784552 1.763875 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7897956 9.4738863 5.2626682 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1111663694 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001037 0.003907 -0.004104 Rot= 0.999999 -0.000791 -0.000812 -0.001061 Ang= -0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.063244379 A.U. after 11 cycles NFock= 11 Conv=0.75D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001016310 -0.006514431 0.000591381 2 6 0.000780412 0.008557112 0.000527839 3 8 0.002981100 0.001535079 -0.007092810 4 1 -0.002718990 -0.003567873 0.006004026 5 6 -0.000014333 0.000013599 -0.000019698 6 1 -0.000001231 -0.000013701 -0.000005509 7 1 -0.000010559 -0.000007191 0.000006006 8 1 -0.000000089 -0.000002595 -0.000011235 ------------------------------------------------------------------- Cartesian Forces: Max 0.008557112 RMS 0.003133528 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007969191 RMS 0.002030841 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 22 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-04 DEPred=-1.19D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.72D-02 DXNew= 4.6470D-01 2.3160D-01 Trust test= 9.95D-01 RLast= 7.72D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00147 0.03590 0.05967 0.06922 0.12382 Eigenvalues --- 0.13231 0.14229 0.15689 0.21359 0.24696 Eigenvalues --- 0.32682 0.34122 0.34317 0.35329 0.39495 Eigenvalues --- 0.54272 0.965011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.11406105D-07 EMin= 1.47090231D-03 Quartic linear search produced a step of -0.00305. Iteration 1 RMS(Cart)= 0.00165417 RMS(Int)= 0.00000142 Iteration 2 RMS(Cart)= 0.00000144 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27099 0.00003 -0.00000 0.00005 0.00005 2.27103 R2 2.60907 0.00002 0.00002 -0.00013 -0.00012 2.60895 R3 2.86331 -0.00000 -0.00000 0.00011 0.00010 2.86341 R4 1.83483 -0.00001 0.00000 -0.00002 -0.00002 1.83481 R5 2.06113 0.00000 0.00000 -0.00001 -0.00001 2.06112 R6 2.07038 0.00001 0.00000 0.00000 0.00000 2.07038 R7 2.07328 -0.00001 -0.00000 0.00002 0.00002 2.07330 A1 2.10655 0.00021 0.00001 0.00057 0.00058 2.10713 A2 2.18063 -0.00023 -0.00001 -0.00062 -0.00063 2.18000 A3 1.99585 -0.00003 -0.00001 0.00007 0.00006 1.99590 A4 1.91923 0.00006 0.00000 0.00046 0.00046 1.91969 A5 1.91942 -0.00001 0.00001 -0.00021 -0.00020 1.91921 A6 1.91254 0.00001 -0.00001 0.00034 0.00033 1.91288 A7 1.93789 -0.00001 -0.00001 -0.00015 -0.00016 1.93773 A8 1.91619 -0.00001 0.00000 0.00008 0.00008 1.91627 A9 1.90776 0.00001 0.00001 -0.00011 -0.00011 1.90766 A10 1.86939 0.00000 -0.00000 0.00007 0.00007 1.86946 D1 2.19912 0.00797 -0.00000 0.00000 -0.00000 2.19912 D2 -0.96092 0.00496 -0.00014 0.00055 0.00041 -0.96051 D3 -0.07266 -0.00157 -0.00008 0.00312 0.00304 -0.06962 D4 2.03523 -0.00158 -0.00008 0.00330 0.00322 2.03844 D5 -2.18640 -0.00157 -0.00009 0.00350 0.00341 -2.18298 D6 3.08828 0.00158 0.00007 0.00252 0.00259 3.09088 D7 -1.08702 0.00158 0.00007 0.00270 0.00277 -1.08425 D8 0.97454 0.00159 0.00006 0.00291 0.00297 0.97751 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003557 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-1.265733D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.225892 -0.260051 -0.165513 2 6 0 -0.026916 -0.179902 1.016967 3 8 0 1.249698 -0.304687 1.527591 4 1 0 1.462676 0.464477 2.080535 5 6 0 -1.100869 0.033246 2.064428 6 1 0 -2.068971 0.173428 1.581989 7 1 0 -1.141033 -0.834891 2.731553 8 1 0 -0.875660 0.908380 2.686636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201779 0.000000 3 O 2.246321 1.380598 0.000000 4 H 2.901885 1.940435 0.970938 0.000000 5 C 2.413347 1.515250 2.434658 2.599612 0.000000 6 H 2.576549 2.148042 3.353374 3.578518 1.090697 7 H 3.092073 2.147108 2.728779 2.981858 1.095596 8 H 3.149949 2.166222 2.707778 2.456058 1.097142 6 7 8 6 H 0.000000 7 H 1.788652 0.000000 8 H 1.784486 1.763926 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7874801 9.4753217 5.2625351 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1098723147 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000230 0.002133 0.000015 Rot= 1.000000 -0.000355 -0.000026 0.000166 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.063244514 A.U. after 8 cycles NFock= 8 Conv=0.26D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000875229 -0.006542563 0.000602763 2 6 0.000616288 0.008624066 0.000589740 3 8 0.003019857 0.001488114 -0.007179742 4 1 -0.002760747 -0.003556365 0.005991391 5 6 0.000005489 -0.000005962 -0.000000826 6 1 -0.000003940 -0.000004792 -0.000000768 7 1 -0.000004595 -0.000002187 0.000001339 8 1 0.000002875 -0.000000310 -0.000003898 ------------------------------------------------------------------- Cartesian Forces: Max 0.008624066 RMS 0.003149641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007970462 RMS 0.002030372 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 22 out of 61 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= -1.35D-07 DEPred=-1.27D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 7.47D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00127 0.03590 0.05951 0.06913 0.13081 Eigenvalues --- 0.13116 0.14243 0.15720 0.21110 0.25007 Eigenvalues --- 0.33216 0.34127 0.34523 0.35279 0.40279 Eigenvalues --- 0.54222 0.969811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.08413228D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16529 -0.16529 Iteration 1 RMS(Cart)= 0.00027391 RMS(Int)= 0.00000098 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27103 -0.00001 0.00001 -0.00001 -0.00001 2.27103 R2 2.60895 -0.00001 -0.00002 0.00001 -0.00001 2.60894 R3 2.86341 -0.00000 0.00002 -0.00002 -0.00001 2.86340 R4 1.83481 -0.00001 -0.00000 -0.00001 -0.00001 1.83480 R5 2.06112 0.00000 -0.00000 0.00001 0.00001 2.06113 R6 2.07038 0.00000 0.00000 0.00000 0.00000 2.07038 R7 2.07330 -0.00000 0.00000 0.00000 0.00000 2.07330 A1 2.10713 0.00004 0.00010 -0.00008 0.00002 2.10715 A2 2.18000 -0.00008 -0.00010 0.00007 -0.00003 2.17997 A3 1.99590 -0.00001 0.00001 0.00000 0.00001 1.99592 A4 1.91969 -0.00002 0.00008 -0.00021 -0.00013 1.91956 A5 1.91921 0.00000 -0.00003 0.00003 -0.00001 1.91921 A6 1.91288 0.00001 0.00006 -0.00001 0.00005 1.91293 A7 1.93773 -0.00001 -0.00003 -0.00003 -0.00005 1.93768 A8 1.91627 -0.00000 0.00001 -0.00002 -0.00000 1.91626 A9 1.90766 0.00000 -0.00002 0.00001 -0.00001 1.90765 A10 1.86946 0.00000 0.00001 0.00001 0.00002 1.86949 D1 2.19912 0.00797 -0.00000 0.00000 0.00000 2.19912 D2 -0.96051 0.00495 0.00007 -0.00021 -0.00014 -0.96065 D3 -0.06962 -0.00158 0.00050 -0.00008 0.00042 -0.06920 D4 2.03844 -0.00158 0.00053 -0.00009 0.00044 2.03889 D5 -2.18298 -0.00158 0.00056 -0.00009 0.00047 -2.18251 D6 3.09088 0.00158 0.00043 0.00014 0.00057 3.09145 D7 -1.08425 0.00158 0.00046 0.00014 0.00059 -1.08365 D8 0.97751 0.00158 0.00049 0.00013 0.00062 0.97813 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000601 0.001800 YES RMS Displacement 0.000274 0.001200 YES Predicted change in Energy=-1.506793D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2018 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3806 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5153 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9709 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0971 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7297 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.9045 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 114.3569 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.9903 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.9628 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.5998 -DE/DX = 0.0 ! ! A7 A(2,5,8) 111.0236 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.7941 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.3008 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.1123 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 126.0 -DE/DX = 0.008 ! ! D2 D(5,2,3,4) -55.0331 -DE/DX = 0.005 ! ! D3 D(1,2,5,6) -3.9888 -DE/DX = -0.0016 ! ! D4 D(1,2,5,7) 116.7943 -DE/DX = -0.0016 ! ! D5 D(1,2,5,8) -125.0758 -DE/DX = -0.0016 ! ! D6 D(3,2,5,6) 177.0941 -DE/DX = 0.0016 ! ! D7 D(3,2,5,7) -62.1228 -DE/DX = 0.0016 ! ! D8 D(3,2,5,8) 56.0071 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01519030 RMS(Int)= 0.01297416 Iteration 2 RMS(Cart)= 0.00035003 RMS(Int)= 0.01296820 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.01296820 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01296820 Iteration 1 RMS(Cart)= 0.00584808 RMS(Int)= 0.00496838 Iteration 2 RMS(Cart)= 0.00224456 RMS(Int)= 0.00552395 Iteration 3 RMS(Cart)= 0.00086007 RMS(Int)= 0.00598640 Iteration 4 RMS(Cart)= 0.00032937 RMS(Int)= 0.00619097 Iteration 5 RMS(Cart)= 0.00012610 RMS(Int)= 0.00627281 Iteration 6 RMS(Cart)= 0.00004828 RMS(Int)= 0.00630464 Iteration 7 RMS(Cart)= 0.00001848 RMS(Int)= 0.00631689 Iteration 8 RMS(Cart)= 0.00000708 RMS(Int)= 0.00632159 Iteration 9 RMS(Cart)= 0.00000271 RMS(Int)= 0.00632339 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00632408 Iteration 11 RMS(Cart)= 0.00000040 RMS(Int)= 0.00632435 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.237501 -0.270969 -0.171070 2 6 0 -0.026403 -0.163864 1.007187 3 8 0 1.252170 -0.295107 1.511238 4 1 0 1.446401 0.437660 2.118145 5 6 0 -1.095615 0.038229 2.061667 6 1 0 -2.069093 0.162863 1.585794 7 1 0 -1.118686 -0.827740 2.732426 8 1 0 -0.878241 0.918929 2.678798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201800 0.000000 3 O 2.247190 1.380595 0.000000 4 H 2.928854 1.940414 0.971086 0.000000 5 C 2.411862 1.515251 2.434375 2.573826 0.000000 6 H 2.574783 2.148050 3.353518 3.566175 1.090710 7 H 3.084925 2.147152 2.719551 2.925448 1.095606 8 H 3.154069 2.166184 2.715830 2.439244 1.097148 6 7 8 6 H 0.000000 7 H 1.788667 0.000000 8 H 1.784495 1.763956 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7676500 9.5045691 5.2596371 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1180121624 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.014741 -0.004614 -0.014347 Rot= 0.999993 0.002301 -0.002612 -0.001464 Ang= 0.43 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.064525511 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000331413 -0.004616799 0.000564497 2 6 0.000310002 0.002618067 0.001605990 3 8 0.001944594 0.003987865 -0.008350312 4 1 -0.002718394 -0.004105538 0.005839271 5 6 0.000279165 0.001977185 0.000375171 6 1 0.000119878 0.000120864 0.000003527 7 1 0.000115740 -0.000128204 -0.000277234 8 1 -0.000382398 0.000146560 0.000239088 ------------------------------------------------------------------- Cartesian Forces: Max 0.008350312 RMS 0.002765229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007067559 RMS 0.001955525 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00127 0.03585 0.05951 0.06913 0.13078 Eigenvalues --- 0.13112 0.14242 0.15716 0.21102 0.25000 Eigenvalues --- 0.33215 0.34127 0.34522 0.35279 0.40302 Eigenvalues --- 0.54222 0.969811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.19416153D-04 EMin= 1.27158046D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01047797 RMS(Int)= 0.00022061 Iteration 2 RMS(Cart)= 0.00017451 RMS(Int)= 0.00011577 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011577 Iteration 1 RMS(Cart)= 0.00001015 RMS(Int)= 0.00000864 Iteration 2 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000961 Iteration 3 RMS(Cart)= 0.00000150 RMS(Int)= 0.00001042 Iteration 4 RMS(Cart)= 0.00000057 RMS(Int)= 0.00001078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27107 -0.00020 0.00000 0.00045 0.00045 2.27153 R2 2.60895 -0.00162 0.00000 -0.00545 -0.00545 2.60349 R3 2.86341 0.00043 0.00000 0.00157 0.00157 2.86498 R4 1.83509 0.00001 0.00000 -0.00013 -0.00013 1.83495 R5 2.06114 -0.00009 0.00000 -0.00020 -0.00020 2.06094 R6 2.07039 -0.00007 0.00000 -0.00003 -0.00003 2.07037 R7 2.07331 0.00018 0.00000 0.00032 0.00032 2.07362 A1 2.10848 -0.00136 0.00000 -0.00397 -0.00429 2.10418 A2 2.17757 0.00075 0.00000 0.00265 0.00232 2.17989 A3 1.99555 0.00055 0.00000 0.00382 0.00349 1.99904 A4 1.91950 0.00000 0.00000 -0.00019 -0.00019 1.91931 A5 1.91921 -0.00015 0.00000 -0.00222 -0.00222 1.91699 A6 1.91293 -0.00049 0.00000 0.00210 0.00210 1.91503 A7 1.93767 0.00074 0.00000 0.00132 0.00132 1.93899 A8 1.91626 0.00015 0.00000 -0.00064 -0.00064 1.91562 A9 1.90765 -0.00028 0.00000 -0.00219 -0.00220 1.90545 A10 1.86949 0.00004 0.00000 0.00172 0.00171 1.87120 D1 2.30383 0.00707 0.00000 0.00000 0.00000 2.30384 D2 -0.89560 0.00611 0.00000 0.04544 0.04533 -0.85027 D3 -0.08991 -0.00051 0.00000 0.02750 0.02754 -0.06237 D4 2.01818 -0.00073 0.00000 0.02664 0.02667 2.04485 D5 -2.20322 -0.00054 0.00000 0.03088 0.03091 -2.17230 D6 3.11216 0.00058 0.00000 -0.01976 -0.01980 3.09237 D7 -1.06294 0.00036 0.00000 -0.02062 -0.02066 -1.08360 D8 0.99885 0.00054 0.00000 -0.01638 -0.01642 0.98243 Item Value Threshold Converged? Maximum Force 0.001722 0.000450 NO RMS Force 0.000782 0.000300 NO Maximum Displacement 0.025728 0.001800 NO RMS Displacement 0.010462 0.001200 NO Predicted change in Energy=-1.094245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.235057 -0.263338 -0.173408 2 6 0 -0.026426 -0.177479 1.007271 3 8 0 1.254541 -0.288367 1.502154 4 1 0 1.433159 0.434826 2.125018 5 6 0 -1.093058 0.036071 2.063300 6 1 0 -2.065687 0.162931 1.586528 7 1 0 -1.121623 -0.825492 2.739477 8 1 0 -0.872816 0.920847 2.673844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202040 0.000000 3 O 2.242106 1.377709 0.000000 4 H 2.924575 1.937696 0.971015 0.000000 5 C 2.414264 1.516082 2.435439 2.558239 0.000000 6 H 2.574934 2.147091 3.351821 3.550468 1.090602 7 H 3.096274 2.149399 2.732330 2.914253 1.095592 8 H 3.148948 2.167986 2.713062 2.419700 1.097315 6 7 8 6 H 0.000000 7 H 1.788163 0.000000 8 H 1.783153 1.765195 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8101845 9.4856289 5.2625830 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1697966682 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001200 0.006114 -0.003753 Rot= 0.999999 -0.001037 -0.000749 -0.001012 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.064634435 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000971103 -0.006808037 0.000652179 2 6 0.000723271 0.008783924 0.000442665 3 8 0.002920651 0.002475395 -0.006945659 4 1 -0.002644134 -0.004434634 0.005891095 5 6 -0.000020952 0.000015494 -0.000022086 6 1 -0.000005887 -0.000019336 -0.000003454 7 1 -0.000011962 -0.000009046 0.000005611 8 1 0.000010116 -0.000003761 -0.000020351 ------------------------------------------------------------------- Cartesian Forces: Max 0.008783924 RMS 0.003226575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008327784 RMS 0.002122395 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 23 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.09D-04 DEPred=-1.09D-04 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 7.52D-02 DXNew= 4.6470D-01 2.2562D-01 Trust test= 9.95D-01 RLast= 7.52D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.03604 0.05946 0.06916 0.13073 Eigenvalues --- 0.13119 0.14241 0.15748 0.21117 0.25005 Eigenvalues --- 0.33232 0.34129 0.34524 0.35280 0.40324 Eigenvalues --- 0.54222 0.969931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.88044406D-07 EMin= 1.27014522D-03 Quartic linear search produced a step of -0.00320. Iteration 1 RMS(Cart)= 0.00280123 RMS(Int)= 0.00000388 Iteration 2 RMS(Cart)= 0.00000412 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27153 0.00001 -0.00000 0.00002 0.00002 2.27155 R2 2.60349 0.00004 0.00002 -0.00008 -0.00006 2.60343 R3 2.86498 -0.00001 -0.00001 0.00007 0.00007 2.86505 R4 1.83495 -0.00001 0.00000 -0.00002 -0.00002 1.83493 R5 2.06094 0.00000 0.00000 -0.00000 -0.00000 2.06094 R6 2.07037 0.00001 0.00000 -0.00001 -0.00001 2.07036 R7 2.07362 -0.00001 -0.00000 0.00003 0.00003 2.07365 A1 2.10418 0.00018 0.00001 0.00053 0.00055 2.10473 A2 2.17989 -0.00020 -0.00001 -0.00063 -0.00064 2.17925 A3 1.99904 -0.00002 -0.00001 0.00011 0.00010 1.99914 A4 1.91931 0.00004 0.00000 0.00016 0.00016 1.91947 A5 1.91699 -0.00000 0.00001 -0.00018 -0.00018 1.91681 A6 1.91503 0.00002 -0.00001 0.00052 0.00051 1.91554 A7 1.93899 -0.00003 -0.00000 -0.00044 -0.00044 1.93855 A8 1.91562 -0.00001 0.00000 0.00014 0.00014 1.91576 A9 1.90545 0.00002 0.00001 -0.00018 -0.00017 1.90528 A10 1.87120 0.00001 -0.00001 0.00015 0.00014 1.87135 D1 2.30384 0.00833 -0.00000 0.00000 -0.00000 2.30384 D2 -0.85027 0.00518 -0.00015 0.00077 0.00063 -0.84964 D3 -0.06237 -0.00164 -0.00009 0.00530 0.00522 -0.05715 D4 2.04485 -0.00165 -0.00009 0.00569 0.00560 2.05046 D5 -2.17230 -0.00164 -0.00010 0.00593 0.00583 -2.16647 D6 3.09237 0.00166 0.00006 0.00448 0.00454 3.09691 D7 -1.08360 0.00165 0.00007 0.00487 0.00493 -1.07867 D8 0.98243 0.00166 0.00005 0.00511 0.00516 0.98759 Item Value Threshold Converged? Maximum Force 0.000153 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.005988 0.001800 NO RMS Displacement 0.002801 0.001200 NO Predicted change in Energy=-1.438481D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.235507 -0.260234 -0.173703 2 6 0 -0.026357 -0.176955 1.007081 3 8 0 1.254435 -0.289639 1.501926 4 1 0 1.433558 0.432130 2.126274 5 6 0 -1.093043 0.036031 2.063221 6 1 0 -2.066088 0.159763 1.586479 7 1 0 -1.119461 -0.823954 2.741481 8 1 0 -0.874505 0.922859 2.671426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202052 0.000000 3 O 2.242436 1.377677 0.000000 4 H 2.924900 1.937763 0.971003 0.000000 5 C 2.413912 1.516118 2.435522 2.558238 0.000000 6 H 2.574036 2.146994 3.351862 3.551490 1.090600 7 H 3.097975 2.149797 2.730819 2.911036 1.095586 8 H 3.146869 2.167715 2.714823 2.421809 1.097330 6 7 8 6 H 0.000000 7 H 1.788248 0.000000 8 H 1.783057 1.765295 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8080376 9.4870686 5.2625059 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1689467367 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000059 0.003623 0.000036 Rot= 1.000000 -0.000614 -0.000005 0.000308 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.064634592 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000838461 -0.006837922 0.000632650 2 6 0.000571362 0.008823649 0.000502607 3 8 0.002930008 0.002455066 -0.007023808 4 1 -0.002665977 -0.004429089 0.005885522 5 6 0.000003938 -0.000000615 0.000006841 6 1 -0.000001435 -0.000006560 -0.000000194 7 1 -0.000004789 -0.000001884 0.000000686 8 1 0.000005354 -0.000002646 -0.000004303 ------------------------------------------------------------------- Cartesian Forces: Max 0.008823649 RMS 0.003237838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008329490 RMS 0.002122132 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 23 out of 61 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= -1.57D-07 DEPred=-1.44D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 1.29D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00109 0.03608 0.05945 0.06896 0.13073 Eigenvalues --- 0.13243 0.14228 0.15584 0.21653 0.25305 Eigenvalues --- 0.33670 0.34126 0.34884 0.35392 0.41152 Eigenvalues --- 0.54219 0.970361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.15577763D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99879 0.00121 Iteration 1 RMS(Cart)= 0.00004189 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27155 -0.00000 -0.00000 -0.00000 -0.00000 2.27155 R2 2.60343 -0.00000 0.00000 0.00001 0.00001 2.60344 R3 2.86505 -0.00000 -0.00000 -0.00001 -0.00001 2.86504 R4 1.83493 0.00000 0.00000 0.00000 0.00000 1.83493 R5 2.06094 0.00000 0.00000 0.00000 0.00000 2.06094 R6 2.07036 0.00000 0.00000 0.00000 0.00000 2.07036 R7 2.07365 -0.00000 -0.00000 -0.00001 -0.00001 2.07364 A1 2.10473 0.00002 -0.00000 -0.00001 -0.00001 2.10472 A2 2.17925 -0.00004 0.00000 0.00004 0.00004 2.17929 A3 1.99914 -0.00001 -0.00000 -0.00003 -0.00003 1.99911 A4 1.91947 -0.00000 -0.00000 -0.00001 -0.00001 1.91947 A5 1.91681 0.00000 0.00000 0.00001 0.00001 1.91682 A6 1.91554 0.00001 -0.00000 0.00000 0.00000 1.91554 A7 1.93855 -0.00001 0.00000 -0.00004 -0.00004 1.93851 A8 1.91576 -0.00000 -0.00000 -0.00004 -0.00004 1.91572 A9 1.90528 0.00001 0.00000 0.00005 0.00005 1.90533 A10 1.87135 0.00000 -0.00000 0.00002 0.00002 1.87137 D1 2.30384 0.00833 0.00000 0.00000 0.00000 2.30384 D2 -0.84964 0.00518 -0.00000 -0.00018 -0.00018 -0.84983 D3 -0.05715 -0.00165 -0.00001 -0.00006 -0.00006 -0.05721 D4 2.05046 -0.00165 -0.00001 -0.00010 -0.00011 2.05035 D5 -2.16647 -0.00165 -0.00001 -0.00010 -0.00010 -2.16658 D6 3.09691 0.00165 -0.00001 0.00014 0.00013 3.09704 D7 -1.07867 0.00165 -0.00001 0.00010 0.00009 -1.07858 D8 0.98759 0.00165 -0.00001 0.00010 0.00009 0.98768 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000119 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-1.576621D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3777 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5161 -DE/DX = 0.0 ! ! R4 R(3,4) 0.971 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0973 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.5922 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8618 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.5422 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.9778 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.8252 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.7522 -DE/DX = 0.0 ! ! A7 A(2,5,8) 111.0705 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.7652 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.1648 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.2203 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 132.0 -DE/DX = 0.0083 ! ! D2 D(5,2,3,4) -48.6809 -DE/DX = 0.0052 ! ! D3 D(1,2,5,6) -3.2745 -DE/DX = -0.0017 ! ! D4 D(1,2,5,7) 117.4825 -DE/DX = -0.0017 ! ! D5 D(1,2,5,8) -124.1298 -DE/DX = -0.0017 ! ! D6 D(3,2,5,6) 177.4399 -DE/DX = 0.0017 ! ! D7 D(3,2,5,7) -61.8031 -DE/DX = 0.0017 ! ! D8 D(3,2,5,8) 56.5846 -DE/DX = 0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01523689 RMS(Int)= 0.01297803 Iteration 2 RMS(Cart)= 0.00034813 RMS(Int)= 0.01297206 Iteration 3 RMS(Cart)= 0.00000278 RMS(Int)= 0.01297206 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01297206 Iteration 1 RMS(Cart)= 0.00586493 RMS(Int)= 0.00497334 Iteration 2 RMS(Cart)= 0.00225193 RMS(Int)= 0.00552965 Iteration 3 RMS(Cart)= 0.00086345 RMS(Int)= 0.00599306 Iteration 4 RMS(Cart)= 0.00033091 RMS(Int)= 0.00619824 Iteration 5 RMS(Cart)= 0.00012679 RMS(Int)= 0.00628040 Iteration 6 RMS(Cart)= 0.00004858 RMS(Int)= 0.00631237 Iteration 7 RMS(Cart)= 0.00001861 RMS(Int)= 0.00632469 Iteration 8 RMS(Cart)= 0.00000713 RMS(Int)= 0.00632942 Iteration 9 RMS(Cart)= 0.00000273 RMS(Int)= 0.00633123 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00633193 Iteration 11 RMS(Cart)= 0.00000040 RMS(Int)= 0.00633219 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.246020 -0.271261 -0.178609 2 6 0 -0.025825 -0.160129 0.997889 3 8 0 1.256855 -0.277698 1.486687 4 1 0 1.418399 0.402015 2.161258 5 6 0 -1.088233 0.041227 2.060604 6 1 0 -2.066295 0.148640 1.590188 7 1 0 -1.097227 -0.816383 2.742336 8 1 0 -0.878621 0.933590 2.663832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202075 0.000000 3 O 2.243187 1.377685 0.000000 4 H 2.949334 1.937838 0.971160 0.000000 5 C 2.412684 1.516119 2.435268 2.534463 0.000000 6 H 2.572617 2.147015 3.351985 3.540256 1.090612 7 H 3.090895 2.149806 2.721863 2.854912 1.095598 8 H 3.151399 2.167682 2.722709 2.410695 1.097330 6 7 8 6 H 0.000000 7 H 1.788241 0.000000 8 H 1.783095 1.765320 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7913048 9.5136552 5.2593280 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1763410206 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.013774 -0.003921 -0.013419 Rot= 0.999992 0.002447 -0.002447 -0.001840 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.065949699 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000299973 -0.004675163 0.000575293 2 6 0.000400590 0.002679321 0.001456531 3 8 0.001665955 0.004751489 -0.007725682 4 1 -0.002510398 -0.004777373 0.005398796 5 6 0.000273685 0.001950482 0.000345851 6 1 0.000117847 0.000088632 -0.000002807 7 1 0.000093823 -0.000144059 -0.000259928 8 1 -0.000341475 0.000126671 0.000211947 ------------------------------------------------------------------- Cartesian Forces: Max 0.007725682 RMS 0.002733624 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007107324 RMS 0.001951142 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00109 0.03604 0.05945 0.06896 0.13074 Eigenvalues --- 0.13238 0.14227 0.15579 0.21649 0.25301 Eigenvalues --- 0.33671 0.34126 0.34884 0.35392 0.41188 Eigenvalues --- 0.54219 0.970371000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.01248843D-04 EMin= 1.09414187D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01034104 RMS(Int)= 0.00021007 Iteration 2 RMS(Cart)= 0.00016295 RMS(Int)= 0.00010749 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010749 Iteration 1 RMS(Cart)= 0.00000876 RMS(Int)= 0.00000745 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000828 Iteration 3 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000898 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27159 -0.00019 0.00000 0.00045 0.00045 2.27204 R2 2.60345 -0.00161 0.00000 -0.00529 -0.00529 2.59815 R3 2.86505 0.00037 0.00000 0.00144 0.00144 2.86649 R4 1.83523 -0.00001 0.00000 -0.00017 -0.00017 1.83505 R5 2.06096 -0.00010 0.00000 -0.00020 -0.00020 2.06076 R6 2.07038 -0.00005 0.00000 0.00003 0.00003 2.07041 R7 2.07365 0.00015 0.00000 0.00027 0.00027 2.07392 A1 2.10587 -0.00124 0.00000 -0.00356 -0.00386 2.10201 A2 2.17724 0.00071 0.00000 0.00236 0.00205 2.17929 A3 1.99881 0.00048 0.00000 0.00336 0.00305 2.00186 A4 1.91940 -0.00002 0.00000 -0.00006 -0.00006 1.91934 A5 1.91683 -0.00015 0.00000 -0.00221 -0.00221 1.91462 A6 1.91554 -0.00046 0.00000 0.00235 0.00234 1.91788 A7 1.93850 0.00068 0.00000 0.00073 0.00073 1.93923 A8 1.91572 0.00013 0.00000 -0.00072 -0.00072 1.91500 A9 1.90533 -0.00024 0.00000 -0.00194 -0.00195 1.90338 A10 1.87137 0.00005 0.00000 0.00186 0.00185 1.87323 D1 2.40855 0.00711 0.00000 0.00000 0.00000 2.40856 D2 -0.78470 0.00606 0.00000 0.04385 0.04376 -0.74094 D3 -0.07792 -0.00054 0.00000 0.02982 0.02985 -0.04807 D4 2.02964 -0.00076 0.00000 0.02901 0.02904 2.05869 D5 -2.18729 -0.00058 0.00000 0.03325 0.03328 -2.15401 D6 3.11775 0.00063 0.00000 -0.01590 -0.01593 3.10183 D7 -1.05786 0.00040 0.00000 -0.01670 -0.01673 -1.07460 D8 1.00839 0.00058 0.00000 -0.01247 -0.01250 0.99589 Item Value Threshold Converged? Maximum Force 0.001645 0.000450 NO RMS Force 0.000744 0.000300 NO Maximum Displacement 0.023252 0.001800 NO RMS Displacement 0.010335 0.001200 NO Predicted change in Energy=-1.004131D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.243806 -0.261856 -0.180985 2 6 0 -0.025868 -0.172434 0.998024 3 8 0 1.258614 -0.271060 1.478320 4 1 0 1.406980 0.396302 2.167951 5 6 0 -1.085939 0.039210 2.062162 6 1 0 -2.063580 0.146080 1.590996 7 1 0 -1.098437 -0.813109 2.750466 8 1 0 -0.874931 0.936866 2.657251 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202313 0.000000 3 O 2.238447 1.374883 0.000000 4 H 2.945466 1.935262 0.971068 0.000000 5 C 2.414857 1.516883 2.435994 2.520585 0.000000 6 H 2.572529 2.146005 3.350176 3.527077 1.090505 7 H 3.102850 2.152190 2.732739 2.842378 1.095613 8 H 3.144970 2.168983 2.720474 2.395567 1.097470 6 7 8 6 H 0.000000 7 H 1.787713 0.000000 8 H 1.781889 1.766651 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8317496 9.4968419 5.2624245 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2283418951 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001158 0.008588 -0.003318 Rot= 0.999998 -0.001351 -0.000666 -0.000900 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.066049854 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000878610 -0.006755124 0.000657874 2 6 0.000629966 0.008536787 0.000303207 3 8 0.002650409 0.003286929 -0.006335692 4 1 -0.002378037 -0.005055767 0.005411033 5 6 -0.000024345 0.000024562 -0.000016890 6 1 -0.000005371 -0.000021115 -0.000000625 7 1 -0.000009398 -0.000008140 0.000002488 8 1 0.000015385 -0.000008132 -0.000021394 ------------------------------------------------------------------- Cartesian Forces: Max 0.008536787 RMS 0.003153500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008263952 RMS 0.002106350 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 24 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.00D-04 DEPred=-1.00D-04 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 4.6470D-01 2.2297D-01 Trust test= 9.97D-01 RLast= 7.43D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00109 0.03615 0.05941 0.06899 0.13059 Eigenvalues --- 0.13245 0.14227 0.15609 0.21675 0.25303 Eigenvalues --- 0.33673 0.34129 0.34879 0.35388 0.41227 Eigenvalues --- 0.54220 0.970531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.63729917D-07 EMin= 1.09271263D-03 Quartic linear search produced a step of -0.00112. Iteration 1 RMS(Cart)= 0.00313175 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000514 RMS(Int)= 0.00000013 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000013 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27204 0.00002 -0.00000 0.00001 0.00001 2.27205 R2 2.59815 0.00006 0.00001 0.00000 0.00001 2.59816 R3 2.86649 -0.00001 -0.00000 0.00005 0.00005 2.86654 R4 1.83505 0.00000 0.00000 -0.00000 -0.00000 1.83505 R5 2.06076 0.00000 0.00000 -0.00000 -0.00000 2.06075 R6 2.07041 0.00001 -0.00000 -0.00002 -0.00002 2.07039 R7 2.07392 -0.00002 -0.00000 0.00002 0.00002 2.07393 A1 2.10201 0.00015 0.00000 0.00047 0.00047 2.10248 A2 2.17929 -0.00016 -0.00000 -0.00047 -0.00047 2.17882 A3 2.00186 -0.00002 -0.00000 0.00001 0.00000 2.00186 A4 1.91934 0.00006 0.00000 0.00029 0.00029 1.91964 A5 1.91462 0.00000 0.00000 -0.00010 -0.00010 1.91452 A6 1.91788 0.00001 -0.00000 0.00052 0.00052 1.91840 A7 1.93923 -0.00003 -0.00000 -0.00058 -0.00058 1.93864 A8 1.91500 -0.00001 0.00000 0.00013 0.00013 1.91513 A9 1.90338 0.00002 0.00000 -0.00012 -0.00012 1.90326 A10 1.87323 0.00001 -0.00000 0.00017 0.00017 1.87339 D1 2.40856 0.00826 -0.00000 0.00000 -0.00000 2.40855 D2 -0.74094 0.00515 -0.00005 0.00081 0.00077 -0.74018 D3 -0.04807 -0.00163 -0.00003 0.00592 0.00588 -0.04219 D4 2.05869 -0.00163 -0.00003 0.00634 0.00631 2.06499 D5 -2.15401 -0.00163 -0.00004 0.00651 0.00648 -2.14753 D6 3.10183 0.00164 0.00002 0.00506 0.00507 3.10690 D7 -1.07460 0.00164 0.00002 0.00548 0.00550 -1.06910 D8 0.99589 0.00164 0.00001 0.00565 0.00567 1.00156 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.006691 0.001800 NO RMS Displacement 0.003132 0.001200 NO Predicted change in Energy=-1.164951D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.244149 -0.258430 -0.181382 2 6 0 -0.025868 -0.171852 0.997781 3 8 0 1.258438 -0.272422 1.478152 4 1 0 1.407367 0.393209 2.169332 5 6 0 -1.085945 0.039195 2.062066 6 1 0 -2.064062 0.142539 1.591105 7 1 0 -1.095981 -0.811297 2.752650 8 1 0 -0.876767 0.939056 2.654480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202318 0.000000 3 O 2.238754 1.374887 0.000000 4 H 2.945843 1.935455 0.971068 0.000000 5 C 2.414593 1.516907 2.436020 2.520602 0.000000 6 H 2.571881 2.145952 3.350218 3.528173 1.090504 7 H 3.104806 2.152579 2.730938 2.838634 1.095602 8 H 3.142657 2.168593 2.722229 2.398038 1.097479 6 7 8 6 H 0.000000 7 H 1.787784 0.000000 8 H 1.781818 1.766757 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8294567 9.4983549 5.2623294 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2271706484 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000041 0.003979 0.000019 Rot= 1.000000 -0.000671 0.000017 0.000343 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.066049978 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000767874 -0.006785533 0.000637388 2 6 0.000524501 0.008585361 0.000382860 3 8 0.002661463 0.003265927 -0.006414482 4 1 -0.002416123 -0.005056358 0.005393860 5 6 -0.000003357 0.000000738 0.000002492 6 1 -0.000000556 -0.000004190 0.000000380 7 1 -0.000003117 -0.000002217 0.000000414 8 1 0.000005062 -0.000003728 -0.000002913 ------------------------------------------------------------------- Cartesian Forces: Max 0.008585361 RMS 0.003165984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008267364 RMS 0.002106632 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 24 out of 61 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= -1.24D-07 DEPred=-1.16D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.44D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00100 0.03617 0.05943 0.06881 0.13099 Eigenvalues --- 0.13299 0.14192 0.15473 0.21744 0.25538 Eigenvalues --- 0.33819 0.34114 0.35103 0.35781 0.41832 Eigenvalues --- 0.54210 0.970131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12975695D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.85048 0.14952 Iteration 1 RMS(Cart)= 0.00046337 RMS(Int)= 0.00000104 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27205 0.00000 -0.00000 0.00000 0.00000 2.27205 R2 2.59816 0.00000 -0.00000 0.00002 0.00002 2.59818 R3 2.86654 0.00000 -0.00001 0.00000 -0.00000 2.86653 R4 1.83505 0.00000 0.00000 0.00001 0.00001 1.83506 R5 2.06075 -0.00000 0.00000 -0.00000 -0.00000 2.06075 R6 2.07039 0.00000 0.00000 0.00001 0.00001 2.07040 R7 2.07393 -0.00000 -0.00000 -0.00002 -0.00002 2.07392 A1 2.10248 0.00001 -0.00007 0.00005 -0.00002 2.10246 A2 2.17882 -0.00003 0.00007 -0.00005 0.00002 2.17884 A3 2.00186 -0.00000 -0.00000 0.00000 0.00000 2.00186 A4 1.91964 -0.00001 -0.00004 0.00001 -0.00004 1.91960 A5 1.91452 0.00000 0.00002 0.00000 0.00002 1.91454 A6 1.91840 0.00000 -0.00008 0.00001 -0.00007 1.91833 A7 1.93864 -0.00001 0.00009 -0.00006 0.00003 1.93868 A8 1.91513 -0.00000 -0.00002 -0.00004 -0.00006 1.91507 A9 1.90326 0.00000 0.00002 0.00007 0.00008 1.90335 A10 1.87339 0.00000 -0.00002 0.00002 -0.00001 1.87338 D1 2.40855 0.00827 0.00000 0.00000 0.00000 2.40856 D2 -0.74018 0.00515 -0.00011 -0.00013 -0.00025 -0.74042 D3 -0.04219 -0.00164 -0.00088 -0.00003 -0.00091 -0.04310 D4 2.06499 -0.00164 -0.00094 -0.00008 -0.00102 2.06397 D5 -2.14753 -0.00164 -0.00097 -0.00008 -0.00105 -2.14858 D6 3.10690 0.00164 -0.00076 0.00011 -0.00065 3.10625 D7 -1.06910 0.00164 -0.00082 0.00006 -0.00076 -1.06986 D8 1.00156 0.00164 -0.00085 0.00006 -0.00079 1.00077 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000965 0.001800 YES RMS Displacement 0.000464 0.001200 YES Predicted change in Energy=-1.788399D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3749 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5169 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9711 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4631 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8373 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.6983 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.987 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.6939 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.916 -DE/DX = 0.0 ! ! A7 A(2,5,8) 111.0761 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.7289 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.049 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3374 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 138.0 -DE/DX = 0.0083 ! ! D2 D(5,2,3,4) -42.4092 -DE/DX = 0.0051 ! ! D3 D(1,2,5,6) -2.4173 -DE/DX = -0.0016 ! ! D4 D(1,2,5,7) 118.3153 -DE/DX = -0.0016 ! ! D5 D(1,2,5,8) -123.0444 -DE/DX = -0.0016 ! ! D6 D(3,2,5,6) 178.0124 -DE/DX = 0.0016 ! ! D7 D(3,2,5,7) -61.2549 -DE/DX = 0.0016 ! ! D8 D(3,2,5,8) 57.3853 -DE/DX = 0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01526725 RMS(Int)= 0.01298172 Iteration 2 RMS(Cart)= 0.00034684 RMS(Int)= 0.01297574 Iteration 3 RMS(Cart)= 0.00000267 RMS(Int)= 0.01297574 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01297574 Iteration 1 RMS(Cart)= 0.00587590 RMS(Int)= 0.00497800 Iteration 2 RMS(Cart)= 0.00225703 RMS(Int)= 0.00553498 Iteration 3 RMS(Cart)= 0.00086593 RMS(Int)= 0.00599929 Iteration 4 RMS(Cart)= 0.00033208 RMS(Int)= 0.00620503 Iteration 5 RMS(Cart)= 0.00012733 RMS(Int)= 0.00628748 Iteration 6 RMS(Cart)= 0.00004882 RMS(Int)= 0.00631958 Iteration 7 RMS(Cart)= 0.00001872 RMS(Int)= 0.00633197 Iteration 8 RMS(Cart)= 0.00000718 RMS(Int)= 0.00633672 Iteration 9 RMS(Cart)= 0.00000275 RMS(Int)= 0.00633855 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00633925 Iteration 11 RMS(Cart)= 0.00000040 RMS(Int)= 0.00633952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.253558 -0.269745 -0.185502 2 6 0 -0.025261 -0.154346 0.989314 3 8 0 1.260836 -0.258231 1.464189 4 1 0 1.393460 0.360252 2.201193 5 6 0 -1.081613 0.044581 2.059623 6 1 0 -2.064211 0.131157 1.594621 7 1 0 -1.074231 -0.803393 2.753356 8 1 0 -0.882389 0.949727 2.647391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202343 0.000000 3 O 2.239420 1.374898 0.000000 4 H 2.967470 1.935518 0.971229 0.000000 5 C 2.413517 1.516909 2.435838 2.499135 0.000000 6 H 2.570608 2.145979 3.350310 3.517940 1.090514 7 H 3.097607 2.152543 2.722442 2.783604 1.095619 8 H 3.147669 2.168608 2.729935 2.392919 1.097474 6 7 8 6 H 0.000000 7 H 1.787768 0.000000 8 H 1.781876 1.766766 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8156429 9.5220011 5.2591003 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2338625638 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.012719 -0.003487 -0.012313 Rot= 0.999992 0.002617 -0.002269 -0.002210 Ang= 0.47 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.067329016 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000305361 -0.004400686 0.000552415 2 6 0.000408855 0.002315835 0.001264158 3 8 0.001297370 0.005278999 -0.006714074 4 1 -0.002157758 -0.005133174 0.004652370 5 6 0.000257843 0.001941174 0.000304484 6 1 0.000111403 0.000057574 -0.000006774 7 1 0.000074994 -0.000159151 -0.000242117 8 1 -0.000298068 0.000099429 0.000189537 ------------------------------------------------------------------- Cartesian Forces: Max 0.006714074 RMS 0.002568559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006743002 RMS 0.001850417 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 25 out of 61 All 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 0.03613 0.05943 0.06881 0.13098 Eigenvalues --- 0.13296 0.14191 0.15467 0.21742 0.25534 Eigenvalues --- 0.33820 0.34114 0.35102 0.35779 0.41877 Eigenvalues --- 0.54210 0.970131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85385701D-04 EMin= 1.00149068D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01021914 RMS(Int)= 0.00019868 Iteration 2 RMS(Cart)= 0.00015036 RMS(Int)= 0.00010040 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00010040 Iteration 1 RMS(Cart)= 0.00000798 RMS(Int)= 0.00000678 Iteration 2 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000754 Iteration 3 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000817 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000845 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27210 -0.00018 0.00000 0.00041 0.00041 2.27251 R2 2.59818 -0.00153 0.00000 -0.00488 -0.00488 2.59330 R3 2.86654 0.00033 0.00000 0.00127 0.00127 2.86781 R4 1.83536 -0.00003 0.00000 -0.00020 -0.00020 1.83516 R5 2.06077 -0.00009 0.00000 -0.00019 -0.00019 2.06058 R6 2.07042 -0.00003 0.00000 0.00010 0.00010 2.07052 R7 2.07393 0.00013 0.00000 0.00016 0.00016 2.07409 A1 2.10347 -0.00112 0.00000 -0.00326 -0.00354 2.09993 A2 2.17705 0.00066 0.00000 0.00230 0.00201 2.17906 A3 2.00161 0.00042 0.00000 0.00285 0.00257 2.00418 A4 1.91953 -0.00002 0.00000 0.00019 0.00019 1.91972 A5 1.91454 -0.00014 0.00000 -0.00204 -0.00204 1.91250 A6 1.91833 -0.00043 0.00000 0.00242 0.00242 1.92075 A7 1.93867 0.00061 0.00000 0.00014 0.00014 1.93881 A8 1.91507 0.00011 0.00000 -0.00094 -0.00094 1.91413 A9 1.90335 -0.00019 0.00000 -0.00147 -0.00147 1.90188 A10 1.87339 0.00005 0.00000 0.00192 0.00192 1.87531 D1 2.51327 0.00674 0.00000 0.00000 0.00000 2.51328 D2 -0.67523 0.00577 0.00000 0.04241 0.04232 -0.63291 D3 -0.06381 -0.00048 0.00000 0.03063 0.03066 -0.03315 D4 2.04327 -0.00072 0.00000 0.02971 0.02973 2.07300 D5 -2.16928 -0.00054 0.00000 0.03372 0.03375 -2.13554 D6 3.12696 0.00059 0.00000 -0.01366 -0.01369 3.11327 D7 -1.04915 0.00036 0.00000 -0.01458 -0.01461 -1.06376 D8 1.02149 0.00053 0.00000 -0.01057 -0.01060 1.01089 Item Value Threshold Converged? Maximum Force 0.001580 0.000450 NO RMS Force 0.000703 0.000300 NO Maximum Displacement 0.021391 0.001800 NO RMS Displacement 0.010216 0.001200 NO Predicted change in Energy=-9.252749D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.251449 -0.259598 -0.187836 2 6 0 -0.025397 -0.165666 0.989546 3 8 0 1.262102 -0.251307 1.456726 4 1 0 1.383806 0.352742 2.207323 5 6 0 -1.079639 0.042721 2.061088 6 1 0 -2.062083 0.127074 1.595592 7 1 0 -1.074616 -0.799537 2.761853 8 1 0 -0.879691 0.953571 2.639894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202560 0.000000 3 O 2.235059 1.372313 0.000000 4 H 2.964086 1.933282 0.971125 0.000000 5 C 2.415566 1.517582 2.436279 2.487178 0.000000 6 H 2.570706 2.145013 3.348531 3.507035 1.090413 7 H 3.109631 2.154931 2.732061 2.771116 1.095671 8 H 3.140466 2.169368 2.727434 2.381498 1.097562 6 7 8 6 H 0.000000 7 H 1.787139 0.000000 8 H 1.780931 1.768123 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8532891 9.5068883 5.2621032 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2832800353 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001062 0.009786 -0.002888 Rot= 0.999998 -0.001459 -0.000573 -0.000886 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.067421446 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000775267 -0.006380509 0.000644859 2 6 0.000562458 0.007905893 0.000147831 3 8 0.002242530 0.003827565 -0.005385542 4 1 -0.002000665 -0.005347650 0.004637913 5 6 -0.000033494 0.000024590 -0.000027827 6 1 -0.000005973 -0.000014802 0.000000842 7 1 -0.000003650 -0.000006326 -0.000000427 8 1 0.000014061 -0.000008762 -0.000017649 ------------------------------------------------------------------- Cartesian Forces: Max 0.007905893 RMS 0.002939431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007809978 RMS 0.001991039 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 25 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.24D-05 DEPred=-9.25D-05 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 7.30D-02 DXNew= 4.6470D-01 2.1907D-01 Trust test= 9.99D-01 RLast= 7.30D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00100 0.03613 0.05940 0.06885 0.13083 Eigenvalues --- 0.13302 0.14192 0.15486 0.21760 0.25539 Eigenvalues --- 0.33823 0.34117 0.35102 0.35778 0.41961 Eigenvalues --- 0.54213 0.970301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.94267606D-07 EMin= 1.00079257D-03 Quartic linear search produced a step of 0.00055. Iteration 1 RMS(Cart)= 0.00268344 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27251 0.00001 0.00000 0.00001 0.00001 2.27252 R2 2.59330 0.00007 -0.00000 0.00004 0.00003 2.59333 R3 2.86781 -0.00001 0.00000 0.00003 0.00003 2.86785 R4 1.83516 0.00001 -0.00000 0.00001 0.00001 1.83517 R5 2.06058 0.00000 -0.00000 -0.00000 -0.00000 2.06058 R6 2.07052 0.00000 0.00000 -0.00001 -0.00001 2.07050 R7 2.07409 -0.00001 0.00000 0.00000 0.00000 2.07409 A1 2.09993 0.00015 -0.00000 0.00044 0.00043 2.10037 A2 2.17906 -0.00015 0.00000 -0.00048 -0.00048 2.17858 A3 2.00418 -0.00001 0.00000 0.00005 0.00005 2.00423 A4 1.91972 0.00006 0.00000 0.00027 0.00027 1.91999 A5 1.91250 0.00001 -0.00000 -0.00006 -0.00006 1.91244 A6 1.92075 0.00000 0.00000 0.00043 0.00043 1.92118 A7 1.93881 -0.00003 0.00000 -0.00055 -0.00055 1.93826 A8 1.91413 -0.00001 -0.00000 0.00011 0.00011 1.91424 A9 1.90188 0.00001 -0.00000 -0.00006 -0.00006 1.90182 A10 1.87531 0.00001 0.00000 0.00013 0.00014 1.87544 D1 2.51328 0.00781 0.00000 0.00000 -0.00000 2.51327 D2 -0.63291 0.00488 0.00002 0.00073 0.00075 -0.63216 D3 -0.03315 -0.00154 0.00002 0.00507 0.00509 -0.02806 D4 2.07300 -0.00154 0.00002 0.00544 0.00545 2.07845 D5 -2.13554 -0.00154 0.00002 0.00553 0.00555 -2.12998 D6 3.11327 0.00155 -0.00001 0.00430 0.00429 3.11757 D7 -1.06376 0.00154 -0.00001 0.00467 0.00466 -1.05910 D8 1.01089 0.00154 -0.00001 0.00476 0.00476 1.01565 Item Value Threshold Converged? Maximum Force 0.000137 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.005737 0.001800 NO RMS Displacement 0.002684 0.001200 NO Predicted change in Energy=-8.991779D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.251780 -0.256659 -0.188134 2 6 0 -0.025379 -0.165188 0.989379 3 8 0 1.262006 -0.252422 1.456627 4 1 0 1.384153 0.350032 2.208439 5 6 0 -1.079660 0.042719 2.061000 6 1 0 -2.062452 0.124038 1.595700 7 1 0 -1.072558 -0.797907 2.763693 8 1 0 -0.881298 0.955387 2.637482 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202564 0.000000 3 O 2.235354 1.372331 0.000000 4 H 2.964442 1.933479 0.971130 0.000000 5 C 2.415288 1.517599 2.436345 2.487279 0.000000 6 H 2.570122 2.144982 3.348595 3.507936 1.090411 7 H 3.111256 2.155252 2.730598 2.767942 1.095664 8 H 3.138384 2.168993 2.728914 2.383863 1.097562 6 7 8 6 H 0.000000 7 H 1.787199 0.000000 8 H 1.780892 1.768205 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8510786 9.5082612 5.2619858 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2818748058 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000028 0.003380 0.000045 Rot= 1.000000 -0.000568 0.000014 0.000291 Ang= -0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.067421540 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000667580 -0.006410618 0.000625101 2 6 0.000466730 0.007957695 0.000214909 3 8 0.002241599 0.003807230 -0.005457023 4 1 -0.002038361 -0.005349658 0.004618698 5 6 -0.000003126 -0.000000337 -0.000002188 6 1 -0.000000494 -0.000000488 0.000000457 7 1 -0.000000854 -0.000001211 -0.000000370 8 1 0.000002088 -0.000002613 0.000000416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007957695 RMS 0.002950469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007814596 RMS 0.001991574 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 25 out of 61 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= -9.36D-08 DEPred=-8.99D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.23D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00099 0.03610 0.05940 0.06869 0.13091 Eigenvalues --- 0.13307 0.14180 0.15464 0.21717 0.25528 Eigenvalues --- 0.33781 0.34110 0.35102 0.35705 0.41658 Eigenvalues --- 0.54206 0.970011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.12598095D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72142 0.27858 Iteration 1 RMS(Cart)= 0.00074046 RMS(Int)= 0.00000102 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000098 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27252 0.00000 -0.00000 0.00000 -0.00000 2.27252 R2 2.59333 0.00000 -0.00001 0.00001 0.00001 2.59333 R3 2.86785 -0.00000 -0.00001 0.00001 -0.00000 2.86784 R4 1.83517 0.00000 -0.00000 0.00000 0.00000 1.83517 R5 2.06058 0.00000 0.00000 -0.00000 0.00000 2.06058 R6 2.07050 0.00000 0.00000 0.00001 0.00001 2.07052 R7 2.07409 -0.00000 -0.00000 -0.00002 -0.00002 2.07408 A1 2.10037 0.00001 -0.00012 0.00013 0.00001 2.10037 A2 2.17858 -0.00002 0.00013 -0.00014 -0.00001 2.17857 A3 2.00423 -0.00000 -0.00001 0.00002 0.00000 2.00423 A4 1.91999 0.00000 -0.00008 0.00007 -0.00000 1.91999 A5 1.91244 0.00000 0.00002 0.00000 0.00002 1.91246 A6 1.92118 -0.00000 -0.00012 0.00001 -0.00011 1.92107 A7 1.93826 -0.00000 0.00015 -0.00005 0.00010 1.93837 A8 1.91424 -0.00000 -0.00003 -0.00004 -0.00007 1.91417 A9 1.90182 0.00000 0.00002 0.00007 0.00009 1.90190 A10 1.87544 0.00000 -0.00004 0.00001 -0.00003 1.87541 D1 2.51327 0.00781 0.00000 0.00000 0.00000 2.51328 D2 -0.63216 0.00487 -0.00021 -0.00006 -0.00027 -0.63243 D3 -0.02806 -0.00155 -0.00142 -0.00000 -0.00142 -0.02948 D4 2.07845 -0.00155 -0.00152 -0.00004 -0.00156 2.07689 D5 -2.12998 -0.00155 -0.00155 -0.00006 -0.00160 -2.13159 D6 3.11757 0.00155 -0.00120 0.00007 -0.00113 3.11644 D7 -1.05910 0.00155 -0.00130 0.00002 -0.00127 -1.06037 D8 1.01565 0.00155 -0.00133 0.00001 -0.00132 1.01433 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001529 0.001800 YES RMS Displacement 0.000741 0.001200 YES Predicted change in Energy=-1.947705D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2026 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3723 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5176 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9711 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0976 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3421 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8236 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.8339 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.0075 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.5748 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0755 -DE/DX = 0.0 ! ! A7 A(2,5,8) 111.0542 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.6779 -DE/DX = 0.0 ! ! A9 A(6,5,8) 108.9661 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4549 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 144.0 -DE/DX = 0.0078 ! ! D2 D(5,2,3,4) -36.2201 -DE/DX = 0.0049 ! ! D3 D(1,2,5,6) -1.6079 -DE/DX = -0.0015 ! ! D4 D(1,2,5,7) 119.0866 -DE/DX = -0.0015 ! ! D5 D(1,2,5,8) -122.0391 -DE/DX = -0.0015 ! ! D6 D(3,2,5,6) 178.6235 -DE/DX = 0.0015 ! ! D7 D(3,2,5,7) -60.682 -DE/DX = 0.0015 ! ! D8 D(3,2,5,8) 58.1922 -DE/DX = 0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528497 RMS(Int)= 0.01298524 Iteration 2 RMS(Cart)= 0.00034601 RMS(Int)= 0.01297925 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.01297925 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01297925 Iteration 1 RMS(Cart)= 0.00588231 RMS(Int)= 0.00498234 Iteration 2 RMS(Cart)= 0.00226034 RMS(Int)= 0.00553995 Iteration 3 RMS(Cart)= 0.00086768 RMS(Int)= 0.00600509 Iteration 4 RMS(Cart)= 0.00033296 RMS(Int)= 0.00621135 Iteration 5 RMS(Cart)= 0.00012775 RMS(Int)= 0.00629406 Iteration 6 RMS(Cart)= 0.00004901 RMS(Int)= 0.00632629 Iteration 7 RMS(Cart)= 0.00001880 RMS(Int)= 0.00633873 Iteration 8 RMS(Cart)= 0.00000721 RMS(Int)= 0.00634351 Iteration 9 RMS(Cart)= 0.00000277 RMS(Int)= 0.00634534 Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.00634605 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00634632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.260054 -0.268079 -0.191438 2 6 0 -0.024705 -0.147044 0.981671 3 8 0 1.264295 -0.236275 1.444077 4 1 0 1.371719 0.314362 2.236957 5 6 0 -1.075839 0.048278 2.058742 6 1 0 -2.062530 0.112275 1.598996 7 1 0 -1.051309 -0.789570 2.764381 8 1 0 -0.888545 0.966052 2.630799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202590 0.000000 3 O 2.235969 1.372334 0.000000 4 H 2.983123 1.933556 0.971288 0.000000 5 C 2.414310 1.517602 2.436187 2.468421 0.000000 6 H 2.568899 2.145010 3.348619 3.498843 1.090423 7 H 3.104014 2.155183 2.722381 2.714389 1.095682 8 H 3.143740 2.169061 2.736534 2.385080 1.097559 6 7 8 6 H 0.000000 7 H 1.787180 0.000000 8 H 1.780953 1.768203 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8396370 9.5291126 5.2589543 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2881248060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.011566 -0.002896 -0.011080 Rot= 0.999991 0.002737 -0.002068 -0.002529 Ang= 0.49 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.068600696 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000334122 -0.003826260 0.000496057 2 6 0.000350919 0.001588715 0.001060667 3 8 0.000896493 0.005478000 -0.005464118 4 1 -0.001721288 -0.005112454 0.003715723 5 6 0.000232916 0.001946676 0.000249867 6 1 0.000101443 0.000029426 -0.000007842 7 1 0.000060343 -0.000171163 -0.000223299 8 1 -0.000254947 0.000067061 0.000172946 ------------------------------------------------------------------- Cartesian Forces: Max 0.005478000 RMS 0.002295332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006020416 RMS 0.001664743 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00099 0.03607 0.05940 0.06870 0.13091 Eigenvalues --- 0.13303 0.14178 0.15458 0.21716 0.25524 Eigenvalues --- 0.33781 0.34110 0.35101 0.35704 0.41699 Eigenvalues --- 0.54206 0.970011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.72618590D-04 EMin= 9.92830470D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00965201 RMS(Int)= 0.00018523 Iteration 2 RMS(Cart)= 0.00013688 RMS(Int)= 0.00009445 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009445 Iteration 1 RMS(Cart)= 0.00000711 RMS(Int)= 0.00000604 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000671 Iteration 3 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000728 Iteration 4 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000753 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27257 -0.00016 0.00000 0.00035 0.00035 2.27292 R2 2.59334 -0.00139 0.00000 -0.00431 -0.00431 2.58902 R3 2.86785 0.00028 0.00000 0.00109 0.00109 2.86894 R4 1.83547 -0.00006 0.00000 -0.00022 -0.00022 1.83525 R5 2.06060 -0.00009 0.00000 -0.00018 -0.00018 2.06042 R6 2.07054 -0.00001 0.00000 0.00019 0.00019 2.07073 R7 2.07409 0.00010 0.00000 0.00004 0.00004 2.07412 A1 2.10129 -0.00101 0.00000 -0.00291 -0.00318 2.09812 A2 2.17697 0.00062 0.00000 0.00219 0.00192 2.17889 A3 2.00402 0.00036 0.00000 0.00243 0.00216 2.00618 A4 1.91993 -0.00003 0.00000 0.00036 0.00036 1.92029 A5 1.91246 -0.00013 0.00000 -0.00178 -0.00178 1.91068 A6 1.92106 -0.00041 0.00000 0.00230 0.00230 1.92336 A7 1.93836 0.00055 0.00000 -0.00025 -0.00025 1.93811 A8 1.91417 0.00009 0.00000 -0.00121 -0.00121 1.91297 A9 1.90190 -0.00015 0.00000 -0.00088 -0.00088 1.90102 A10 1.87542 0.00006 0.00000 0.00183 0.00182 1.87725 D1 2.61799 0.00602 0.00000 0.00000 0.00000 2.61799 D2 -0.56718 0.00528 0.00000 0.04117 0.04109 -0.52609 D3 -0.05019 -0.00036 0.00000 0.02939 0.02942 -0.02077 D4 2.05619 -0.00059 0.00000 0.02821 0.02824 2.08443 D5 -2.15229 -0.00043 0.00000 0.03181 0.03183 -2.12046 D6 3.13714 0.00047 0.00000 -0.01368 -0.01370 3.12345 D7 -1.03967 0.00024 0.00000 -0.01485 -0.01488 -1.05454 D8 1.03504 0.00039 0.00000 -0.01126 -0.01128 1.02376 Item Value Threshold Converged? Maximum Force 0.001529 0.000450 NO RMS Force 0.000661 0.000300 NO Maximum Displacement 0.020363 0.001800 NO RMS Displacement 0.009647 0.001200 NO Predicted change in Energy=-8.621109D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258098 -0.258480 -0.193543 2 6 0 -0.024900 -0.157819 0.982109 3 8 0 1.265281 -0.228565 1.437596 4 1 0 1.363736 0.306480 2.242087 5 6 0 -1.074207 0.046550 2.060093 6 1 0 -2.060790 0.108142 1.600008 7 1 0 -1.052017 -0.785837 2.772397 8 1 0 -0.885972 0.969529 2.623437 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202776 0.000000 3 O 2.232082 1.370051 0.000000 4 H 2.980238 1.931691 0.971170 0.000000 5 C 2.416186 1.518177 2.436472 2.458506 0.000000 6 H 2.569228 2.144151 3.347013 3.489840 1.090329 7 H 3.115319 2.157430 2.731687 2.703747 1.095782 8 H 3.136496 2.169405 2.733046 2.376184 1.097579 6 7 8 6 H 0.000000 7 H 1.786426 0.000000 8 H 1.780335 1.769483 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8736005 9.5155222 5.2616453 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3326053854 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001059 0.009416 -0.002458 Rot= 0.999999 -0.001313 -0.000500 -0.001007 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.068687013 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000633442 -0.005728717 0.000609107 2 6 0.000467683 0.006972648 -0.000015049 3 8 0.001751552 0.004016001 -0.004245364 4 1 -0.001558231 -0.005259324 0.003696621 5 6 -0.000034246 0.000018947 -0.000030238 6 1 -0.000005640 -0.000008884 0.000000937 7 1 -0.000000489 -0.000003508 -0.000002044 8 1 0.000012812 -0.000007165 -0.000013970 ------------------------------------------------------------------- Cartesian Forces: Max 0.006972648 RMS 0.002609303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007016764 RMS 0.001789086 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 26 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.63D-05 DEPred=-8.62D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.04D-02 DXNew= 4.6470D-01 2.1114D-01 Trust test= 1.00D+00 RLast= 7.04D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00099 0.03595 0.05938 0.06874 0.13076 Eigenvalues --- 0.13310 0.14180 0.15473 0.21728 0.25529 Eigenvalues --- 0.33785 0.34112 0.35101 0.35707 0.41793 Eigenvalues --- 0.54209 0.970141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.06093351D-07 EMin= 9.92720698D-04 Quartic linear search produced a step of 0.00310. Iteration 1 RMS(Cart)= 0.00197659 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000204 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27292 0.00001 0.00000 0.00000 0.00000 2.27292 R2 2.58902 0.00006 -0.00001 0.00005 0.00004 2.58906 R3 2.86894 -0.00001 0.00000 0.00002 0.00002 2.86896 R4 1.83525 0.00001 -0.00000 0.00001 0.00001 1.83525 R5 2.06042 0.00000 -0.00000 -0.00000 -0.00000 2.06042 R6 2.07073 0.00000 0.00000 -0.00001 -0.00001 2.07072 R7 2.07412 -0.00001 0.00000 -0.00001 -0.00001 2.07412 A1 2.09812 0.00013 -0.00001 0.00040 0.00039 2.09851 A2 2.17889 -0.00013 0.00001 -0.00045 -0.00045 2.17844 A3 2.00618 -0.00000 0.00001 0.00005 0.00006 2.00624 A4 1.92029 0.00006 0.00000 0.00025 0.00025 1.92054 A5 1.91068 0.00001 -0.00001 -0.00003 -0.00003 1.91065 A6 1.92336 -0.00000 0.00001 0.00032 0.00033 1.92369 A7 1.93811 -0.00002 -0.00000 -0.00045 -0.00045 1.93766 A8 1.91297 -0.00000 -0.00000 0.00008 0.00008 1.91305 A9 1.90102 0.00001 -0.00000 -0.00001 -0.00001 1.90101 A10 1.87725 0.00001 0.00001 0.00009 0.00009 1.87734 D1 2.61799 0.00702 0.00000 0.00000 -0.00000 2.61799 D2 -0.52609 0.00439 0.00013 0.00059 0.00071 -0.52538 D3 -0.02077 -0.00138 0.00009 0.00372 0.00381 -0.01696 D4 2.08443 -0.00138 0.00009 0.00401 0.00410 2.08852 D5 -2.12046 -0.00138 0.00010 0.00403 0.00413 -2.11633 D6 3.12345 0.00139 -0.00004 0.00310 0.00306 3.12650 D7 -1.05454 0.00139 -0.00005 0.00339 0.00334 -1.05120 D8 1.02376 0.00138 -0.00003 0.00341 0.00338 1.02714 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.004219 0.001800 NO RMS Displacement 0.001977 0.001200 NO Predicted change in Energy=-6.739400D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.258403 -0.256298 -0.193731 2 6 0 -0.024867 -0.157509 0.982014 3 8 0 1.265255 -0.229317 1.437562 4 1 0 1.364003 0.304440 2.242877 5 6 0 -1.074230 0.046541 2.060019 6 1 0 -2.061019 0.105909 1.600086 7 1 0 -1.050555 -0.784580 2.773743 8 1 0 -0.887150 0.970815 2.621615 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202778 0.000000 3 O 2.232348 1.370071 0.000000 4 H 2.980552 1.931873 0.971175 0.000000 5 C 2.415921 1.518188 2.436543 2.458643 0.000000 6 H 2.568735 2.144136 3.347072 3.490468 1.090328 7 H 3.116487 2.157673 2.730691 2.701458 1.095777 8 H 3.134853 2.169088 2.734071 2.378063 1.097576 6 7 8 6 H 0.000000 7 H 1.786472 0.000000 8 H 1.780324 1.769536 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8715702 9.5167963 5.2615423 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3313687858 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000010 0.002484 0.000054 Rot= 1.000000 -0.000415 0.000006 0.000207 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.068687082 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000535373 -0.005758808 0.000589500 2 6 0.000382952 0.007030691 0.000042884 3 8 0.001746955 0.003991636 -0.004310421 4 1 -0.001592117 -0.005259910 0.003680138 5 6 -0.000002769 -0.000003403 -0.000003434 6 1 -0.000000349 0.000001175 0.000000307 7 1 -0.000000147 -0.000000095 -0.000000372 8 1 0.000000848 -0.000001287 0.000001397 ------------------------------------------------------------------- Cartesian Forces: Max 0.007030691 RMS 0.002619532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007023137 RMS 0.001790126 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 26 out of 61 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= -6.92D-08 DEPred=-6.74D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 9.03D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00101 0.03588 0.05936 0.06872 0.13091 Eigenvalues --- 0.13295 0.14191 0.15473 0.21612 0.25466 Eigenvalues --- 0.33724 0.34112 0.35055 0.35495 0.41191 Eigenvalues --- 0.54222 0.969931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.10486077D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.67492 0.32508 Iteration 1 RMS(Cart)= 0.00063744 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27292 0.00000 -0.00000 0.00000 -0.00000 2.27292 R2 2.58906 0.00000 -0.00001 0.00001 0.00000 2.58906 R3 2.86896 -0.00000 -0.00001 0.00000 -0.00000 2.86896 R4 1.83525 -0.00000 -0.00000 0.00000 -0.00000 1.83525 R5 2.06042 0.00000 0.00000 -0.00000 0.00000 2.06042 R6 2.07072 -0.00000 0.00000 0.00001 0.00001 2.07073 R7 2.07412 -0.00000 0.00000 -0.00001 -0.00001 2.07411 A1 2.09851 0.00001 -0.00013 0.00013 0.00001 2.09852 A2 2.17844 -0.00001 0.00014 -0.00016 -0.00001 2.17843 A3 2.00624 -0.00000 -0.00002 0.00002 0.00001 2.00624 A4 1.92054 0.00000 -0.00008 0.00008 -0.00000 1.92054 A5 1.91065 0.00000 0.00001 0.00000 0.00001 1.91067 A6 1.92369 -0.00000 -0.00011 0.00001 -0.00009 1.92360 A7 1.93766 0.00000 0.00015 -0.00005 0.00009 1.93775 A8 1.91305 0.00000 -0.00003 -0.00002 -0.00005 1.91300 A9 1.90101 -0.00000 0.00000 0.00006 0.00006 1.90107 A10 1.87734 -0.00000 -0.00003 0.00000 -0.00003 1.87731 D1 2.61799 0.00702 0.00000 0.00000 0.00000 2.61800 D2 -0.52538 0.00438 -0.00023 0.00000 -0.00023 -0.52561 D3 -0.01696 -0.00139 -0.00124 0.00001 -0.00123 -0.01819 D4 2.08852 -0.00139 -0.00133 -0.00001 -0.00134 2.08719 D5 -2.11633 -0.00139 -0.00134 -0.00003 -0.00137 -2.11770 D6 3.12650 0.00139 -0.00099 0.00001 -0.00098 3.12552 D7 -1.05120 0.00139 -0.00109 -0.00000 -0.00109 -1.05229 D8 1.02714 0.00139 -0.00110 -0.00003 -0.00113 1.02601 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001314 0.001800 YES RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-1.509343D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2028 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3701 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5182 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0958 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0976 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.2356 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8154 -DE/DX = 0.0 ! ! A3 A(3,2,5) 114.9489 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.0387 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.4723 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.2194 -DE/DX = 0.0 ! ! A7 A(2,5,8) 111.0195 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.6095 -DE/DX = 0.0 ! ! A9 A(6,5,8) 108.92 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.5635 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 150.0 -DE/DX = 0.007 ! ! D2 D(5,2,3,4) -30.1018 -DE/DX = 0.0044 ! ! D3 D(1,2,5,6) -0.9718 -DE/DX = -0.0014 ! ! D4 D(1,2,5,7) 119.6635 -DE/DX = -0.0014 ! ! D5 D(1,2,5,8) -121.2565 -DE/DX = -0.0014 ! ! D6 D(3,2,5,6) 179.1354 -DE/DX = 0.0014 ! ! D7 D(3,2,5,7) -60.2293 -DE/DX = 0.0014 ! ! D8 D(3,2,5,8) 58.8506 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01529333 RMS(Int)= 0.01298842 Iteration 2 RMS(Cart)= 0.00034555 RMS(Int)= 0.01298243 Iteration 3 RMS(Cart)= 0.00000248 RMS(Int)= 0.01298243 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01298243 Iteration 1 RMS(Cart)= 0.00588526 RMS(Int)= 0.00498622 Iteration 2 RMS(Cart)= 0.00226222 RMS(Int)= 0.00554437 Iteration 3 RMS(Cart)= 0.00086881 RMS(Int)= 0.00601024 Iteration 4 RMS(Cart)= 0.00033357 RMS(Int)= 0.00621695 Iteration 5 RMS(Cart)= 0.00012805 RMS(Int)= 0.00629989 Iteration 6 RMS(Cart)= 0.00004916 RMS(Int)= 0.00633223 Iteration 7 RMS(Cart)= 0.00001887 RMS(Int)= 0.00634472 Iteration 8 RMS(Cart)= 0.00000724 RMS(Int)= 0.00634952 Iteration 9 RMS(Cart)= 0.00000278 RMS(Int)= 0.00635137 Iteration 10 RMS(Cart)= 0.00000107 RMS(Int)= 0.00635207 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00635235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.265475 -0.267428 -0.196214 2 6 0 -0.024150 -0.138732 0.975082 3 8 0 1.267356 -0.211623 1.426522 4 1 0 1.353218 0.266023 2.267931 5 6 0 -1.070960 0.052257 2.057956 6 1 0 -2.061069 0.093440 1.603170 7 1 0 -1.029684 -0.775597 2.774696 8 1 0 -0.896204 0.981660 2.615042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202803 0.000000 3 O 2.232926 1.370072 0.000000 4 H 2.996122 1.931949 0.971332 0.000000 5 C 2.415013 1.518192 2.436404 2.442627 0.000000 6 H 2.567521 2.144163 3.347040 3.482678 1.090340 7 H 3.109431 2.157616 2.722505 2.649530 1.095792 8 H 3.140255 2.169153 2.741805 2.385901 1.097577 6 7 8 6 H 0.000000 7 H 1.786464 0.000000 8 H 1.780373 1.769536 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8621220 9.5347576 5.2588940 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3369902749 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.010284 -0.001928 -0.009742 Rot= 0.999991 0.002765 -0.001842 -0.002768 Ang= 0.50 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.069711751 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000375674 -0.003000416 0.000404341 2 6 0.000241252 0.000574727 0.000878500 3 8 0.000506646 0.005308020 -0.004125417 4 1 -0.001250247 -0.004701037 0.002706028 5 6 0.000201811 0.001962784 0.000185844 6 1 0.000089155 0.000003405 -0.000006851 7 1 0.000049660 -0.000179210 -0.000204408 8 1 -0.000213951 0.000031726 0.000161963 ------------------------------------------------------------------- Cartesian Forces: Max 0.005308020 RMS 0.001947101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004995729 RMS 0.001410086 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 27 out of 61 All 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 0.03586 0.05936 0.06872 0.13090 Eigenvalues --- 0.13291 0.14189 0.15467 0.21610 0.25463 Eigenvalues --- 0.33724 0.34112 0.35055 0.35495 0.41225 Eigenvalues --- 0.54222 0.969931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.62639642D-04 EMin= 1.00707545D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00883165 RMS(Int)= 0.00017244 Iteration 2 RMS(Cart)= 0.00012484 RMS(Int)= 0.00008967 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008967 Iteration 1 RMS(Cart)= 0.00000623 RMS(Int)= 0.00000529 Iteration 2 RMS(Cart)= 0.00000240 RMS(Int)= 0.00000588 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27297 -0.00015 0.00000 0.00029 0.00029 2.27326 R2 2.58906 -0.00120 0.00000 -0.00364 -0.00364 2.58542 R3 2.86897 0.00024 0.00000 0.00089 0.00089 2.86986 R4 1.83555 -0.00008 0.00000 -0.00026 -0.00026 1.83529 R5 2.06044 -0.00008 0.00000 -0.00016 -0.00016 2.06029 R6 2.07075 0.00000 0.00000 0.00028 0.00028 2.07102 R7 2.07412 0.00007 0.00000 -0.00009 -0.00009 2.07402 A1 2.09938 -0.00089 0.00000 -0.00254 -0.00279 2.09658 A2 2.17694 0.00057 0.00000 0.00205 0.00179 2.17873 A3 2.00605 0.00031 0.00000 0.00207 0.00182 2.00787 A4 1.92047 -0.00002 0.00000 0.00048 0.00048 1.92096 A5 1.91067 -0.00011 0.00000 -0.00147 -0.00147 1.90920 A6 1.92359 -0.00039 0.00000 0.00209 0.00209 1.92568 A7 1.93774 0.00050 0.00000 -0.00048 -0.00048 1.93727 A8 1.91300 0.00007 0.00000 -0.00148 -0.00148 1.91152 A9 1.90107 -0.00012 0.00000 -0.00026 -0.00026 1.90081 A10 1.87732 0.00005 0.00000 0.00160 0.00160 1.87892 D1 2.72271 0.00500 0.00000 0.00000 0.00000 2.72272 D2 -0.46030 0.00460 0.00000 0.04015 0.04008 -0.42022 D3 -0.03889 -0.00016 0.00000 0.02695 0.02698 -0.01191 D4 2.06649 -0.00040 0.00000 0.02550 0.02553 2.09201 D5 -2.13840 -0.00026 0.00000 0.02854 0.02856 -2.10983 D6 -3.13696 0.00029 0.00000 -0.01511 -0.01513 3.13109 D7 -1.03159 0.00006 0.00000 -0.01656 -0.01658 -1.04817 D8 1.04672 0.00019 0.00000 -0.01352 -0.01354 1.03317 Item Value Threshold Converged? Maximum Force 0.001490 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.019927 0.001800 NO RMS Displacement 0.008824 0.001200 NO Predicted change in Energy=-8.131605D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.263697 -0.259126 -0.197996 2 6 0 -0.024388 -0.149277 0.975786 3 8 0 1.268182 -0.202867 1.421005 4 1 0 1.346888 0.258705 2.271870 5 6 0 -1.069691 0.050611 2.059173 6 1 0 -2.059641 0.090173 1.604094 7 1 0 -1.031424 -0.772469 2.781776 8 1 0 -0.893197 0.984250 2.608476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202955 0.000000 3 O 2.229570 1.368148 0.000000 4 H 2.993722 1.930462 0.971193 0.000000 5 C 2.416687 1.518664 2.436629 2.434831 0.000000 6 H 2.568064 2.143446 3.345713 3.475452 1.090258 7 H 3.119610 2.159650 2.732093 2.641911 1.095938 8 H 3.133455 2.169190 2.736949 2.378592 1.097527 6 7 8 6 H 0.000000 7 H 1.785586 0.000000 8 H 1.780098 1.770650 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8917665 9.5225357 5.2611126 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3748166997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001118 0.008138 -0.002048 Rot= 0.999999 -0.001026 -0.000443 -0.001208 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.069793296 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000471193 -0.004845522 0.000548626 2 6 0.000353806 0.005803299 -0.000159126 3 8 0.001233200 0.003819088 -0.003060065 4 1 -0.001095494 -0.004779635 0.002710014 5 6 -0.000030109 0.000015242 -0.000023031 6 1 -0.000003996 -0.000005146 -0.000000664 7 1 0.000001568 -0.000002236 -0.000003581 8 1 0.000012218 -0.000005091 -0.000012173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005803299 RMS 0.002186057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005938198 RMS 0.001514240 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 27 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.15D-05 DEPred=-8.13D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.73D-02 DXNew= 4.6470D-01 2.0191D-01 Trust test= 1.00D+00 RLast= 6.73D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03568 0.05934 0.06876 0.13076 Eigenvalues --- 0.13298 0.14191 0.15478 0.21621 0.25466 Eigenvalues --- 0.33729 0.34113 0.35056 0.35500 0.41297 Eigenvalues --- 0.54227 0.970011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.25213431D-07 EMin= 1.00728247D-03 Quartic linear search produced a step of 0.00531. Iteration 1 RMS(Cart)= 0.00125865 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000049 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27326 0.00000 0.00000 -0.00001 -0.00000 2.27325 R2 2.58542 0.00005 -0.00002 0.00005 0.00003 2.58546 R3 2.86986 -0.00001 0.00000 0.00000 0.00001 2.86987 R4 1.83529 0.00001 -0.00000 0.00002 0.00002 1.83531 R5 2.06029 0.00000 -0.00000 0.00000 -0.00000 2.06029 R6 2.07102 -0.00000 0.00000 -0.00001 -0.00001 2.07102 R7 2.07402 -0.00001 -0.00000 -0.00001 -0.00001 2.07401 A1 2.09658 0.00010 -0.00001 0.00033 0.00031 2.09689 A2 2.17873 -0.00010 0.00001 -0.00037 -0.00036 2.17837 A3 2.00787 -0.00000 0.00001 0.00004 0.00005 2.00792 A4 1.92096 0.00006 0.00000 0.00025 0.00025 1.92121 A5 1.90920 0.00001 -0.00001 -0.00001 -0.00002 1.90918 A6 1.92568 -0.00000 0.00001 0.00021 0.00022 1.92590 A7 1.93727 -0.00002 -0.00000 -0.00035 -0.00035 1.93691 A8 1.91152 -0.00000 -0.00001 0.00006 0.00006 1.91158 A9 1.90081 0.00001 -0.00000 0.00003 0.00003 1.90084 A10 1.87892 0.00001 0.00001 0.00006 0.00007 1.87899 D1 2.72272 0.00594 0.00000 0.00000 -0.00000 2.72271 D2 -0.42022 0.00372 0.00021 0.00041 0.00063 -0.41959 D3 -0.01191 -0.00117 0.00014 0.00234 0.00249 -0.00942 D4 2.09201 -0.00117 0.00014 0.00254 0.00268 2.09469 D5 -2.10983 -0.00117 0.00015 0.00253 0.00268 -2.10715 D6 3.13109 0.00117 -0.00008 0.00191 0.00183 3.13292 D7 -1.04817 0.00117 -0.00009 0.00211 0.00202 -1.04615 D8 1.03317 0.00117 -0.00007 0.00209 0.00202 1.03519 Item Value Threshold Converged? Maximum Force 0.000100 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.002680 0.001800 NO RMS Displacement 0.001259 0.001200 NO Predicted change in Energy=-3.709526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.263956 -0.257720 -0.198091 2 6 0 -0.024362 -0.149125 0.975747 3 8 0 1.268186 -0.203269 1.421014 4 1 0 1.347105 0.257381 2.272371 5 6 0 -1.069717 0.050591 2.059120 6 1 0 -2.059763 0.088755 1.604130 7 1 0 -1.030548 -0.771645 2.782630 8 1 0 -0.893913 0.985032 2.607265 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202953 0.000000 3 O 2.229781 1.368164 0.000000 4 H 2.993999 1.930648 0.971203 0.000000 5 C 2.416466 1.518667 2.436681 2.435009 0.000000 6 H 2.567678 2.143434 3.345751 3.475878 1.090258 7 H 3.120333 2.159807 2.731524 2.640548 1.095935 8 H 3.132300 2.168936 2.737503 2.379872 1.097520 6 7 8 6 H 0.000000 7 H 1.785619 0.000000 8 H 1.780112 1.770688 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8900808 9.5236541 5.2610488 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3739505706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000053 0.001589 0.000052 Rot= 1.000000 -0.000262 -0.000000 0.000122 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.069793334 A.U. after 7 cycles NFock= 7 Conv=0.89D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000391746 -0.004873464 0.000529324 2 6 0.000287529 0.005863051 -0.000107913 3 8 0.001234316 0.003794840 -0.003111114 4 1 -0.001127802 -0.004781996 0.002691160 5 6 -0.000003239 -0.000004672 -0.000002576 6 1 0.000000141 0.000001697 0.000000157 7 1 0.000000420 0.000000790 -0.000000200 8 1 0.000000382 -0.000000246 0.000001162 ------------------------------------------------------------------- Cartesian Forces: Max 0.005863051 RMS 0.002195062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005945685 RMS 0.001515689 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 27 out of 61 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= -3.78D-08 DEPred=-3.71D-08 R= 1.02D+00 Trust test= 1.02D+00 RLast= 5.74D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00103 0.03559 0.05931 0.06884 0.13113 Eigenvalues --- 0.13315 0.14211 0.15486 0.21464 0.25423 Eigenvalues --- 0.33704 0.34115 0.34962 0.35384 0.40629 Eigenvalues --- 0.54242 0.969631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.80542151D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.65500 0.34500 Iteration 1 RMS(Cart)= 0.00043165 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000075 Iteration 1 RMS(Cart)= 0.00000056 RMS(Int)= 0.00000047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27325 0.00000 0.00000 -0.00000 0.00000 2.27325 R2 2.58546 0.00000 -0.00001 0.00002 0.00000 2.58546 R3 2.86987 0.00000 -0.00000 0.00000 -0.00000 2.86986 R4 1.83531 -0.00000 -0.00001 0.00001 -0.00000 1.83531 R5 2.06029 -0.00000 0.00000 -0.00000 -0.00000 2.06029 R6 2.07102 -0.00000 0.00000 0.00000 0.00000 2.07102 R7 2.07401 0.00000 0.00000 -0.00001 -0.00001 2.07401 A1 2.09689 0.00001 -0.00011 0.00011 0.00001 2.09690 A2 2.17837 -0.00001 0.00012 -0.00014 -0.00001 2.17836 A3 2.00792 0.00000 -0.00002 0.00002 0.00001 2.00792 A4 1.92121 -0.00000 -0.00009 0.00008 -0.00001 1.92120 A5 1.90918 0.00000 0.00001 0.00000 0.00001 1.90919 A6 1.92590 -0.00000 -0.00007 0.00001 -0.00007 1.92583 A7 1.93691 0.00000 0.00012 -0.00005 0.00007 1.93698 A8 1.91158 0.00000 -0.00002 -0.00001 -0.00002 1.91155 A9 1.90084 -0.00000 -0.00001 0.00005 0.00004 1.90088 A10 1.87899 -0.00000 -0.00002 0.00000 -0.00002 1.87897 D1 2.72271 0.00595 0.00000 0.00000 0.00000 2.72272 D2 -0.41959 0.00371 -0.00022 0.00004 -0.00018 -0.41977 D3 -0.00942 -0.00118 -0.00086 0.00001 -0.00084 -0.01027 D4 2.09469 -0.00118 -0.00092 0.00001 -0.00091 2.09378 D5 -2.10715 -0.00118 -0.00093 -0.00001 -0.00094 -2.10809 D6 3.13292 0.00118 -0.00063 -0.00003 -0.00066 3.13226 D7 -1.04615 0.00118 -0.00070 -0.00003 -0.00072 -1.04687 D8 1.03519 0.00118 -0.00070 -0.00005 -0.00075 1.03444 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000892 0.001800 YES RMS Displacement 0.000432 0.001200 YES Predicted change in Energy=-7.100656D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.203 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3682 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0975 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1432 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8116 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.0452 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.0772 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.3881 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.3457 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.977 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.5254 -DE/DX = 0.0 ! ! A9 A(6,5,8) 108.9101 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.6581 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 156.0001 -DE/DX = 0.0059 ! ! D2 D(5,2,3,4) -24.0408 -DE/DX = 0.0037 ! ! D3 D(1,2,5,6) -0.5399 -DE/DX = -0.0012 ! ! D4 D(1,2,5,7) 120.0169 -DE/DX = -0.0012 ! ! D5 D(1,2,5,8) -120.7308 -DE/DX = -0.0012 ! ! D6 D(3,2,5,6) 179.5031 -DE/DX = 0.0012 ! ! D7 D(3,2,5,7) -59.9401 -DE/DX = 0.0012 ! ! D8 D(3,2,5,8) 59.3122 -DE/DX = 0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01529504 RMS(Int)= 0.01299115 Iteration 2 RMS(Cart)= 0.00034533 RMS(Int)= 0.01298516 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.01298516 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01298516 Iteration 1 RMS(Cart)= 0.00588573 RMS(Int)= 0.00498957 Iteration 2 RMS(Cart)= 0.00226303 RMS(Int)= 0.00554819 Iteration 3 RMS(Cart)= 0.00086946 RMS(Int)= 0.00601469 Iteration 4 RMS(Cart)= 0.00033397 RMS(Int)= 0.00622178 Iteration 5 RMS(Cart)= 0.00012827 RMS(Int)= 0.00630492 Iteration 6 RMS(Cart)= 0.00004926 RMS(Int)= 0.00633735 Iteration 7 RMS(Cart)= 0.00001892 RMS(Int)= 0.00634988 Iteration 8 RMS(Cart)= 0.00000727 RMS(Int)= 0.00635471 Iteration 9 RMS(Cart)= 0.00000279 RMS(Int)= 0.00635656 Iteration 10 RMS(Cart)= 0.00000107 RMS(Int)= 0.00635727 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00635755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.269778 -0.268471 -0.199712 2 6 0 -0.023623 -0.129785 0.969618 3 8 0 1.270043 -0.184318 1.411585 4 1 0 1.338135 0.216478 2.293780 5 6 0 -1.067036 0.056449 2.057262 6 1 0 -2.059797 0.075569 1.606986 7 1 0 -1.010142 -0.761980 2.783926 8 1 0 -0.904770 0.996057 2.600738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202979 0.000000 3 O 2.230338 1.368167 0.000000 4 H 3.006337 1.930722 0.971361 0.000000 5 C 2.415600 1.518671 2.436556 2.422064 0.000000 6 H 2.566454 2.143458 3.345677 3.469507 1.090270 7 H 3.113484 2.159769 2.723280 2.590758 1.095948 8 H 3.137637 2.168984 2.745393 2.394282 1.097525 6 7 8 6 H 0.000000 7 H 1.785623 0.000000 8 H 1.780149 1.770694 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8821969 9.5387147 5.2589427 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3787561470 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.008923 -0.000958 -0.008315 Rot= 0.999991 0.002765 -0.001597 -0.002956 Ang= 0.50 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.070618550 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000410888 -0.001970999 0.000275413 2 6 0.000102999 -0.000663170 0.000748478 3 8 0.000180170 0.004776978 -0.002839391 4 1 -0.000802352 -0.003923138 0.001735271 5 6 0.000166177 0.001985169 0.000112912 6 1 0.000075234 -0.000019020 -0.000004092 7 1 0.000043882 -0.000181963 -0.000185454 8 1 -0.000176998 -0.000003858 0.000156863 ------------------------------------------------------------------- Cartesian Forces: Max 0.004776978 RMS 0.001570734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003790125 RMS 0.001108184 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 28 out of 61 All 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 0.03557 0.05931 0.06884 0.13111 Eigenvalues --- 0.13313 0.14209 0.15481 0.21462 0.25419 Eigenvalues --- 0.33704 0.34115 0.34961 0.35383 0.40656 Eigenvalues --- 0.54242 0.969631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.55841604D-04 EMin= 1.02499107D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00817067 RMS(Int)= 0.00016420 Iteration 2 RMS(Cart)= 0.00011756 RMS(Int)= 0.00008663 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008663 Iteration 1 RMS(Cart)= 0.00000534 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000205 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27330 -0.00012 0.00000 0.00023 0.00023 2.27353 R2 2.58546 -0.00098 0.00000 -0.00285 -0.00285 2.58261 R3 2.86987 0.00020 0.00000 0.00070 0.00070 2.87058 R4 1.83561 -0.00010 0.00000 -0.00029 -0.00029 1.83531 R5 2.06031 -0.00007 0.00000 -0.00014 -0.00014 2.06017 R6 2.07104 0.00002 0.00000 0.00034 0.00034 2.07138 R7 2.07402 0.00005 0.00000 -0.00021 -0.00021 2.07381 A1 2.09773 -0.00078 0.00000 -0.00214 -0.00239 2.09534 A2 2.17694 0.00052 0.00000 0.00187 0.00162 2.17856 A3 2.00775 0.00026 0.00000 0.00178 0.00153 2.00928 A4 1.92114 -0.00002 0.00000 0.00044 0.00044 1.92158 A5 1.90920 -0.00009 0.00000 -0.00115 -0.00115 1.90804 A6 1.92582 -0.00037 0.00000 0.00187 0.00187 1.92769 A7 1.93697 0.00046 0.00000 -0.00064 -0.00064 1.93633 A8 1.91155 0.00005 0.00000 -0.00164 -0.00164 1.90992 A9 1.90088 -0.00009 0.00000 0.00029 0.00028 1.90116 A10 1.87897 0.00005 0.00000 0.00128 0.00128 1.88025 D1 2.82743 0.00373 0.00000 0.00000 0.00000 2.82744 D2 -0.35441 0.00379 0.00000 0.03951 0.03945 -0.31496 D3 -0.03096 0.00008 0.00000 0.02455 0.02456 -0.00640 D4 2.07309 -0.00015 0.00000 0.02295 0.02297 2.09606 D5 -2.12878 -0.00004 0.00000 0.02534 0.02536 -2.10342 D6 -3.13022 0.00005 0.00000 -0.01690 -0.01692 3.13604 D7 -1.02617 -0.00018 0.00000 -0.01850 -0.01852 -1.04469 D8 1.05515 -0.00007 0.00000 -0.01611 -0.01612 1.03902 Item Value Threshold Converged? Maximum Force 0.001463 0.000450 NO RMS Force 0.000581 0.000300 NO Maximum Displacement 0.019838 0.001800 NO RMS Displacement 0.008162 0.001200 NO Predicted change in Energy=-7.800784D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.268204 -0.261490 -0.201182 2 6 0 -0.023895 -0.140283 0.970598 3 8 0 1.270777 -0.174552 1.406955 4 1 0 1.333405 0.209955 2.296603 5 6 0 -1.066139 0.054832 2.058326 6 1 0 -2.058689 0.073355 1.607737 7 1 0 -1.013031 -0.759535 2.790094 8 1 0 -0.901192 0.997718 2.595054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203099 0.000000 3 O 2.227583 1.366659 0.000000 4 H 3.004387 1.929564 0.971205 0.000000 5 C 2.417051 1.519044 2.436817 2.416331 0.000000 6 H 2.567127 2.142889 3.344714 3.464029 1.090196 7 H 3.122587 2.161581 2.733323 2.586350 1.096130 8 H 3.131328 2.168767 2.739204 2.388110 1.097414 6 7 8 6 H 0.000000 7 H 1.784678 0.000000 8 H 1.780180 1.771577 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9068122 9.5277624 5.2605188 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4080624155 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001188 0.006791 -0.001660 Rot= 0.999999 -0.000741 -0.000395 -0.001414 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.070696903 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000305364 -0.003780561 0.000466840 2 6 0.000241320 0.004463148 -0.000265415 3 8 0.000732421 0.003263788 -0.001948633 4 1 -0.000663636 -0.003950319 0.001774778 5 6 -0.000012902 0.000016657 -0.000009183 6 1 -0.000004009 -0.000005585 -0.000002628 7 1 -0.000000114 -0.000003976 -0.000003690 8 1 0.000012285 -0.000003153 -0.000012068 ------------------------------------------------------------------- Cartesian Forces: Max 0.004463148 RMS 0.001693546 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004639116 RMS 0.001183053 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 28 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.84D-05 DEPred=-7.80D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 4.6470D-01 1.9556D-01 Trust test= 1.00D+00 RLast= 6.52D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00103 0.03538 0.05930 0.06887 0.13095 Eigenvalues --- 0.13317 0.14212 0.15491 0.21473 0.25422 Eigenvalues --- 0.33710 0.34116 0.34966 0.35390 0.40676 Eigenvalues --- 0.54247 0.969621000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.52688852D-08 EMin= 1.02516145D-03 Quartic linear search produced a step of 0.00759. Iteration 1 RMS(Cart)= 0.00086517 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000067 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27353 -0.00001 0.00000 -0.00002 -0.00002 2.27351 R2 2.58261 0.00003 -0.00002 0.00001 -0.00002 2.58260 R3 2.87058 -0.00002 0.00001 -0.00001 -0.00001 2.87057 R4 1.83531 0.00002 -0.00000 0.00003 0.00003 1.83534 R5 2.06017 0.00000 -0.00000 0.00001 0.00001 2.06018 R6 2.07138 0.00000 0.00000 -0.00000 -0.00000 2.07138 R7 2.07381 -0.00001 -0.00000 -0.00001 -0.00001 2.07380 A1 2.09534 0.00007 -0.00002 0.00025 0.00023 2.09557 A2 2.17856 -0.00006 0.00001 -0.00022 -0.00021 2.17835 A3 2.00928 -0.00001 0.00001 -0.00003 -0.00002 2.00926 A4 1.92158 0.00006 0.00000 0.00032 0.00032 1.92190 A5 1.90804 0.00000 -0.00001 -0.00000 -0.00001 1.90804 A6 1.92769 -0.00000 0.00001 0.00014 0.00016 1.92785 A7 1.93633 -0.00002 -0.00000 -0.00030 -0.00030 1.93602 A8 1.90992 -0.00000 -0.00001 0.00004 0.00002 1.90994 A9 1.90116 0.00001 0.00000 0.00005 0.00005 1.90121 A10 1.88025 0.00001 0.00001 0.00007 0.00008 1.88034 D1 2.82744 0.00464 0.00000 0.00000 -0.00000 2.82743 D2 -0.31496 0.00291 0.00030 0.00028 0.00058 -0.31438 D3 -0.00640 -0.00091 0.00019 0.00158 0.00177 -0.00463 D4 2.09606 -0.00091 0.00017 0.00171 0.00189 2.09795 D5 -2.10342 -0.00091 0.00019 0.00171 0.00190 -2.10152 D6 3.13604 0.00091 -0.00013 0.00128 0.00116 3.13720 D7 -1.04469 0.00091 -0.00014 0.00142 0.00128 -1.04341 D8 1.03902 0.00091 -0.00012 0.00141 0.00129 1.04031 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001843 0.001800 NO RMS Displacement 0.000865 0.001200 YES Predicted change in Energy=-2.679088D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.268378 -0.260515 -0.201261 2 6 0 -0.023897 -0.140216 0.970568 3 8 0 1.270735 -0.174757 1.406996 4 1 0 1.333584 0.209025 2.296955 5 6 0 -1.066159 0.054806 2.058291 6 1 0 -2.058768 0.072385 1.607785 7 1 0 -1.012460 -0.758964 2.790679 8 1 0 -0.901624 0.998236 2.594172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203090 0.000000 3 O 2.227715 1.366651 0.000000 4 H 3.004635 1.929774 0.971219 0.000000 5 C 2.416910 1.519041 2.436792 2.416508 0.000000 6 H 2.566897 2.142882 3.344694 3.464343 1.090200 7 H 3.123109 2.161691 2.732920 2.585476 1.096129 8 H 3.130479 2.168541 2.739423 2.389005 1.097407 6 7 8 6 H 0.000000 7 H 1.784696 0.000000 8 H 1.780209 1.771625 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9056244 9.5288072 5.2605565 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4081777107 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000054 0.001103 0.000039 Rot= 1.000000 -0.000179 0.000003 0.000074 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.070696930 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000252765 -0.003806931 0.000443075 2 6 0.000191553 0.004524375 -0.000207573 3 8 0.000762422 0.003238490 -0.001987369 4 1 -0.000699479 -0.003953623 0.001753317 5 6 -0.000002041 -0.000003253 -0.000002169 6 1 -0.000000177 0.000000718 0.000000274 7 1 -0.000000143 0.000000696 0.000000147 8 1 0.000000630 -0.000000471 0.000000297 ------------------------------------------------------------------- Cartesian Forces: Max 0.004524375 RMS 0.001701910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004647650 RMS 0.001184920 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 28 out of 61 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= -2.64D-08 DEPred=-2.68D-08 R= 9.85D-01 Trust test= 9.85D-01 RLast= 3.95D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00101 0.03516 0.05926 0.06893 0.13165 Eigenvalues --- 0.13613 0.14324 0.15453 0.21398 0.25481 Eigenvalues --- 0.33762 0.34111 0.35026 0.35430 0.40322 Eigenvalues --- 0.54299 0.969661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.55284365D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.79753 0.20247 Iteration 1 RMS(Cart)= 0.00017413 RMS(Int)= 0.00000058 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000058 Iteration 1 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27351 0.00000 0.00000 -0.00000 0.00000 2.27351 R2 2.58260 0.00000 0.00000 0.00001 0.00001 2.58261 R3 2.87057 -0.00000 0.00000 -0.00000 -0.00000 2.87057 R4 1.83534 -0.00000 -0.00001 0.00001 -0.00000 1.83534 R5 2.06018 0.00000 -0.00000 0.00000 -0.00000 2.06018 R6 2.07138 -0.00000 0.00000 0.00000 0.00000 2.07139 R7 2.07380 -0.00000 0.00000 -0.00001 -0.00000 2.07380 A1 2.09557 0.00000 -0.00005 0.00005 0.00000 2.09557 A2 2.17835 -0.00000 0.00004 -0.00005 -0.00001 2.17834 A3 2.00926 0.00000 0.00000 0.00000 0.00001 2.00927 A4 1.92190 -0.00000 -0.00006 0.00003 -0.00003 1.92187 A5 1.90804 0.00000 0.00000 0.00000 0.00001 1.90804 A6 1.92785 0.00000 -0.00003 0.00001 -0.00003 1.92782 A7 1.93602 -0.00000 0.00006 -0.00004 0.00003 1.93605 A8 1.90994 -0.00000 -0.00001 -0.00000 -0.00001 1.90993 A9 1.90121 -0.00000 -0.00001 0.00003 0.00002 1.90123 A10 1.88034 -0.00000 -0.00002 0.00000 -0.00001 1.88032 D1 2.82743 0.00465 0.00000 0.00000 0.00000 2.82743 D2 -0.31438 0.00290 -0.00012 0.00002 -0.00010 -0.31449 D3 -0.00463 -0.00092 -0.00036 0.00000 -0.00035 -0.00499 D4 2.09795 -0.00092 -0.00038 0.00000 -0.00038 2.09757 D5 -2.10152 -0.00092 -0.00038 -0.00001 -0.00039 -2.10191 D6 3.13720 0.00092 -0.00023 -0.00001 -0.00024 3.13695 D7 -1.04341 0.00092 -0.00026 -0.00001 -0.00027 -1.04368 D8 1.04031 0.00092 -0.00026 -0.00002 -0.00028 1.04003 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000364 0.001800 YES RMS Displacement 0.000174 0.001200 YES Predicted change in Energy=-2.446401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2031 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3667 -DE/DX = 0.0 ! ! R3 R(2,5) 1.519 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0974 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0674 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8103 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.1223 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1169 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.3224 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.4576 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.926 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.4315 -DE/DX = 0.0 ! ! A9 A(6,5,8) 108.9314 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.7353 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 162.0001 -DE/DX = 0.0046 ! ! D2 D(5,2,3,4) -18.0128 -DE/DX = 0.0029 ! ! D3 D(1,2,5,6) -0.2654 -DE/DX = -0.0009 ! ! D4 D(1,2,5,7) 120.2035 -DE/DX = -0.0009 ! ! D5 D(1,2,5,8) -120.4081 -DE/DX = -0.0009 ! ! D6 D(3,2,5,6) 179.7481 -DE/DX = 0.0009 ! ! D7 D(3,2,5,7) -59.783 -DE/DX = 0.0009 ! ! D8 D(3,2,5,8) 59.6054 -DE/DX = 0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01529298 RMS(Int)= 0.01299348 Iteration 2 RMS(Cart)= 0.00034527 RMS(Int)= 0.01298750 Iteration 3 RMS(Cart)= 0.00000236 RMS(Int)= 0.01298750 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01298750 Iteration 1 RMS(Cart)= 0.00588463 RMS(Int)= 0.00499235 Iteration 2 RMS(Cart)= 0.00226309 RMS(Int)= 0.00555135 Iteration 3 RMS(Cart)= 0.00086977 RMS(Int)= 0.00601837 Iteration 4 RMS(Cart)= 0.00033420 RMS(Int)= 0.00622577 Iteration 5 RMS(Cart)= 0.00012841 RMS(Int)= 0.00630907 Iteration 6 RMS(Cart)= 0.00004933 RMS(Int)= 0.00634158 Iteration 7 RMS(Cart)= 0.00001895 RMS(Int)= 0.00635414 Iteration 8 RMS(Cart)= 0.00000728 RMS(Int)= 0.00635898 Iteration 9 RMS(Cart)= 0.00000280 RMS(Int)= 0.00636084 Iteration 10 RMS(Cart)= 0.00000107 RMS(Int)= 0.00636155 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00636183 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.272906 -0.270847 -0.201984 2 6 0 -0.023153 -0.120397 0.965268 3 8 0 1.272303 -0.154817 1.399269 4 1 0 1.326551 0.165954 2.314550 5 6 0 -1.064094 0.060789 2.056647 6 1 0 -2.058792 0.058527 1.610403 7 1 0 -0.992644 -0.748617 2.792365 8 1 0 -0.914233 1.009407 2.587667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203116 0.000000 3 O 2.228261 1.366656 0.000000 4 H 3.013636 1.929834 0.971378 0.000000 5 C 2.416066 1.519044 2.436675 2.406815 0.000000 6 H 2.565662 2.142904 3.344591 3.459467 1.090212 7 H 3.116474 2.161679 2.724573 2.538388 1.096140 8 H 3.135682 2.168562 2.747480 2.409797 1.097414 6 7 8 6 H 0.000000 7 H 1.784709 0.000000 8 H 1.780234 1.771637 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8989657 9.5409586 5.2591217 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4120630838 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.007489 -0.000047 -0.006812 Rot= 0.999991 0.002746 -0.001337 -0.003098 Ang= 0.50 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.071288911 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000423012 -0.000794670 0.000109164 2 6 -0.000043303 -0.002054311 0.000695082 3 8 -0.000042747 0.003930682 -0.001715236 4 1 -0.000423497 -0.002834893 0.000888604 5 6 0.000129016 0.002008249 0.000031914 6 1 0.000060010 -0.000037351 -0.000000515 7 1 0.000042504 -0.000179297 -0.000167140 8 1 -0.000144996 -0.000038408 0.000158128 ------------------------------------------------------------------- Cartesian Forces: Max 0.003930682 RMS 0.001243188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002875650 RMS 0.000792664 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 29 out of 61 All 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 0.03514 0.05926 0.06893 0.13158 Eigenvalues --- 0.13615 0.14323 0.15447 0.21398 0.25478 Eigenvalues --- 0.33763 0.34112 0.35027 0.35432 0.40348 Eigenvalues --- 0.54299 0.969661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51693182D-04 EMin= 1.01173410D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00802712 RMS(Int)= 0.00016317 Iteration 2 RMS(Cart)= 0.00011620 RMS(Int)= 0.00008604 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008604 Iteration 1 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000377 Iteration 2 RMS(Cart)= 0.00000171 RMS(Int)= 0.00000419 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000454 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27356 -0.00009 0.00000 0.00015 0.00015 2.27371 R2 2.58261 -0.00073 0.00000 -0.00191 -0.00191 2.58069 R3 2.87058 0.00017 0.00000 0.00048 0.00048 2.87106 R4 1.83564 -0.00012 0.00000 -0.00031 -0.00031 1.83533 R5 2.06020 -0.00005 0.00000 -0.00011 -0.00011 2.06009 R6 2.07140 0.00002 0.00000 0.00039 0.00039 2.07180 R7 2.07381 0.00002 0.00000 -0.00032 -0.00032 2.07349 A1 2.09638 -0.00065 0.00000 -0.00169 -0.00194 2.09444 A2 2.17695 0.00046 0.00000 0.00166 0.00142 2.17837 A3 2.00910 0.00022 0.00000 0.00152 0.00127 2.01038 A4 1.92180 -0.00001 0.00000 -0.00003 -0.00003 1.92177 A5 1.90805 -0.00007 0.00000 -0.00080 -0.00080 1.90725 A6 1.92782 -0.00036 0.00000 0.00185 0.00185 1.92966 A7 1.93604 0.00043 0.00000 -0.00101 -0.00101 1.93503 A8 1.90993 0.00004 0.00000 -0.00173 -0.00173 1.90821 A9 1.90123 -0.00006 0.00000 0.00077 0.00077 1.90200 A10 1.88033 0.00003 0.00000 0.00091 0.00091 1.88124 D1 2.93215 0.00229 0.00000 0.00000 0.00000 2.93215 D2 -0.24909 0.00288 0.00000 0.03943 0.03938 -0.20971 D3 -0.02568 0.00037 0.00000 0.02419 0.02421 -0.00147 D4 2.07688 0.00014 0.00000 0.02270 0.02272 2.09959 D5 -2.12260 0.00022 0.00000 0.02438 0.02440 -2.09820 D6 -3.12554 -0.00022 0.00000 -0.01722 -0.01723 3.14041 D7 -1.02298 -0.00045 0.00000 -0.01871 -0.01873 -1.04171 D8 1.06072 -0.00036 0.00000 -0.01703 -0.01704 1.04368 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.000547 0.000300 NO Maximum Displacement 0.019630 0.001800 NO RMS Displacement 0.008020 0.001200 NO Predicted change in Energy=-7.603261D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.271533 -0.264042 -0.203302 2 6 0 -0.023444 -0.130784 0.966472 3 8 0 1.272992 -0.144533 1.395477 4 1 0 1.323154 0.159282 2.316582 5 6 0 -1.063536 0.059172 2.057525 6 1 0 -2.058084 0.056317 1.611099 7 1 0 -0.995939 -0.746166 2.798363 8 1 0 -0.910577 1.010755 2.581969 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203195 0.000000 3 O 2.226193 1.365643 0.000000 4 H 3.011984 1.928798 0.971213 0.000000 5 C 2.417246 1.519299 2.437041 2.402794 0.000000 6 H 2.566407 2.142500 3.344085 3.455586 1.090152 7 H 3.125253 2.163392 2.734612 2.535772 1.096348 8 H 3.129092 2.167935 2.740516 2.405200 1.097245 6 7 8 6 H 0.000000 7 H 1.783739 0.000000 8 H 1.780537 1.772254 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9178642 9.5314431 5.2599676 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4317284594 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001108 0.006706 -0.001277 Rot= 0.999999 -0.000682 -0.000333 -0.001498 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.071365119 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000157813 -0.002591728 0.000340949 2 6 0.000165988 0.003008669 -0.000316273 3 8 0.000254303 0.002402364 -0.000999187 4 1 -0.000277936 -0.002828500 0.000974450 5 6 0.000009816 0.000011565 0.000018089 6 1 0.000000393 -0.000000931 -0.000007340 7 1 0.000001079 -0.000005859 -0.000006352 8 1 0.000004170 0.000004421 -0.000004337 ------------------------------------------------------------------- Cartesian Forces: Max 0.003008669 RMS 0.001152899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003179430 RMS 0.000811185 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 29 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.62D-05 DEPred=-7.60D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 4.6470D-01 1.9459D-01 Trust test= 1.00D+00 RLast= 6.49D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03514 0.05925 0.06894 0.13145 Eigenvalues --- 0.13607 0.14332 0.15417 0.21409 0.25482 Eigenvalues --- 0.33767 0.34111 0.35033 0.35441 0.40312 Eigenvalues --- 0.54307 0.969641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.16480475D-07 EMin= 1.01257395D-03 Quartic linear search produced a step of 0.00623. Iteration 1 RMS(Cart)= 0.00024617 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000054 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27371 -0.00001 0.00000 -0.00001 -0.00001 2.27370 R2 2.58069 -0.00003 -0.00001 -0.00018 -0.00020 2.58050 R3 2.87106 -0.00001 0.00000 0.00001 0.00001 2.87107 R4 1.83533 0.00003 -0.00000 0.00002 0.00001 1.83534 R5 2.06009 0.00000 -0.00000 0.00001 0.00001 2.06010 R6 2.07180 0.00000 0.00000 -0.00000 0.00000 2.07180 R7 2.07349 0.00000 -0.00000 -0.00000 -0.00001 2.07349 A1 2.09444 0.00005 -0.00001 0.00010 0.00009 2.09453 A2 2.17837 -0.00001 0.00001 0.00003 0.00004 2.17840 A3 2.01038 -0.00004 0.00001 -0.00013 -0.00013 2.01025 A4 1.92177 0.00012 -0.00000 0.00081 0.00081 1.92258 A5 1.90725 -0.00001 -0.00000 -0.00003 -0.00003 1.90722 A6 1.92966 -0.00001 0.00001 -0.00004 -0.00003 1.92963 A7 1.93503 -0.00001 -0.00001 -0.00006 -0.00006 1.93497 A8 1.90821 0.00000 -0.00001 -0.00003 -0.00004 1.90816 A9 1.90200 0.00001 0.00000 0.00006 0.00006 1.90206 A10 1.88124 0.00001 0.00001 0.00010 0.00011 1.88134 D1 2.93215 0.00318 0.00000 0.00000 -0.00000 2.93215 D2 -0.20971 0.00200 0.00025 -0.00001 0.00024 -0.20948 D3 -0.00147 -0.00062 0.00015 -0.00027 -0.00012 -0.00159 D4 2.09959 -0.00063 0.00014 -0.00035 -0.00021 2.09938 D5 -2.09820 -0.00062 0.00015 -0.00029 -0.00014 -2.09834 D6 3.14041 0.00062 -0.00011 -0.00026 -0.00037 3.14004 D7 -1.04171 0.00062 -0.00012 -0.00035 -0.00046 -1.04217 D8 1.04368 0.00062 -0.00011 -0.00028 -0.00039 1.04329 Item Value Threshold Converged? Maximum Force 0.000121 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000823 0.001800 YES RMS Displacement 0.000246 0.001200 YES Predicted change in Energy=-5.523090D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2032 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3656 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5193 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0963 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0972 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0028 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8112 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.186 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1095 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 109.2774 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.5615 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.8693 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.3321 -DE/DX = 0.0 ! ! A9 A(6,5,8) 108.9764 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.7869 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 168.0001 -DE/DX = 0.0032 ! ! D2 D(5,2,3,4) -12.0158 -DE/DX = 0.002 ! ! D3 D(1,2,5,6) -0.0842 -DE/DX = -0.0006 ! ! D4 D(1,2,5,7) 120.2978 -DE/DX = -0.0006 ! ! D5 D(1,2,5,8) -120.2183 -DE/DX = -0.0006 ! ! D6 D(3,2,5,6) 179.9325 -DE/DX = 0.0006 ! ! D7 D(3,2,5,7) -59.6854 -DE/DX = 0.0006 ! ! D8 D(3,2,5,8) 59.7985 -DE/DX = 0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528867 RMS(Int)= 0.01299534 Iteration 2 RMS(Cart)= 0.00034530 RMS(Int)= 0.01298936 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.01298936 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01298936 Iteration 1 RMS(Cart)= 0.00588276 RMS(Int)= 0.00499475 Iteration 2 RMS(Cart)= 0.00226276 RMS(Int)= 0.00555409 Iteration 3 RMS(Cart)= 0.00086986 RMS(Int)= 0.00602154 Iteration 4 RMS(Cart)= 0.00033434 RMS(Int)= 0.00622921 Iteration 5 RMS(Cart)= 0.00012850 RMS(Int)= 0.00631265 Iteration 6 RMS(Cart)= 0.00004938 RMS(Int)= 0.00634522 Iteration 7 RMS(Cart)= 0.00001898 RMS(Int)= 0.00635781 Iteration 8 RMS(Cart)= 0.00000729 RMS(Int)= 0.00636266 Iteration 9 RMS(Cart)= 0.00000280 RMS(Int)= 0.00636452 Iteration 10 RMS(Cart)= 0.00000108 RMS(Int)= 0.00636524 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00636552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.274771 -0.274183 -0.203095 2 6 0 -0.022777 -0.110704 0.962022 3 8 0 1.274032 -0.123597 1.389596 4 1 0 1.318641 0.114611 2.330259 5 6 0 -1.062163 0.065237 2.056108 6 1 0 -2.058135 0.042112 1.613410 7 1 0 -0.977133 -0.735367 2.800290 8 1 0 -0.924662 1.021891 2.575595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203214 0.000000 3 O 2.226687 1.365540 0.000000 4 H 3.017947 1.929311 0.971380 0.000000 5 C 2.416442 1.519310 2.436741 2.397046 0.000000 6 H 2.565175 2.142508 3.343784 3.452788 1.090172 7 H 3.118706 2.163384 2.726182 2.492784 1.096360 8 H 3.134212 2.167899 2.748271 2.432233 1.097251 6 7 8 6 H 0.000000 7 H 1.783738 0.000000 8 H 1.780597 1.772342 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9120372 9.5414283 5.2595036 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4364738272 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.006142 0.000510 -0.005236 Rot= 0.999990 0.002768 -0.001061 -0.003250 Ang= 0.50 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.071700160 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000388279 0.000476410 -0.000091278 2 6 -0.000182597 -0.003538382 0.000740458 3 8 -0.000099152 0.002833158 -0.000849795 4 1 -0.000165348 -0.001505481 0.000244136 5 6 0.000082795 0.002019057 -0.000061010 6 1 0.000044473 -0.000046549 0.000002815 7 1 0.000050096 -0.000168692 -0.000151132 8 1 -0.000118546 -0.000069520 0.000165806 ------------------------------------------------------------------- Cartesian Forces: Max 0.003538382 RMS 0.001095284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001894086 RMS 0.000541351 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 30 out of 61 All 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 0.03514 0.05925 0.06894 0.13138 Eigenvalues --- 0.13609 0.14330 0.15411 0.21410 0.25480 Eigenvalues --- 0.33768 0.34111 0.35034 0.35444 0.40338 Eigenvalues --- 0.54306 0.969641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48766739D-04 EMin= 1.01221850D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00764531 RMS(Int)= 0.00015858 Iteration 2 RMS(Cart)= 0.00011314 RMS(Int)= 0.00008438 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008438 Iteration 1 RMS(Cart)= 0.00000390 RMS(Int)= 0.00000331 Iteration 2 RMS(Cart)= 0.00000150 RMS(Int)= 0.00000368 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00000399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27374 -0.00006 0.00000 0.00007 0.00007 2.27382 R2 2.58050 -0.00045 0.00000 -0.00124 -0.00124 2.57926 R3 2.87108 0.00013 0.00000 0.00031 0.00031 2.87139 R4 1.83564 -0.00014 0.00000 -0.00032 -0.00032 1.83532 R5 2.06013 -0.00004 0.00000 -0.00008 -0.00008 2.06005 R6 2.07182 0.00002 0.00000 0.00044 0.00044 2.07226 R7 2.07350 0.00000 0.00000 -0.00040 -0.00040 2.07310 A1 2.09533 -0.00051 0.00000 -0.00128 -0.00152 2.09381 A2 2.17703 0.00038 0.00000 0.00168 0.00144 2.17847 A3 2.01008 0.00017 0.00000 0.00106 0.00082 2.01091 A4 1.92252 -0.00004 0.00000 0.00024 0.00024 1.92276 A5 1.90723 -0.00005 0.00000 -0.00053 -0.00053 1.90670 A6 1.92963 -0.00036 0.00000 0.00157 0.00157 1.93119 A7 1.93496 0.00041 0.00000 -0.00102 -0.00102 1.93394 A8 1.90816 0.00003 0.00000 -0.00183 -0.00183 1.90634 A9 1.90206 -0.00005 0.00000 0.00119 0.00119 1.90325 A10 1.88135 0.00002 0.00000 0.00062 0.00062 1.88197 D1 3.03687 0.00074 0.00000 0.00000 0.00000 3.03687 D2 -0.14405 0.00189 0.00000 0.03906 0.03902 -0.10503 D3 -0.02228 0.00067 0.00000 0.02199 0.02201 -0.00028 D4 2.07869 0.00046 0.00000 0.02037 0.02038 2.09907 D5 -2.11903 0.00051 0.00000 0.02150 0.02151 -2.09752 D6 -3.12245 -0.00052 0.00000 -0.01908 -0.01909 -3.14154 D7 -1.02148 -0.00074 0.00000 -0.02070 -0.02071 -1.04219 D8 1.06398 -0.00069 0.00000 -0.01957 -0.01958 1.04440 Item Value Threshold Converged? Maximum Force 0.001434 0.000450 NO RMS Force 0.000518 0.000300 NO Maximum Displacement 0.020982 0.001800 NO RMS Displacement 0.007640 0.001200 NO Predicted change in Energy=-7.463606D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.273510 -0.268665 -0.204206 2 6 0 -0.023158 -0.121210 0.963440 3 8 0 1.274421 -0.112494 1.386669 4 1 0 1.316993 0.108946 2.331339 5 6 0 -1.061966 0.063629 2.056838 6 1 0 -2.057796 0.041063 1.613894 7 1 0 -0.981579 -0.733686 2.805396 8 1 0 -0.920372 1.022417 2.570815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203253 0.000000 3 O 2.225167 1.364886 0.000000 4 H 3.016833 1.928762 0.971210 0.000000 5 C 2.417520 1.519475 2.436976 2.395172 0.000000 6 H 2.566144 2.142235 3.343484 3.450874 1.090131 7 H 3.126550 2.164833 2.736459 2.493631 1.096591 8 H 3.128269 2.167148 2.739953 2.428493 1.097040 6 7 8 6 H 0.000000 7 H 1.782739 0.000000 8 H 1.781148 1.772758 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9256563 9.5335991 5.2598393 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4484518563 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001150 0.005345 -0.000922 Rot= 0.999998 -0.000418 -0.000270 -0.001676 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071774999 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000080211 -0.001306233 0.000190267 2 6 0.000062075 0.001499165 -0.000196145 3 8 0.000110034 0.001277924 -0.000344287 4 1 -0.000092133 -0.001478725 0.000370480 5 6 -0.000013375 -0.000005192 -0.000010910 6 1 -0.000001409 0.000006930 -0.000003520 7 1 0.000008505 0.000005529 -0.000004525 8 1 0.000006514 0.000000602 -0.000001361 ------------------------------------------------------------------- Cartesian Forces: Max 0.001499165 RMS 0.000582214 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001611240 RMS 0.000411124 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 30 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.48D-05 DEPred=-7.46D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 4.6470D-01 1.9158D-01 Trust test= 1.00D+00 RLast= 6.39D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03497 0.05925 0.06900 0.13138 Eigenvalues --- 0.13607 0.14333 0.15416 0.21411 0.25482 Eigenvalues --- 0.33770 0.34111 0.35039 0.35454 0.40335 Eigenvalues --- 0.54312 0.969641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.99797630D-08 EMin= 1.01267434D-03 Quartic linear search produced a step of 0.00708. Iteration 1 RMS(Cart)= 0.00015373 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000060 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27382 -0.00001 0.00000 -0.00002 -0.00002 2.27380 R2 2.57926 0.00002 -0.00001 0.00005 0.00004 2.57930 R3 2.87139 -0.00001 0.00000 -0.00003 -0.00003 2.87136 R4 1.83532 0.00002 -0.00000 0.00003 0.00003 1.83535 R5 2.06005 0.00000 -0.00000 0.00000 0.00000 2.06005 R6 2.07226 -0.00001 0.00000 -0.00001 -0.00001 2.07225 R7 2.07310 0.00000 -0.00000 -0.00000 -0.00000 2.07310 A1 2.09381 0.00004 -0.00001 0.00014 0.00013 2.09394 A2 2.17847 -0.00003 0.00001 -0.00010 -0.00009 2.17838 A3 2.01091 -0.00001 0.00001 -0.00004 -0.00004 2.01087 A4 1.92276 0.00002 0.00000 0.00007 0.00007 1.92283 A5 1.90670 0.00000 -0.00000 0.00004 0.00004 1.90673 A6 1.93119 -0.00001 0.00001 -0.00003 -0.00002 1.93117 A7 1.93394 -0.00001 -0.00001 -0.00010 -0.00011 1.93383 A8 1.90634 0.00001 -0.00001 0.00008 0.00007 1.90641 A9 1.90325 0.00000 0.00001 0.00004 0.00005 1.90330 A10 1.88197 0.00000 0.00000 -0.00003 -0.00003 1.88194 D1 3.03687 0.00161 0.00000 0.00000 -0.00000 3.03687 D2 -0.10503 0.00102 0.00028 0.00004 0.00031 -0.10471 D3 -0.00028 -0.00032 0.00016 -0.00024 -0.00008 -0.00036 D4 2.09907 -0.00031 0.00014 -0.00013 0.00002 2.09909 D5 -2.09752 -0.00032 0.00015 -0.00025 -0.00010 -2.09762 D6 -3.14154 0.00031 -0.00014 -0.00028 -0.00042 3.14123 D7 -1.04219 0.00032 -0.00015 -0.00017 -0.00032 -1.04251 D8 1.04440 0.00031 -0.00014 -0.00029 -0.00043 1.04397 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-1.084663D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2033 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3649 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5195 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0966 -DE/DX = 0.0 ! ! R7 R(5,8) 1.097 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9665 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8171 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.2164 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1658 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.2457 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.6491 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.8065 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.225 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.0481 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.8289 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 174.0001 -DE/DX = 0.0016 ! ! D2 D(5,2,3,4) -6.0177 -DE/DX = 0.001 ! ! D3 D(1,2,5,6) -0.0158 -DE/DX = -0.0003 ! ! D4 D(1,2,5,7) 120.2681 -DE/DX = -0.0003 ! ! D5 D(1,2,5,8) -120.179 -DE/DX = -0.0003 ! ! D6 D(3,2,5,6) 180.003 -DE/DX = 0.0003 ! ! D7 D(3,2,5,7) -59.7131 -DE/DX = 0.0003 ! ! D8 D(3,2,5,8) 59.8398 -DE/DX = 0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528632 RMS(Int)= 0.01299635 Iteration 2 RMS(Cart)= 0.00034538 RMS(Int)= 0.01299037 Iteration 3 RMS(Cart)= 0.00000233 RMS(Int)= 0.01299036 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01299036 Iteration 1 RMS(Cart)= 0.00588074 RMS(Int)= 0.00499589 Iteration 2 RMS(Cart)= 0.00226203 RMS(Int)= 0.00555539 Iteration 3 RMS(Cart)= 0.00086967 RMS(Int)= 0.00602305 Iteration 4 RMS(Cart)= 0.00033431 RMS(Int)= 0.00623085 Iteration 5 RMS(Cart)= 0.00012850 RMS(Int)= 0.00631435 Iteration 6 RMS(Cart)= 0.00004939 RMS(Int)= 0.00634695 Iteration 7 RMS(Cart)= 0.00001899 RMS(Int)= 0.00635955 Iteration 8 RMS(Cart)= 0.00000730 RMS(Int)= 0.00636441 Iteration 9 RMS(Cart)= 0.00000281 RMS(Int)= 0.00636628 Iteration 10 RMS(Cart)= 0.00000108 RMS(Int)= 0.00636700 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00636727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.275470 -0.278627 -0.202984 2 6 0 -0.022460 -0.100909 0.959883 3 8 0 1.275303 -0.091000 1.382592 4 1 0 1.314198 0.063146 2.340881 5 6 0 -1.061219 0.069738 2.055617 6 1 0 -2.057818 0.026700 1.615892 7 1 0 -0.963747 -0.722431 2.807608 8 1 0 -0.935755 1.033382 2.564696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203269 0.000000 3 O 2.225792 1.364907 0.000000 4 H 3.019123 1.928918 0.971387 0.000000 5 C 2.416617 1.519465 2.436829 2.392494 0.000000 6 H 2.564819 2.142268 3.343348 3.449265 1.090146 7 H 3.119992 2.164808 2.728135 2.454383 1.096596 8 H 3.133273 2.167060 2.747796 2.460434 1.097047 6 7 8 6 H 0.000000 7 H 1.782799 0.000000 8 H 1.781197 1.772757 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9199631 9.5406083 5.2600127 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4502273363 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.004603 0.000912 -0.003631 Rot= 0.999990 0.002773 -0.000793 -0.003335 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071838667 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000329078 0.001794289 -0.000331208 2 6 -0.000295869 -0.005074081 0.000883323 3 8 -0.000051048 0.001585095 -0.000293592 4 1 -0.000018670 -0.000028456 -0.000160198 5 6 0.000048356 0.002019267 -0.000145325 6 1 0.000028998 -0.000051769 0.000006334 7 1 0.000058052 -0.000152360 -0.000137569 8 1 -0.000098896 -0.000091986 0.000178234 ------------------------------------------------------------------- Cartesian Forces: Max 0.005074081 RMS 0.001239618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046484 RMS 0.000539647 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 31 out of 61 All 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 0.03496 0.05925 0.06900 0.13132 Eigenvalues --- 0.13609 0.14332 0.15411 0.21412 0.25480 Eigenvalues --- 0.33771 0.34111 0.35040 0.35456 0.40361 Eigenvalues --- 0.54312 0.969641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47939634D-04 EMin= 1.01232905D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00759552 RMS(Int)= 0.00015860 Iteration 2 RMS(Cart)= 0.00011369 RMS(Int)= 0.00008439 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008439 Iteration 1 RMS(Cart)= 0.00000307 RMS(Int)= 0.00000261 Iteration 2 RMS(Cart)= 0.00000118 RMS(Int)= 0.00000290 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00000315 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27385 -0.00001 0.00000 0.00001 0.00001 2.27386 R2 2.57930 -0.00020 0.00000 -0.00043 -0.00043 2.57887 R3 2.87137 0.00010 0.00000 0.00013 0.00013 2.87150 R4 1.83565 -0.00016 0.00000 -0.00033 -0.00033 1.83532 R5 2.06008 -0.00003 0.00000 -0.00005 -0.00005 2.06003 R6 2.07227 0.00002 0.00000 0.00044 0.00044 2.07271 R7 2.07312 -0.00001 0.00000 -0.00045 -0.00045 2.07267 A1 2.09474 -0.00038 0.00000 -0.00078 -0.00103 2.09371 A2 2.17701 0.00033 0.00000 0.00155 0.00131 2.17832 A3 2.01070 0.00012 0.00000 0.00070 0.00045 2.01116 A4 1.92276 -0.00002 0.00000 0.00004 0.00004 1.92280 A5 1.90674 -0.00003 0.00000 -0.00022 -0.00022 1.90652 A6 1.93117 -0.00035 0.00000 0.00144 0.00144 1.93260 A7 1.93382 0.00040 0.00000 -0.00116 -0.00116 1.93266 A8 1.90641 0.00003 0.00000 -0.00175 -0.00175 1.90466 A9 1.90330 -0.00004 0.00000 0.00147 0.00147 1.90477 A10 1.88195 -0.00000 0.00000 0.00022 0.00022 1.88217 D1 3.14159 -0.00088 0.00000 0.00000 0.00000 -3.14159 D2 -0.03927 0.00088 0.00000 0.03910 0.03907 -0.00020 D3 -0.02105 0.00099 0.00000 0.02131 0.02132 0.00028 D4 2.07840 0.00079 0.00000 0.01990 0.01991 2.09831 D5 -2.11831 0.00081 0.00000 0.02036 0.02037 -2.09794 D6 -3.12126 -0.00084 0.00000 -0.01983 -0.01984 -3.14110 D7 -1.02181 -0.00105 0.00000 -0.02124 -0.02125 -1.04307 D8 1.06466 -0.00102 0.00000 -0.02078 -0.02079 1.04387 Item Value Threshold Converged? Maximum Force 0.001429 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.021761 0.001800 NO RMS Displacement 0.007593 0.001200 NO Predicted change in Energy=-7.428734D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.274377 -0.273506 -0.203980 2 6 0 -0.022869 -0.111487 0.961508 3 8 0 1.275502 -0.079484 1.380502 4 1 0 1.314051 0.057731 2.341197 5 6 0 -1.061357 0.068099 2.056167 6 1 0 -2.057872 0.026043 1.616223 7 1 0 -0.968739 -0.720930 2.812404 8 1 0 -0.931305 1.033534 2.560165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203274 0.000000 3 O 2.224939 1.364679 0.000000 4 H 3.018402 1.928609 0.971210 0.000000 5 C 2.417498 1.519535 2.437050 2.392469 0.000000 6 H 2.565877 2.142149 3.343364 3.449124 1.090121 7 H 3.127443 2.166081 2.738323 2.457535 1.096831 8 H 3.127365 2.166111 2.738689 2.458000 1.096811 6 7 8 6 H 0.000000 7 H 1.781861 0.000000 8 H 1.781915 1.772899 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9275677 9.5345427 5.2596872 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4530037723 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001081 0.004943 -0.000553 Rot= 0.999998 -0.000331 -0.000203 -0.001754 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071912999 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002103 0.000011439 0.000010665 2 6 -0.000007204 -0.000030469 -0.000028130 3 8 -0.000020531 0.000010993 0.000007551 4 1 0.000018433 0.000002446 0.000017732 5 6 -0.000000081 -0.000012427 -0.000000608 6 1 -0.000000928 0.000007416 -0.000004209 7 1 0.000007255 0.000007243 -0.000003803 8 1 0.000005159 0.000003359 0.000000803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030469 RMS 0.000012360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032686 RMS 0.000010695 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 31 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.43D-05 DEPred=-7.43D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 4.6470D-01 1.9168D-01 Trust test= 1.00D+00 RLast= 6.39D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03489 0.05925 0.06904 0.13130 Eigenvalues --- 0.13609 0.14336 0.15411 0.21413 0.25483 Eigenvalues --- 0.33771 0.34111 0.35043 0.35463 0.40340 Eigenvalues --- 0.54317 0.969631000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47465300D-08 EMin= 1.01276225D-03 Quartic linear search produced a step of 0.00538. Iteration 1 RMS(Cart)= 0.00024207 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000046 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27386 -0.00001 0.00000 -0.00002 -0.00002 2.27384 R2 2.57887 0.00001 -0.00000 0.00000 -0.00000 2.57887 R3 2.87150 -0.00001 0.00000 -0.00004 -0.00004 2.87147 R4 1.83532 0.00002 -0.00000 0.00003 0.00003 1.83535 R5 2.06003 0.00000 -0.00000 0.00001 0.00001 2.06004 R6 2.07271 -0.00001 0.00000 -0.00002 -0.00002 2.07269 R7 2.07267 0.00000 -0.00000 0.00001 0.00000 2.07268 A1 2.09371 0.00002 -0.00001 0.00003 0.00002 2.09373 A2 2.17832 0.00000 0.00001 0.00006 0.00007 2.17838 A3 2.01116 -0.00002 0.00000 -0.00009 -0.00009 2.01107 A4 1.92280 0.00003 0.00000 0.00020 0.00020 1.92300 A5 1.90652 0.00000 -0.00000 0.00005 0.00005 1.90657 A6 1.93260 -0.00000 0.00001 -0.00005 -0.00004 1.93256 A7 1.93266 -0.00001 -0.00001 -0.00006 -0.00007 1.93259 A8 1.90466 0.00001 -0.00001 0.00008 0.00007 1.90472 A9 1.90477 0.00000 0.00001 0.00002 0.00003 1.90479 A10 1.88217 0.00000 0.00000 -0.00003 -0.00003 1.88215 D1 -3.14159 -0.00001 0.00000 0.00000 -0.00000 -3.14159 D2 -0.00020 0.00000 0.00021 -0.00002 0.00019 -0.00001 D3 0.00028 0.00000 0.00011 -0.00047 -0.00035 -0.00008 D4 2.09831 0.00001 0.00011 -0.00037 -0.00026 2.09805 D5 -2.09794 0.00000 0.00011 -0.00048 -0.00037 -2.09831 D6 -3.14110 -0.00001 -0.00011 -0.00044 -0.00055 3.14153 D7 -1.04307 -0.00000 -0.00011 -0.00035 -0.00046 -1.04353 D8 1.04387 -0.00001 -0.00011 -0.00046 -0.00057 1.04330 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000519 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-9.493693D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2033 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3647 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5195 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0968 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0968 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9608 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8084 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.2309 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1683 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.2354 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.7299 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.7335 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.1287 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.1351 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.8407 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -179.9999 -DE/DX = 0.0 ! ! D2 D(5,2,3,4) -0.0115 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) 0.0158 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 120.2244 -DE/DX = 0.0 ! ! D5 D(1,2,5,8) -120.203 -DE/DX = 0.0 ! ! D6 D(3,2,5,6) 180.028 -DE/DX = 0.0 ! ! D7 D(3,2,5,7) -59.7634 -DE/DX = 0.0 ! ! D8 D(3,2,5,8) 59.8093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528501 RMS(Int)= 0.01299676 Iteration 2 RMS(Cart)= 0.00034543 RMS(Int)= 0.01299077 Iteration 3 RMS(Cart)= 0.00000234 RMS(Int)= 0.01299077 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01299077 Iteration 1 RMS(Cart)= 0.00587862 RMS(Int)= 0.00499630 Iteration 2 RMS(Cart)= 0.00226107 RMS(Int)= 0.00555586 Iteration 3 RMS(Cart)= 0.00086931 RMS(Int)= 0.00602359 Iteration 4 RMS(Cart)= 0.00033418 RMS(Int)= 0.00623144 Iteration 5 RMS(Cart)= 0.00012846 RMS(Int)= 0.00631496 Iteration 6 RMS(Cart)= 0.00004938 RMS(Int)= 0.00634757 Iteration 7 RMS(Cart)= 0.00001898 RMS(Int)= 0.00636018 Iteration 8 RMS(Cart)= 0.00000730 RMS(Int)= 0.00636504 Iteration 9 RMS(Cart)= 0.00000280 RMS(Int)= 0.00636691 Iteration 10 RMS(Cart)= 0.00000108 RMS(Int)= 0.00636763 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00636791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.274883 -0.283503 -0.201789 2 6 0 -0.022244 -0.091036 0.958828 3 8 0 1.275938 -0.057648 1.378302 4 1 0 1.313512 0.011348 2.346503 5 6 0 -1.061290 0.074263 2.055186 6 1 0 -2.057928 0.011755 1.617917 7 1 0 -0.952180 -0.709430 2.814766 8 1 0 -0.947891 1.044251 2.554472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203289 0.000000 3 O 2.225477 1.364679 0.000000 4 H 3.017239 1.928826 0.971383 0.000000 5 C 2.416686 1.519520 2.436843 2.393430 0.000000 6 H 2.564714 2.142189 3.343186 3.449268 1.090137 7 H 3.120857 2.166032 2.729973 2.423252 1.096832 8 H 3.132546 2.166051 2.746447 2.494811 1.096823 6 7 8 6 H 0.000000 7 H 1.781918 0.000000 8 H 1.781955 1.772898 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9232118 9.5383462 5.2607607 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4542639067 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.003029 0.000985 -0.002007 Rot= 0.999990 0.002806 -0.000498 -0.003393 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071700551 A.U. after 11 cycles NFock= 11 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000222305 0.003113168 -0.000593921 2 6 -0.000400059 -0.006608394 0.001140141 3 8 0.000197589 0.000272825 -0.000098702 4 1 -0.000032005 0.001507557 -0.000285968 5 6 0.000008026 0.002010830 -0.000234877 6 1 0.000012486 -0.000052279 0.000008961 7 1 0.000073227 -0.000131191 -0.000126879 8 1 -0.000081570 -0.000112516 0.000191247 ------------------------------------------------------------------- Cartesian Forces: Max 0.006608394 RMS 0.001605975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002494770 RMS 0.000799221 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 32 out of 61 All 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 0.03490 0.05925 0.06905 0.13124 Eigenvalues --- 0.13611 0.14335 0.15406 0.21414 0.25480 Eigenvalues --- 0.33772 0.34111 0.35044 0.35464 0.40366 Eigenvalues --- 0.54317 0.969641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47990706D-04 EMin= 1.01240966D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00764837 RMS(Int)= 0.00015944 Iteration 2 RMS(Cart)= 0.00011466 RMS(Int)= 0.00008475 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008475 Iteration 1 RMS(Cart)= 0.00000221 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27389 0.00003 0.00000 -0.00006 -0.00006 2.27383 R2 2.57887 0.00008 0.00000 0.00041 0.00041 2.57928 R3 2.87148 0.00006 0.00000 -0.00006 -0.00006 2.87142 R4 1.83565 -0.00018 0.00000 -0.00033 -0.00033 1.83532 R5 2.06006 -0.00001 0.00000 -0.00002 -0.00002 2.06004 R6 2.07271 0.00001 0.00000 0.00043 0.00043 2.07314 R7 2.07270 -0.00002 0.00000 -0.00047 -0.00047 2.07222 A1 2.09453 -0.00024 0.00000 -0.00026 -0.00051 2.09403 A2 2.17701 0.00026 0.00000 0.00141 0.00117 2.17818 A3 2.01091 0.00007 0.00000 0.00032 0.00007 2.01098 A4 1.92294 -0.00004 0.00000 -0.00031 -0.00031 1.92263 A5 1.90657 -0.00001 0.00000 0.00009 0.00009 1.90666 A6 1.93255 -0.00035 0.00000 0.00134 0.00134 1.93389 A7 1.93259 0.00039 0.00000 -0.00133 -0.00133 1.93126 A8 1.90472 0.00003 0.00000 -0.00156 -0.00156 1.90316 A9 1.90479 -0.00003 0.00000 0.00166 0.00166 1.90645 A10 1.88216 -0.00002 0.00000 -0.00018 -0.00018 1.88197 D1 -3.03687 -0.00249 0.00000 0.00000 0.00000 -3.03687 D2 0.06544 -0.00013 0.00000 0.03922 0.03919 0.10463 D3 -0.02076 0.00132 0.00000 0.02149 0.02150 0.00073 D4 2.07736 0.00112 0.00000 0.02044 0.02045 2.09781 D5 -2.11900 0.00112 0.00000 0.02022 0.02022 -2.09877 D6 -3.12096 -0.00116 0.00000 -0.01979 -0.01980 -3.14076 D7 -1.02284 -0.00135 0.00000 -0.02084 -0.02084 -1.04368 D8 1.06399 -0.00136 0.00000 -0.02106 -0.02107 1.04292 Item Value Threshold Converged? Maximum Force 0.001426 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.021925 0.001800 NO RMS Displacement 0.007649 0.001200 NO Predicted change in Energy=-7.434899D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.273964 -0.278278 -0.202744 2 6 0 -0.022673 -0.101620 0.960643 3 8 0 1.275953 -0.046046 1.377087 4 1 0 1.314756 0.005766 2.346138 5 6 0 -1.061745 0.072593 2.055553 6 1 0 -2.058376 0.011037 1.618156 7 1 0 -0.957320 -0.707759 2.819545 8 1 0 -0.943599 1.044306 2.549808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203256 0.000000 3 O 2.225318 1.364897 0.000000 4 H 3.016871 1.928689 0.971210 0.000000 5 C 2.417357 1.519489 2.437052 2.395133 0.000000 6 H 2.565835 2.142219 3.343520 3.450798 1.090128 7 H 3.128204 2.167137 2.739718 2.428078 1.097058 8 H 3.126369 2.164878 2.736887 2.494035 1.096574 6 7 8 6 H 0.000000 7 H 1.781103 0.000000 8 H 1.782792 1.772760 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9245895 9.5341866 5.2597690 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4477058981 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000932 0.005078 -0.000168 Rot= 0.999998 -0.000346 -0.000125 -0.001756 Ang= -0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071774761 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000031553 0.001326803 -0.000194849 2 6 -0.000058345 -0.001544921 0.000247846 3 8 0.000027720 -0.001311422 0.000008732 4 1 -0.000019747 0.001526042 -0.000062664 5 6 0.000007948 -0.000015400 0.000006225 6 1 -0.000000824 0.000006798 -0.000004082 7 1 0.000006993 0.000008399 -0.000003010 8 1 0.000004703 0.000003701 0.000001803 ------------------------------------------------------------------- Cartesian Forces: Max 0.001544921 RMS 0.000588265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001621917 RMS 0.000413745 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 32 out of 61 All 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-05 DEPred=-7.43D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 6.41D-02 DXNew= 4.6470D-01 1.9225D-01 Trust test= 9.98D-01 RLast= 6.41D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03491 0.05925 0.06907 0.13121 Eigenvalues --- 0.13614 0.14342 0.15405 0.21414 0.25483 Eigenvalues --- 0.33772 0.34111 0.35046 0.35468 0.40340 Eigenvalues --- 0.54322 0.969641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.39639019D-08 EMin= 1.01286709D-03 Quartic linear search produced a step of 0.00311. Iteration 1 RMS(Cart)= 0.00025385 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000026 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27383 -0.00001 -0.00000 -0.00002 -0.00002 2.27380 R2 2.57928 -0.00000 0.00000 -0.00000 -0.00000 2.57928 R3 2.87142 -0.00001 -0.00000 -0.00005 -0.00005 2.87137 R4 1.83532 0.00002 -0.00000 0.00002 0.00002 1.83534 R5 2.06004 0.00000 -0.00000 0.00001 0.00001 2.06005 R6 2.07314 -0.00001 0.00000 -0.00002 -0.00002 2.07312 R7 2.07222 0.00000 -0.00000 0.00001 0.00001 2.07223 A1 2.09403 -0.00001 -0.00000 -0.00007 -0.00007 2.09395 A2 2.17818 0.00003 0.00000 0.00019 0.00019 2.17837 A3 2.01098 -0.00002 0.00000 -0.00012 -0.00012 2.01086 A4 1.92263 0.00004 -0.00000 0.00026 0.00026 1.92288 A5 1.90666 0.00000 0.00000 0.00007 0.00007 1.90673 A6 1.93389 -0.00000 0.00000 -0.00007 -0.00006 1.93382 A7 1.93126 -0.00001 -0.00000 -0.00005 -0.00005 1.93121 A8 1.90316 0.00001 -0.00000 0.00008 0.00007 1.90323 A9 1.90645 0.00000 0.00001 0.00001 0.00001 1.90646 A10 1.88197 -0.00000 -0.00000 -0.00003 -0.00004 1.88194 D1 -3.03687 -0.00162 0.00000 0.00000 -0.00000 -3.03687 D2 0.10463 -0.00101 0.00012 -0.00004 0.00008 0.10471 D3 0.00073 0.00032 0.00007 -0.00048 -0.00041 0.00032 D4 2.09781 0.00033 0.00006 -0.00038 -0.00032 2.09749 D5 -2.09877 0.00032 0.00006 -0.00050 -0.00043 -2.09921 D6 -3.14076 -0.00033 -0.00006 -0.00043 -0.00050 -3.14126 D7 -1.04368 -0.00032 -0.00006 -0.00034 -0.00040 -1.04408 D8 1.04292 -0.00033 -0.00007 -0.00046 -0.00052 1.04240 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000543 0.001800 YES RMS Displacement 0.000254 0.001200 YES Predicted change in Energy=-1.636450D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2033 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3649 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5195 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0971 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0966 -DE/DX = 0.0 ! ! A1 A(1,2,3) 119.9789 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.8006 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.2205 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1584 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.2436 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.8036 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.6528 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.043 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.2314 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.8291 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -173.9999 -DE/DX = -0.0016 ! ! D2 D(5,2,3,4) 5.9947 -DE/DX = -0.001 ! ! D3 D(1,2,5,6) 0.042 -DE/DX = 0.0003 ! ! D4 D(1,2,5,7) 120.1957 -DE/DX = 0.0003 ! ! D5 D(1,2,5,8) -120.2509 -DE/DX = 0.0003 ! ! D6 D(3,2,5,6) -179.9523 -DE/DX = -0.0003 ! ! D7 D(3,2,5,7) -59.7986 -DE/DX = -0.0003 ! ! D8 D(3,2,5,8) 59.7549 -DE/DX = -0.0003 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528589 RMS(Int)= 0.01299622 Iteration 2 RMS(Cart)= 0.00034547 RMS(Int)= 0.01299023 Iteration 3 RMS(Cart)= 0.00000237 RMS(Int)= 0.01299023 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01299023 Iteration 1 RMS(Cart)= 0.00587676 RMS(Int)= 0.00499587 Iteration 2 RMS(Cart)= 0.00225992 RMS(Int)= 0.00555536 Iteration 3 RMS(Cart)= 0.00086877 RMS(Int)= 0.00602301 Iteration 4 RMS(Cart)= 0.00033395 RMS(Int)= 0.00623081 Iteration 5 RMS(Cart)= 0.00012836 RMS(Int)= 0.00631431 Iteration 6 RMS(Cart)= 0.00004934 RMS(Int)= 0.00634691 Iteration 7 RMS(Cart)= 0.00001896 RMS(Int)= 0.00635951 Iteration 8 RMS(Cart)= 0.00000729 RMS(Int)= 0.00636437 Iteration 9 RMS(Cart)= 0.00000280 RMS(Int)= 0.00636623 Iteration 10 RMS(Cart)= 0.00000108 RMS(Int)= 0.00636695 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00636723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.273041 -0.288198 -0.199594 2 6 0 -0.022114 -0.081094 0.958853 3 8 0 1.275970 -0.024189 1.376799 4 1 0 1.316433 -0.040910 2.347193 5 6 0 -1.062355 0.078794 2.054809 6 1 0 -2.058468 -0.003187 1.619543 7 1 0 -0.942061 -0.695993 2.822121 8 1 0 -0.961332 1.054777 2.544461 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203269 0.000000 3 O 2.225793 1.364896 0.000000 4 H 3.012259 1.928940 0.971381 0.000000 5 C 2.416616 1.519468 2.436815 2.399677 0.000000 6 H 2.564808 2.142269 3.343328 3.452659 1.090146 7 H 3.121642 2.167065 2.731289 2.399059 1.097057 8 H 3.131639 2.164829 2.744654 2.535283 1.096589 6 7 8 6 H 0.000000 7 H 1.781162 0.000000 8 H 1.782825 1.772755 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9214664 9.5347788 5.2616893 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4480604176 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001414 0.001065 -0.000359 Rot= 0.999990 0.002807 -0.000197 -0.003394 Ang= 0.51 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071290321 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000078355 0.004389092 -0.000874214 2 6 -0.000479957 -0.008107289 0.001492166 3 8 0.000600538 -0.000994687 -0.000257628 4 1 -0.000187334 0.003002295 -0.000136585 5 6 -0.000032018 0.001990565 -0.000320516 6 1 -0.000003905 -0.000047442 0.000010701 7 1 0.000093583 -0.000105632 -0.000120356 8 1 -0.000069262 -0.000126902 0.000206432 ------------------------------------------------------------------- Cartesian Forces: Max 0.008107289 RMS 0.002070325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004065686 RMS 0.001145422 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 33 out of 61 All 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 0.03492 0.05925 0.06907 0.13115 Eigenvalues --- 0.13615 0.14341 0.15400 0.21415 0.25480 Eigenvalues --- 0.33773 0.34111 0.35046 0.35470 0.40366 Eigenvalues --- 0.54322 0.969641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.48856799D-04 EMin= 1.01250872D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00779611 RMS(Int)= 0.00016086 Iteration 2 RMS(Cart)= 0.00011601 RMS(Int)= 0.00008532 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008532 Iteration 1 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27385 0.00007 0.00000 -0.00013 -0.00013 2.27372 R2 2.57928 0.00036 0.00000 0.00122 0.00122 2.58050 R3 2.87138 0.00003 0.00000 -0.00024 -0.00024 2.87114 R4 1.83564 -0.00020 0.00000 -0.00033 -0.00033 1.83532 R5 2.06008 0.00000 0.00000 0.00001 0.00001 2.06009 R6 2.07314 0.00000 0.00000 0.00039 0.00039 2.07352 R7 2.07225 -0.00003 0.00000 -0.00047 -0.00047 2.07178 A1 2.09475 -0.00010 0.00000 0.00024 -0.00000 2.09475 A2 2.17700 0.00020 0.00000 0.00130 0.00105 2.17806 A3 2.01069 0.00002 0.00000 -0.00007 -0.00031 2.01038 A4 1.92282 -0.00005 0.00000 -0.00061 -0.00061 1.92221 A5 1.90674 0.00001 0.00000 0.00039 0.00039 1.90713 A6 1.93381 -0.00036 0.00000 0.00126 0.00126 1.93507 A7 1.93120 0.00039 0.00000 -0.00152 -0.00152 1.92968 A8 1.90323 0.00004 0.00000 -0.00129 -0.00129 1.90194 A9 1.90646 -0.00003 0.00000 0.00174 0.00174 1.90820 A10 1.88195 -0.00004 0.00000 -0.00058 -0.00058 1.88137 D1 -2.93215 -0.00407 0.00000 0.00000 0.00000 -2.93215 D2 0.17015 -0.00111 0.00000 0.03937 0.03935 0.20950 D3 -0.02037 0.00163 0.00000 0.02243 0.02244 0.00207 D4 2.07680 0.00146 0.00000 0.02187 0.02188 2.09868 D5 -2.11990 0.00142 0.00000 0.02098 0.02098 -2.09891 D6 -3.12056 -0.00148 0.00000 -0.01901 -0.01902 -3.13958 D7 -1.02339 -0.00165 0.00000 -0.01957 -0.01958 -1.04297 D8 1.06309 -0.00169 0.00000 -0.02047 -0.02048 1.04261 Item Value Threshold Converged? Maximum Force 0.001427 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.021506 0.001800 NO RMS Displacement 0.007799 0.001200 NO Predicted change in Energy=-7.479570D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.272271 -0.282425 -0.200579 2 6 0 -0.022561 -0.091622 0.960856 3 8 0 1.275793 -0.012809 1.376519 4 1 0 1.319060 -0.047030 2.346158 5 6 0 -1.063126 0.077100 2.055001 6 1 0 -2.059301 -0.004365 1.619763 7 1 0 -0.947027 -0.693820 2.827131 8 1 0 -0.957535 1.054971 2.539335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203200 0.000000 3 O 2.226304 1.365544 0.000000 4 H 3.012245 1.928989 0.971208 0.000000 5 C 2.417095 1.519341 2.436998 2.403121 0.000000 6 H 2.566016 2.142448 3.343963 3.455835 1.090153 7 H 3.129148 2.168009 2.740252 2.405166 1.097261 8 H 3.124955 2.163435 2.734968 2.536653 1.096340 6 7 8 6 H 0.000000 7 H 1.780516 0.000000 8 H 1.783730 1.772345 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9168319 9.5324567 5.2600510 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4324886671 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000699 0.005685 0.000240 Rot= 0.999998 -0.000455 -0.000033 -0.001687 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.071364806 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000023576 0.002597854 -0.000416547 2 6 -0.000091443 -0.003010770 0.000616348 3 8 0.000241362 -0.002583556 -0.000338944 4 1 -0.000198197 0.002994688 0.000132157 5 6 0.000013611 -0.000017438 0.000010373 6 1 -0.000001156 0.000006202 -0.000003782 7 1 0.000007642 0.000009746 -0.000002300 8 1 0.000004605 0.000003274 0.000002696 ------------------------------------------------------------------- Cartesian Forces: Max 0.003010770 RMS 0.001159194 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003186168 RMS 0.000812538 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 33 out of 61 All 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-05 DEPred=-7.48D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.44D-02 DXNew= 4.6470D-01 1.9321D-01 Trust test= 9.96D-01 RLast= 6.44D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03501 0.05925 0.06908 0.13112 Eigenvalues --- 0.13621 0.14348 0.15399 0.21414 0.25482 Eigenvalues --- 0.33772 0.34111 0.35047 0.35471 0.40337 Eigenvalues --- 0.54327 0.969651000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.27476680D-08 EMin= 1.01302226D-03 Quartic linear search produced a step of 0.00089. Iteration 1 RMS(Cart)= 0.00022625 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27372 -0.00001 -0.00000 -0.00003 -0.00003 2.27369 R2 2.58050 0.00000 0.00000 0.00002 0.00002 2.58052 R3 2.87114 -0.00001 -0.00000 -0.00006 -0.00006 2.87107 R4 1.83532 0.00002 -0.00000 0.00002 0.00002 1.83533 R5 2.06009 0.00000 0.00000 0.00001 0.00001 2.06010 R6 2.07352 -0.00001 0.00000 -0.00002 -0.00002 2.07350 R7 2.07178 0.00000 -0.00000 0.00001 0.00001 2.07179 A1 2.09475 -0.00004 -0.00000 -0.00016 -0.00016 2.09459 A2 2.17806 0.00006 0.00000 0.00030 0.00030 2.17835 A3 2.01038 -0.00002 -0.00000 -0.00014 -0.00014 2.01024 A4 1.92221 0.00004 -0.00000 0.00029 0.00029 1.92250 A5 1.90713 0.00000 0.00000 0.00009 0.00009 1.90722 A6 1.93507 -0.00000 0.00000 -0.00009 -0.00009 1.93498 A7 1.92968 -0.00001 -0.00000 -0.00004 -0.00004 1.92964 A8 1.90194 0.00001 -0.00000 0.00009 0.00009 1.90203 A9 1.90820 0.00000 0.00000 -0.00001 -0.00001 1.90819 A10 1.88137 -0.00000 -0.00000 -0.00005 -0.00005 1.88132 D1 -2.93215 -0.00319 0.00000 0.00000 -0.00000 -2.93215 D2 0.20950 -0.00199 0.00004 -0.00004 -0.00000 0.20950 D3 0.00207 0.00063 0.00002 -0.00037 -0.00035 0.00172 D4 2.09868 0.00064 0.00002 -0.00026 -0.00024 2.09844 D5 -2.09891 0.00063 0.00002 -0.00040 -0.00038 -2.09930 D6 -3.13958 -0.00063 -0.00002 -0.00034 -0.00035 -3.13994 D7 -1.04297 -0.00063 -0.00002 -0.00022 -0.00024 -1.04321 D8 1.04261 -0.00063 -0.00002 -0.00036 -0.00038 1.04223 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000454 0.001800 YES RMS Displacement 0.000226 0.001200 YES Predicted change in Energy=-2.589230D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2032 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3655 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5193 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0973 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0963 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0203 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.7934 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.1863 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1346 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.2703 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.8713 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.5625 -DE/DX = 0.0 ! ! A8 A(6,5,7) 108.9733 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.3318 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.7945 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -167.9999 -DE/DX = -0.0032 ! ! D2 D(5,2,3,4) 12.0035 -DE/DX = -0.002 ! ! D3 D(1,2,5,6) 0.1189 -DE/DX = 0.0006 ! ! D4 D(1,2,5,7) 120.2457 -DE/DX = 0.0006 ! ! D5 D(1,2,5,8) -120.259 -DE/DX = 0.0006 ! ! D6 D(3,2,5,6) -179.8847 -DE/DX = -0.0006 ! ! D7 D(3,2,5,7) -59.7579 -DE/DX = -0.0006 ! ! D8 D(3,2,5,8) 59.7374 -DE/DX = -0.0006 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528897 RMS(Int)= 0.01299519 Iteration 2 RMS(Cart)= 0.00034552 RMS(Int)= 0.01298921 Iteration 3 RMS(Cart)= 0.00000243 RMS(Int)= 0.01298920 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.01298920 Iteration 1 RMS(Cart)= 0.00587479 RMS(Int)= 0.00499454 Iteration 2 RMS(Cart)= 0.00225846 RMS(Int)= 0.00555385 Iteration 3 RMS(Cart)= 0.00086801 RMS(Int)= 0.00602127 Iteration 4 RMS(Cart)= 0.00033359 RMS(Int)= 0.00622892 Iteration 5 RMS(Cart)= 0.00012820 RMS(Int)= 0.00631234 Iteration 6 RMS(Cart)= 0.00004927 RMS(Int)= 0.00634490 Iteration 7 RMS(Cart)= 0.00001893 RMS(Int)= 0.00635749 Iteration 8 RMS(Cart)= 0.00000728 RMS(Int)= 0.00636234 Iteration 9 RMS(Cart)= 0.00000280 RMS(Int)= 0.00636420 Iteration 10 RMS(Cart)= 0.00000107 RMS(Int)= 0.00636492 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00636520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.269957 -0.292216 -0.196485 2 6 0 -0.022060 -0.071110 0.959965 3 8 0 1.275423 0.008781 1.378168 4 1 0 1.322893 -0.093655 2.342961 5 6 0 -1.064400 0.083315 2.054491 6 1 0 -2.059416 -0.018480 1.620837 7 1 0 -0.933129 -0.681798 2.829953 8 1 0 -0.976321 1.065164 2.534295 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203211 0.000000 3 O 2.226730 1.365554 0.000000 4 H 3.004227 1.929271 0.971377 0.000000 5 C 2.416413 1.519311 2.436747 2.411162 0.000000 6 H 2.565103 2.142508 3.343767 3.459354 1.090172 7 H 3.122643 2.167912 2.731718 2.381745 1.097256 8 H 3.130270 2.163388 2.742795 2.581832 1.096356 6 7 8 6 H 0.000000 7 H 1.780583 0.000000 8 H 1.783755 1.772330 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9149842 9.5298671 5.2627505 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4317892956 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000228 0.001091 0.001303 Rot= 0.999991 0.002786 0.000105 -0.003345 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.070621311 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000095091 0.005581625 -0.001159099 2 6 -0.000536826 -0.009538078 0.001919997 3 8 0.001134024 -0.002116048 -0.000746588 4 1 -0.000467575 0.004360574 0.000271352 5 6 -0.000072100 0.001960027 -0.000400611 6 1 -0.000019996 -0.000037128 0.000011273 7 1 0.000119212 -0.000076551 -0.000119614 8 1 -0.000061649 -0.000134420 0.000223290 ------------------------------------------------------------------- Cartesian Forces: Max 0.009538078 RMS 0.002559296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005537713 RMS 0.001498000 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 34 out of 61 All 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 0.03503 0.05925 0.06908 0.13107 Eigenvalues --- 0.13623 0.14347 0.15394 0.21415 0.25480 Eigenvalues --- 0.33773 0.34111 0.35047 0.35473 0.40363 Eigenvalues --- 0.54327 0.969661000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.50736433D-04 EMin= 1.01265874D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00807545 RMS(Int)= 0.00016326 Iteration 2 RMS(Cart)= 0.00011838 RMS(Int)= 0.00008614 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008614 Iteration 1 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27374 0.00011 0.00000 -0.00020 -0.00020 2.27354 R2 2.58052 0.00062 0.00000 0.00201 0.00201 2.58254 R3 2.87108 -0.00001 0.00000 -0.00042 -0.00042 2.87066 R4 1.83564 -0.00021 0.00000 -0.00033 -0.00033 1.83531 R5 2.06013 0.00002 0.00000 0.00004 0.00004 2.06017 R6 2.07351 -0.00002 0.00000 0.00032 0.00032 2.07384 R7 2.07181 -0.00003 0.00000 -0.00045 -0.00045 2.07137 A1 2.09539 0.00003 0.00000 0.00071 0.00046 2.09585 A2 2.17699 0.00014 0.00000 0.00120 0.00096 2.17794 A3 2.01008 -0.00003 0.00000 -0.00043 -0.00068 2.00939 A4 1.92244 -0.00006 0.00000 -0.00086 -0.00086 1.92158 A5 1.90723 0.00004 0.00000 0.00069 0.00069 1.90792 A6 1.93498 -0.00038 0.00000 0.00116 0.00116 1.93613 A7 1.92963 0.00039 0.00000 -0.00171 -0.00171 1.92792 A8 1.90203 0.00005 0.00000 -0.00093 -0.00093 1.90110 A9 1.90819 -0.00004 0.00000 0.00175 0.00175 1.90995 A10 1.88133 -0.00006 0.00000 -0.00096 -0.00096 1.88037 D1 -2.82743 -0.00554 0.00000 0.00000 0.00000 -2.82743 D2 0.27492 -0.00203 0.00000 0.03956 0.03956 0.31448 D3 -0.01897 0.00192 0.00000 0.02391 0.02392 0.00495 D4 2.07775 0.00177 0.00000 0.02393 0.02394 2.10169 D5 -2.11999 0.00170 0.00000 0.02237 0.02237 -2.09761 D6 -3.11924 -0.00177 0.00000 -0.01774 -0.01774 -3.13698 D7 -1.02252 -0.00193 0.00000 -0.01772 -0.01772 -1.04024 D8 1.06293 -0.00199 0.00000 -0.01928 -0.01929 1.04364 Item Value Threshold Converged? Maximum Force 0.001431 0.000450 NO RMS Force 0.000512 0.000300 NO Maximum Displacement 0.020629 0.001800 NO RMS Displacement 0.008079 0.001200 NO Predicted change in Energy=-7.572472D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.269320 -0.285592 -0.197540 2 6 0 -0.022528 -0.081556 0.962169 3 8 0 1.275064 0.019698 1.378884 4 1 0 1.326890 -0.100536 2.341220 5 6 0 -1.065490 0.081600 2.054520 6 1 0 -2.060616 -0.020367 1.621102 7 1 0 -0.937716 -0.678883 2.835343 8 1 0 -0.973252 1.065636 2.528487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203104 0.000000 3 O 2.227876 1.366619 0.000000 4 H 3.004569 1.929526 0.971202 0.000000 5 C 2.416711 1.519087 2.436906 2.416373 0.000000 6 H 2.566426 2.142835 3.344702 3.464130 1.090194 7 H 3.130465 2.168675 2.739651 2.388951 1.097427 8 H 3.122909 2.161777 2.733221 2.585668 1.096120 6 7 8 6 H 0.000000 7 H 1.780148 0.000000 8 H 1.784688 1.771657 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9046906 9.5292472 5.2604836 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4076083368 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000403 0.006609 0.000673 Rot= 0.999999 -0.000630 0.000069 -0.001565 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.070696609 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000020563 0.003781821 -0.000645490 2 6 -0.000105023 -0.004392682 0.001056251 3 8 0.000591446 -0.003702914 -0.001004553 4 1 -0.000495142 0.004312341 0.000581979 5 6 0.000017788 -0.000020049 0.000013945 6 1 -0.000001571 0.000006615 -0.000003265 7 1 0.000008888 0.000011358 -0.000002383 8 1 0.000004177 0.000003510 0.000003516 ------------------------------------------------------------------- Cartesian Forces: Max 0.004392682 RMS 0.001700410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004645227 RMS 0.001184463 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 34 out of 61 All 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-05 DEPred=-7.57D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-02 DXNew= 4.6470D-01 1.9506D-01 Trust test= 9.94D-01 RLast= 6.50D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03517 0.05925 0.06906 0.13103 Eigenvalues --- 0.13633 0.14357 0.15390 0.21413 0.25482 Eigenvalues --- 0.33772 0.34112 0.35047 0.35472 0.40325 Eigenvalues --- 0.54332 0.969681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.20198671D-08 EMin= 1.01322866D-03 Quartic linear search produced a step of -0.00062. Iteration 1 RMS(Cart)= 0.00019143 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27354 -0.00001 0.00000 -0.00003 -0.00003 2.27351 R2 2.58254 0.00001 -0.00000 0.00005 0.00005 2.58258 R3 2.87066 -0.00001 0.00000 -0.00008 -0.00008 2.87058 R4 1.83531 0.00002 0.00000 0.00001 0.00001 1.83532 R5 2.06017 0.00000 -0.00000 0.00001 0.00001 2.06018 R6 2.07384 -0.00001 -0.00000 -0.00003 -0.00003 2.07381 R7 2.07137 0.00000 0.00000 0.00002 0.00002 2.07138 A1 2.09585 -0.00006 -0.00000 -0.00025 -0.00025 2.09560 A2 2.17794 0.00008 -0.00000 0.00040 0.00040 2.17834 A3 2.00939 -0.00002 0.00000 -0.00015 -0.00015 2.00924 A4 1.92158 0.00004 0.00000 0.00034 0.00034 1.92193 A5 1.90792 0.00000 -0.00000 0.00012 0.00012 1.90804 A6 1.93613 -0.00001 -0.00000 -0.00010 -0.00010 1.93604 A7 1.92792 -0.00000 0.00000 -0.00004 -0.00004 1.92788 A8 1.90110 0.00001 0.00000 0.00011 0.00011 1.90121 A9 1.90995 0.00000 -0.00000 -0.00003 -0.00003 1.90992 A10 1.88037 -0.00000 0.00000 -0.00006 -0.00005 1.88032 D1 -2.82743 -0.00465 -0.00000 0.00000 -0.00000 -2.82743 D2 0.31448 -0.00290 -0.00002 -0.00001 -0.00004 0.31444 D3 0.00495 0.00091 -0.00001 -0.00018 -0.00019 0.00475 D4 2.10169 0.00092 -0.00001 -0.00003 -0.00005 2.10164 D5 -2.09761 0.00092 -0.00001 -0.00019 -0.00020 -2.09782 D6 -3.13698 -0.00092 0.00001 -0.00016 -0.00015 -3.13714 D7 -1.04024 -0.00091 0.00001 -0.00002 -0.00001 -1.04025 D8 1.04364 -0.00092 0.00001 -0.00018 -0.00016 1.04348 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000446 0.001800 YES RMS Displacement 0.000191 0.001200 YES Predicted change in Energy=-4.399968D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2031 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3666 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5191 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0974 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0961 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.0833 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 124.7869 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.1298 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.0986 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.3158 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.9323 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.4617 -DE/DX = 0.0 ! ! A8 A(6,5,7) 108.9249 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.4319 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.7374 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -161.9999 -DE/DX = -0.0046 ! ! D2 D(5,2,3,4) 18.0184 -DE/DX = -0.0029 ! ! D3 D(1,2,5,6) 0.2834 -DE/DX = 0.0009 ! ! D4 D(1,2,5,7) 120.4178 -DE/DX = 0.0009 ! ! D5 D(1,2,5,8) -120.1843 -DE/DX = 0.0009 ! ! D6 D(3,2,5,6) -179.736 -DE/DX = -0.0009 ! ! D7 D(3,2,5,7) -59.6015 -DE/DX = -0.0009 ! ! D8 D(3,2,5,8) 59.7963 -DE/DX = -0.0009 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01529244 RMS(Int)= 0.01299338 Iteration 2 RMS(Cart)= 0.00034563 RMS(Int)= 0.01298739 Iteration 3 RMS(Cart)= 0.00000250 RMS(Int)= 0.01298739 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01298739 Iteration 1 RMS(Cart)= 0.00587225 RMS(Int)= 0.00499252 Iteration 2 RMS(Cart)= 0.00225652 RMS(Int)= 0.00555155 Iteration 3 RMS(Cart)= 0.00086698 RMS(Int)= 0.00601859 Iteration 4 RMS(Cart)= 0.00033310 RMS(Int)= 0.00622601 Iteration 5 RMS(Cart)= 0.00012798 RMS(Int)= 0.00630932 Iteration 6 RMS(Cart)= 0.00004917 RMS(Int)= 0.00634183 Iteration 7 RMS(Cart)= 0.00001889 RMS(Int)= 0.00635440 Iteration 8 RMS(Cart)= 0.00000726 RMS(Int)= 0.00635923 Iteration 9 RMS(Cart)= 0.00000279 RMS(Int)= 0.00636109 Iteration 10 RMS(Cart)= 0.00000107 RMS(Int)= 0.00636181 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00636208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.265658 -0.295209 -0.192527 2 6 0 -0.022072 -0.061155 0.962187 3 8 0 1.274339 0.040743 1.382487 4 1 0 1.332812 -0.146758 2.333791 5 6 0 -1.067411 0.087801 2.054243 6 1 0 -2.060737 -0.034315 1.621857 7 1 0 -0.925252 -0.666624 2.838437 8 1 0 -0.992989 1.075517 2.523711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203113 0.000000 3 O 2.228256 1.366645 0.000000 4 H 2.993230 1.929853 0.971367 0.000000 5 C 2.416088 1.519048 2.436650 2.427804 0.000000 6 H 2.565612 2.142904 3.344498 3.469246 1.090214 7 H 3.124061 2.168558 2.731001 2.371452 1.097418 8 H 3.128234 2.161726 2.741154 2.634269 1.096139 6 7 8 6 H 0.000000 7 H 1.780226 0.000000 8 H 1.784699 1.771636 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9043053 9.5235045 5.2638722 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4058620826 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001885 0.001055 0.002968 Rot= 0.999991 0.002746 0.000409 -0.003251 Ang= 0.49 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.069716107 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000287504 0.006650584 -0.001433660 2 6 -0.000572719 -0.010866813 0.002395280 3 8 0.001759752 -0.002997544 -0.001512415 4 1 -0.000843641 0.005492983 0.000899140 5 6 -0.000111985 0.001923183 -0.000473551 6 1 -0.000035538 -0.000021470 0.000010379 7 1 0.000150054 -0.000045544 -0.000125288 8 1 -0.000058420 -0.000135378 0.000240116 ------------------------------------------------------------------- Cartesian Forces: Max 0.010866813 RMS 0.003032056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006858057 RMS 0.001824747 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 35 out of 61 All 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 0.03520 0.05926 0.06906 0.13098 Eigenvalues --- 0.13635 0.14356 0.15385 0.21415 0.25479 Eigenvalues --- 0.33773 0.34112 0.35047 0.35473 0.40352 Eigenvalues --- 0.54332 0.969681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.54091592D-04 EMin= 1.01285959D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00852258 RMS(Int)= 0.00016750 Iteration 2 RMS(Cart)= 0.00012281 RMS(Int)= 0.00008749 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008749 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 2.27355 0.00014 0.00000 -0.00027 -0.00027 2.27328 R2 2.58258 0.00087 0.00000 0.00277 0.00277 2.58535 R3 2.87058 -0.00004 0.00000 -0.00061 -0.00061 2.86997 R4 1.83562 -0.00023 0.00000 -0.00034 -0.00034 1.83528 R5 2.06021 0.00003 0.00000 0.00007 0.00007 2.06028 R6 2.07382 -0.00004 0.00000 0.00024 0.00024 2.07406 R7 2.07140 -0.00002 0.00000 -0.00040 -0.00040 2.07100 A1 2.09640 0.00015 0.00000 0.00113 0.00088 2.09727 A2 2.17698 0.00008 0.00000 0.00113 0.00088 2.17786 A3 2.00908 -0.00008 0.00000 -0.00078 -0.00103 2.00805 A4 1.92186 -0.00007 0.00000 -0.00101 -0.00101 1.92086 A5 1.90804 0.00006 0.00000 0.00100 0.00100 1.90904 A6 1.93603 -0.00041 0.00000 0.00103 0.00103 1.93706 A7 1.92788 0.00040 0.00000 -0.00191 -0.00191 1.92596 A8 1.90121 0.00007 0.00000 -0.00050 -0.00050 1.90071 A9 1.90991 -0.00005 0.00000 0.00169 0.00169 1.91161 A10 1.88033 -0.00007 0.00000 -0.00131 -0.00131 1.87902 D1 -2.72271 -0.00686 0.00000 0.00000 0.00000 -2.72271 D2 0.37984 -0.00284 0.00000 0.03988 0.03987 0.41971 D3 -0.01594 0.00219 0.00000 0.02574 0.02574 0.00980 D4 2.08095 0.00206 0.00000 0.02642 0.02642 2.10736 D5 -2.11851 0.00196 0.00000 0.02421 0.02421 -2.09430 D6 -3.11644 -0.00205 0.00000 -0.01623 -0.01623 -3.13267 D7 -1.01955 -0.00218 0.00000 -0.01555 -0.01555 -1.03511 D8 1.06418 -0.00227 0.00000 -0.01776 -0.01776 1.04641 Item Value Threshold Converged? Maximum Force 0.001441 0.000450 NO RMS Force 0.000535 0.000300 NO Maximum Displacement 0.019634 0.001800 NO RMS Displacement 0.008525 0.001200 NO Predicted change in Energy=-7.740157D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.265135 -0.287540 -0.193670 2 6 0 -0.022569 -0.071545 0.964622 3 8 0 1.273811 0.051025 1.384258 4 1 0 1.338197 -0.154481 2.331268 5 6 0 -1.068831 0.086055 2.054128 6 1 0 -2.062286 -0.037020 1.622217 7 1 0 -0.929376 -0.662818 2.844282 8 1 0 -0.990778 1.076325 2.517081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202968 0.000000 3 O 2.229987 1.368108 0.000000 4 H 2.993942 1.930358 0.971187 0.000000 5 C 2.416215 1.518725 2.436786 2.434841 0.000000 6 H 2.567091 2.143378 3.345732 3.475606 1.090251 7 H 3.132284 2.169108 2.737750 2.379807 1.097544 8 H 3.120073 2.159899 2.731829 2.640745 1.095925 6 7 8 6 H 0.000000 7 H 1.780043 0.000000 8 H 1.785622 1.770720 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8888732 9.5243978 5.2610069 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3736837289 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000064 0.007725 0.001137 Rot= 0.999999 -0.000849 0.000180 -0.001410 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.069793047 A.U. after 9 cycles NFock= 9 Conv=0.89D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000093046 0.004833766 -0.000868058 2 6 -0.000103168 -0.005649443 0.001537081 3 8 0.001044386 -0.004575808 -0.001929610 4 1 -0.000881004 0.005388838 0.001245425 5 6 0.000020749 -0.000023272 0.000017496 6 1 -0.000002027 0.000008096 -0.000002741 7 1 0.000010819 0.000013207 -0.000003432 8 1 0.000003291 0.000004616 0.000003839 ------------------------------------------------------------------- Cartesian Forces: Max 0.005649443 RMS 0.002194098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005943115 RMS 0.001515195 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 35 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.69D-05 DEPred=-7.74D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 6.62D-02 DXNew= 4.6470D-01 1.9854D-01 Trust test= 9.94D-01 RLast= 6.62D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03535 0.05926 0.06904 0.13092 Eigenvalues --- 0.13649 0.14367 0.15379 0.21411 0.25481 Eigenvalues --- 0.33772 0.34112 0.35046 0.35472 0.40297 Eigenvalues --- 0.54336 0.969701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.08817570D-07 EMin= 1.01346506D-03 Quartic linear search produced a step of -0.00083. Iteration 1 RMS(Cart)= 0.00022901 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000007 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 2.27328 -0.00001 0.00000 -0.00003 -0.00003 2.27325 R2 2.58535 0.00002 -0.00000 0.00009 0.00008 2.58543 R3 2.86997 -0.00001 0.00000 -0.00010 -0.00010 2.86988 R4 1.83528 0.00002 0.00000 0.00001 0.00001 1.83528 R5 2.06028 0.00000 -0.00000 0.00001 0.00001 2.06029 R6 2.07406 -0.00001 -0.00000 -0.00004 -0.00004 2.07402 R7 2.07100 0.00001 0.00000 0.00002 0.00002 2.07102 A1 2.09727 -0.00009 -0.00000 -0.00032 -0.00032 2.09695 A2 2.17786 0.00010 -0.00000 0.00048 0.00048 2.17834 A3 2.00805 -0.00001 0.00000 -0.00016 -0.00016 2.00789 A4 1.92086 0.00005 0.00000 0.00040 0.00040 1.92126 A5 1.90904 0.00000 -0.00000 0.00014 0.00014 1.90918 A6 1.93706 -0.00001 -0.00000 -0.00010 -0.00010 1.93695 A7 1.92596 -0.00000 0.00000 -0.00006 -0.00006 1.92591 A8 1.90071 0.00001 0.00000 0.00014 0.00014 1.90085 A9 1.91161 -0.00000 -0.00000 -0.00007 -0.00007 1.91154 A10 1.87902 -0.00000 0.00000 -0.00006 -0.00005 1.87897 D1 -2.72271 -0.00594 -0.00000 0.00000 -0.00000 -2.72271 D2 0.41971 -0.00371 -0.00003 0.00002 -0.00001 0.41970 D3 0.00980 0.00117 -0.00002 0.00013 0.00011 0.00991 D4 2.10736 0.00118 -0.00002 0.00034 0.00031 2.10768 D5 -2.09430 0.00117 -0.00002 0.00016 0.00014 -2.09416 D6 -3.13267 -0.00118 0.00001 0.00011 0.00013 -3.13254 D7 -1.03511 -0.00117 0.00001 0.00031 0.00033 -1.03478 D8 1.04641 -0.00118 0.00001 0.00014 0.00016 1.04657 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.000553 0.001800 YES RMS Displacement 0.000229 0.001200 YES Predicted change in Energy=-5.469549D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.203 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3681 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5187 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0975 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0959 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.1649 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 124.7824 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 115.0527 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.057 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.3801 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.9852 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.3496 -DE/DX = 0.0 ! ! A8 A(6,5,7) 108.9026 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.527 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.6599 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -156.0 -DE/DX = -0.0059 ! ! D2 D(5,2,3,4) 24.0477 -DE/DX = -0.0037 ! ! D3 D(1,2,5,6) 0.5615 -DE/DX = 0.0012 ! ! D4 D(1,2,5,7) 120.743 -DE/DX = 0.0012 ! ! D5 D(1,2,5,8) -119.9946 -DE/DX = 0.0012 ! ! D6 D(3,2,5,6) -179.4887 -DE/DX = -0.0012 ! ! D7 D(3,2,5,7) -59.3072 -DE/DX = -0.0012 ! ! D8 D(3,2,5,8) 59.9551 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01529473 RMS(Int)= 0.01299130 Iteration 2 RMS(Cart)= 0.00034587 RMS(Int)= 0.01298531 Iteration 3 RMS(Cart)= 0.00000259 RMS(Int)= 0.01298531 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01298531 Iteration 1 RMS(Cart)= 0.00586829 RMS(Int)= 0.00498986 Iteration 2 RMS(Cart)= 0.00225383 RMS(Int)= 0.00554852 Iteration 3 RMS(Cart)= 0.00086559 RMS(Int)= 0.00601509 Iteration 4 RMS(Cart)= 0.00033244 RMS(Int)= 0.00622222 Iteration 5 RMS(Cart)= 0.00012768 RMS(Int)= 0.00630538 Iteration 6 RMS(Cart)= 0.00004904 RMS(Int)= 0.00633782 Iteration 7 RMS(Cart)= 0.00001883 RMS(Int)= 0.00635036 Iteration 8 RMS(Cart)= 0.00000723 RMS(Int)= 0.00635518 Iteration 9 RMS(Cart)= 0.00000278 RMS(Int)= 0.00635704 Iteration 10 RMS(Cart)= 0.00000107 RMS(Int)= 0.00635775 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00635802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.260185 -0.296922 -0.187778 2 6 0 -0.022140 -0.051351 0.965556 3 8 0 1.272777 0.071250 1.389825 4 1 0 1.346096 -0.199968 2.319656 5 6 0 -1.071369 0.092213 2.054082 6 1 0 -2.062390 -0.050766 1.622658 7 1 0 -0.918393 -0.650326 2.847685 8 1 0 -1.011363 1.085870 2.512501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202975 0.000000 3 O 2.230326 1.368153 0.000000 4 H 2.979389 1.930736 0.971349 0.000000 5 C 2.415653 1.518677 2.436533 2.449497 0.000000 6 H 2.566361 2.143456 3.345509 3.482217 1.090271 7 H 3.126046 2.168974 2.728965 2.368448 1.097531 8 H 3.125361 2.159831 2.739918 2.692244 1.095948 6 7 8 6 H 0.000000 7 H 1.780138 0.000000 8 H 1.785613 1.770697 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8901760 9.5155673 5.2649617 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3709100686 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.003550 0.000984 0.004625 Rot= 0.999991 0.002680 0.000710 -0.003109 Ang= 0.48 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.068607243 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000486619 0.007554399 -0.001681304 2 6 -0.000587122 -0.012053588 0.002880899 3 8 0.002425011 -0.003560206 -0.002472077 4 1 -0.001276570 0.006319410 0.001684144 5 6 -0.000150039 0.001885474 -0.000538250 6 1 -0.000050160 -0.000001149 0.000007637 7 1 0.000185960 -0.000014158 -0.000137058 8 1 -0.000060462 -0.000130181 0.000256010 ------------------------------------------------------------------- Cartesian Forces: Max 0.012053588 RMS 0.003458945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007969995 RMS 0.002104879 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 36 out of 61 All 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 0.03538 0.05926 0.06903 0.13087 Eigenvalues --- 0.13650 0.14366 0.15375 0.21413 0.25478 Eigenvalues --- 0.33773 0.34112 0.35047 0.35473 0.40323 Eigenvalues --- 0.54336 0.969701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.59490807D-04 EMin= 1.01308843D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00920684 RMS(Int)= 0.00017527 Iteration 2 RMS(Cart)= 0.00013077 RMS(Int)= 0.00008990 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008990 Iteration 1 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27329 0.00017 0.00000 -0.00035 -0.00035 2.27295 R2 2.58543 0.00109 0.00000 0.00347 0.00347 2.58890 R3 2.86988 -0.00008 0.00000 -0.00080 -0.00080 2.86908 R4 1.83558 -0.00025 0.00000 -0.00036 -0.00036 1.83523 R5 2.06031 0.00004 0.00000 0.00010 0.00010 2.06041 R6 2.07403 -0.00006 0.00000 0.00013 0.00013 2.07417 R7 2.07104 -0.00001 0.00000 -0.00034 -0.00034 2.07070 A1 2.09773 0.00026 0.00000 0.00149 0.00123 2.09897 A2 2.17702 0.00003 0.00000 0.00108 0.00082 2.17784 A3 2.00773 -0.00012 0.00000 -0.00109 -0.00135 2.00637 A4 1.92119 -0.00007 0.00000 -0.00104 -0.00104 1.92015 A5 1.90919 0.00008 0.00000 0.00130 0.00130 1.91049 A6 1.93694 -0.00045 0.00000 0.00088 0.00088 1.93782 A7 1.92590 0.00041 0.00000 -0.00214 -0.00214 1.92376 A8 1.90085 0.00010 0.00000 0.00002 0.00001 1.90087 A9 1.91154 -0.00006 0.00000 0.00155 0.00155 1.91309 A10 1.87897 -0.00008 0.00000 -0.00160 -0.00160 1.87737 D1 -2.61799 -0.00797 0.00000 0.00000 -0.00000 -2.61800 D2 0.48506 -0.00351 0.00000 0.04042 0.04043 0.52548 D3 -0.01079 0.00241 0.00000 0.02808 0.02807 0.01729 D4 2.08698 0.00231 0.00000 0.02949 0.02949 2.11647 D5 -2.11486 0.00218 0.00000 0.02667 0.02667 -2.08818 D6 -3.11184 -0.00228 0.00000 -0.01445 -0.01445 -3.12629 D7 -1.01408 -0.00239 0.00000 -0.01303 -0.01303 -1.02711 D8 1.06727 -0.00251 0.00000 -0.01585 -0.01585 1.05143 Item Value Threshold Converged? Maximum Force 0.001460 0.000450 NO RMS Force 0.000564 0.000300 NO Maximum Displacement 0.019615 0.001800 NO RMS Displacement 0.009205 0.001200 NO Predicted change in Energy=-8.011042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.259757 -0.287937 -0.189029 2 6 0 -0.022673 -0.061730 0.968266 3 8 0 1.272088 0.080720 1.392733 4 1 0 1.352898 -0.208671 2.316246 5 6 0 -1.073129 0.090417 2.053849 6 1 0 -2.064259 -0.054450 1.623179 7 1 0 -0.921959 -0.645432 2.854102 8 1 0 -1.010175 1.087084 2.504840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202793 0.000000 3 O 2.232583 1.369989 0.000000 4 H 2.980494 1.931538 0.971161 0.000000 5 C 2.415622 1.518254 2.436639 2.458437 0.000000 6 H 2.568043 2.144070 3.347027 3.490142 1.090322 7 H 3.134798 2.169285 2.734362 2.378029 1.097602 8 H 3.116206 2.157775 2.730984 2.701604 1.095766 6 7 8 6 H 0.000000 7 H 1.780247 0.000000 8 H 1.786482 1.769570 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8702271 9.5177805 5.2615447 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3315472600 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000321 0.009124 0.001644 Rot= 0.999999 -0.001127 0.000300 -0.001218 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.068686923 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000182200 0.005706088 -0.001067096 2 6 -0.000089681 -0.006731293 0.002017761 3 8 0.001551183 -0.005125120 -0.003024562 4 1 -0.001314847 0.006145184 0.002056329 5 6 0.000023228 -0.000025780 0.000020562 6 1 -0.000002670 0.000009776 -0.000002182 7 1 0.000012951 0.000015238 -0.000004755 8 1 0.000002036 0.000005907 0.000003943 ------------------------------------------------------------------- Cartesian Forces: Max 0.006731293 RMS 0.002619358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007020353 RMS 0.001789577 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 36 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -7.97D-05 DEPred=-8.01D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 4.6470D-01 2.0487D-01 Trust test= 9.95D-01 RLast= 6.83D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03552 0.05927 0.06900 0.13080 Eigenvalues --- 0.13668 0.14380 0.15366 0.21409 0.25479 Eigenvalues --- 0.33772 0.34112 0.35045 0.35469 0.40246 Eigenvalues --- 0.54341 0.969701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.51738072D-07 EMin= 1.01378975D-03 Quartic linear search produced a step of 0.00006. Iteration 1 RMS(Cart)= 0.00037427 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27295 -0.00001 -0.00000 -0.00004 -0.00004 2.27291 R2 2.58890 0.00003 0.00000 0.00012 0.00012 2.58903 R3 2.86908 -0.00001 -0.00000 -0.00011 -0.00011 2.86897 R4 1.83523 0.00001 -0.00000 0.00000 0.00000 1.83523 R5 2.06041 0.00000 0.00000 0.00002 0.00002 2.06043 R6 2.07417 -0.00001 0.00000 -0.00005 -0.00005 2.07412 R7 2.07070 0.00001 -0.00000 0.00003 0.00003 2.07073 A1 2.09897 -0.00010 0.00000 -0.00038 -0.00038 2.09858 A2 2.17784 0.00011 0.00000 0.00056 0.00056 2.17840 A3 2.00637 -0.00001 -0.00000 -0.00017 -0.00017 2.00620 A4 1.92015 0.00006 -0.00000 0.00045 0.00045 1.92060 A5 1.91049 0.00001 0.00000 0.00016 0.00016 1.91065 A6 1.93782 -0.00001 0.00000 -0.00010 -0.00010 1.93772 A7 1.92376 -0.00000 -0.00000 -0.00008 -0.00008 1.92369 A8 1.90087 0.00001 0.00000 0.00018 0.00018 1.90105 A9 1.91309 -0.00000 0.00000 -0.00011 -0.00011 1.91298 A10 1.87737 -0.00000 -0.00000 -0.00005 -0.00005 1.87732 D1 -2.61800 -0.00702 -0.00000 0.00000 0.00000 -2.61799 D2 0.52548 -0.00438 0.00000 0.00005 0.00006 0.52554 D3 0.01729 0.00138 0.00000 0.00048 0.00048 0.01777 D4 2.11647 0.00140 0.00000 0.00074 0.00075 2.11722 D5 -2.08818 0.00139 0.00000 0.00056 0.00056 -2.08762 D6 -3.12629 -0.00139 -0.00000 0.00042 0.00042 -3.12587 D7 -1.02711 -0.00138 -0.00000 0.00069 0.00069 -1.02642 D8 1.05143 -0.00139 -0.00000 0.00050 0.00050 1.05193 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-6.583913D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2028 -DE/DX = 0.0 ! ! R2 R(2,3) 1.37 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5183 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9712 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0958 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.262 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 124.7811 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 114.9568 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.0163 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 109.4629 -DE/DX = 0.0 ! ! A6 A(2,5,7) 111.029 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.2236 -DE/DX = 0.0 ! ! A8 A(6,5,7) 108.9116 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.6117 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.5654 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -150.0001 -DE/DX = -0.007 ! ! D2 D(5,2,3,4) 30.108 -DE/DX = -0.0044 ! ! D3 D(1,2,5,6) 0.9905 -DE/DX = 0.0014 ! ! D4 D(1,2,5,7) 121.2648 -DE/DX = 0.0014 ! ! D5 D(1,2,5,8) -119.6441 -DE/DX = 0.0014 ! ! D6 D(3,2,5,6) -179.1231 -DE/DX = -0.0014 ! ! D7 D(3,2,5,7) -58.8489 -DE/DX = -0.0014 ! ! D8 D(3,2,5,8) 60.2422 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01529304 RMS(Int)= 0.01298883 Iteration 2 RMS(Cart)= 0.00034633 RMS(Int)= 0.01298284 Iteration 3 RMS(Cart)= 0.00000269 RMS(Int)= 0.01298284 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01298284 Iteration 1 RMS(Cart)= 0.00586215 RMS(Int)= 0.00498685 Iteration 2 RMS(Cart)= 0.00225015 RMS(Int)= 0.00554510 Iteration 3 RMS(Cart)= 0.00086378 RMS(Int)= 0.00601113 Iteration 4 RMS(Cart)= 0.00033161 RMS(Int)= 0.00621794 Iteration 5 RMS(Cart)= 0.00012731 RMS(Int)= 0.00630093 Iteration 6 RMS(Cart)= 0.00004888 RMS(Int)= 0.00633330 Iteration 7 RMS(Cart)= 0.00001877 RMS(Int)= 0.00634580 Iteration 8 RMS(Cart)= 0.00000720 RMS(Int)= 0.00635061 Iteration 9 RMS(Cart)= 0.00000277 RMS(Int)= 0.00635246 Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.00635317 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00635344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.253579 -0.297076 -0.182302 2 6 0 -0.022250 -0.041847 0.970117 3 8 0 1.270789 0.099865 1.400258 4 1 0 1.362633 -0.253039 2.300527 5 6 0 -1.076249 0.096506 2.054031 6 1 0 -2.064325 -0.067912 1.623311 7 1 0 -0.912525 -0.632744 2.857819 8 1 0 -1.031461 1.096248 2.500425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202799 0.000000 3 O 2.232880 1.370055 0.000000 4 H 2.962857 1.931966 0.971320 0.000000 5 C 2.415135 1.518198 2.436394 2.476104 0.000000 6 H 2.567403 2.144158 3.346772 3.498133 1.090342 7 H 3.128773 2.169140 2.725447 2.372993 1.097582 8 H 3.121455 2.157687 2.739252 2.755399 1.095792 6 7 8 6 H 0.000000 7 H 1.780362 0.000000 8 H 1.786451 1.769546 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8735353 9.5059322 5.2659145 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3278427202 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.005212 0.000824 0.006256 Rot= 0.999992 0.002600 0.001008 -0.002926 Ang= 0.46 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.067337521 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000680721 0.008250519 -0.001883673 2 6 -0.000577476 -0.013052387 0.003331885 3 8 0.003068388 -0.003746170 -0.003516217 4 1 -0.001721270 0.006775095 0.002543410 5 6 -0.000184009 0.001852996 -0.000594083 6 1 -0.000063277 0.000023067 0.000002344 7 1 0.000226704 0.000016004 -0.000154629 8 1 -0.000068340 -0.000119124 0.000270963 ------------------------------------------------------------------- Cartesian Forces: Max 0.013052387 RMS 0.003813471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008814662 RMS 0.002320940 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 37 out of 61 All 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 0.03555 0.05927 0.06899 0.13074 Eigenvalues --- 0.13669 0.14379 0.15362 0.21412 0.25477 Eigenvalues --- 0.33774 0.34112 0.35045 0.35471 0.40272 Eigenvalues --- 0.54341 0.969701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.67499171D-04 EMin= 1.01340075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01014726 RMS(Int)= 0.00018805 Iteration 2 RMS(Cart)= 0.00014358 RMS(Int)= 0.00009382 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009382 Iteration 1 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27296 0.00018 0.00000 -0.00042 -0.00042 2.27255 R2 2.58903 0.00128 0.00000 0.00411 0.00411 2.59314 R3 2.86898 -0.00012 0.00000 -0.00099 -0.00099 2.86799 R4 1.83553 -0.00027 0.00000 -0.00038 -0.00038 1.83515 R5 2.06045 0.00005 0.00000 0.00012 0.00012 2.06057 R6 2.07413 -0.00009 0.00000 0.00002 0.00002 2.07415 R7 2.07075 -0.00000 0.00000 -0.00027 -0.00027 2.07048 A1 2.09933 0.00036 0.00000 0.00182 0.00155 2.10088 A2 2.17713 -0.00002 0.00000 0.00106 0.00079 2.17792 A3 2.00605 -0.00017 0.00000 -0.00140 -0.00167 2.00438 A4 1.92054 -0.00007 0.00000 -0.00099 -0.00099 1.91954 A5 1.91066 0.00010 0.00000 0.00159 0.00159 1.91225 A6 1.93771 -0.00050 0.00000 0.00070 0.00070 1.93841 A7 1.92368 0.00042 0.00000 -0.00239 -0.00239 1.92129 A8 1.90105 0.00014 0.00000 0.00060 0.00060 1.90165 A9 1.91298 -0.00008 0.00000 0.00133 0.00133 1.91430 A10 1.87732 -0.00009 0.00000 -0.00184 -0.00184 1.87548 D1 -2.51328 -0.00881 0.00000 0.00000 0.00000 -2.51328 D2 0.59086 -0.00400 0.00000 0.04129 0.04130 0.63216 D3 -0.00293 0.00259 0.00000 0.03091 0.03091 0.02797 D4 2.09651 0.00251 0.00000 0.03314 0.03314 2.12965 D5 -2.10833 0.00236 0.00000 0.02976 0.02975 -2.07857 D6 -3.10516 -0.00247 0.00000 -0.01249 -0.01249 -3.11765 D7 -1.00572 -0.00256 0.00000 -0.01026 -0.01026 -1.01598 D8 1.07263 -0.00270 0.00000 -0.01365 -0.01365 1.05899 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000597 0.000300 NO Maximum Displacement 0.019942 0.001800 NO RMS Displacement 0.010141 0.001200 NO Predicted change in Energy=-8.412509D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.253224 -0.286523 -0.183675 2 6 0 -0.022824 -0.052301 0.973153 3 8 0 1.269935 0.108370 1.404397 4 1 0 1.370865 -0.262803 2.296091 5 6 0 -1.078351 0.094630 2.053712 6 1 0 -2.066474 -0.072693 1.624065 7 1 0 -0.915485 -0.626583 2.864904 8 1 0 -1.031409 1.097903 2.491539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202579 0.000000 3 O 2.235604 1.372229 0.000000 4 H 2.964366 1.933092 0.971120 0.000000 5 C 2.414957 1.517674 2.436441 2.486999 0.000000 6 H 2.569343 2.144902 3.348532 3.507572 1.090404 7 H 3.138163 2.169185 2.729340 2.383963 1.097591 8 H 3.111106 2.155390 2.730794 2.767786 1.095651 6 7 8 6 H 0.000000 7 H 1.780801 0.000000 8 H 1.787223 1.768246 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8497328 9.5093565 5.2620232 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2824098857 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000750 0.010787 0.002203 Rot= 0.999998 -0.001462 0.000429 -0.000998 Ang= -0.21 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.067421344 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000276339 0.006350570 -0.001224457 2 6 -0.000067363 -0.007582320 0.002450067 3 8 0.002052847 -0.005295595 -0.004170669 4 1 -0.001746887 0.006518290 0.002925939 5 6 0.000025964 -0.000027314 0.000023878 6 1 -0.000003513 0.000011941 -0.000001783 7 1 0.000015061 0.000016825 -0.000006613 8 1 0.000000229 0.000007603 0.000003638 ------------------------------------------------------------------- Cartesian Forces: Max 0.007582320 RMS 0.002952117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007814436 RMS 0.001991700 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 37 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.38D-05 DEPred=-8.41D-05 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 7.16D-02 DXNew= 4.6470D-01 2.1489D-01 Trust test= 9.96D-01 RLast= 7.16D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00101 0.03563 0.05929 0.06895 0.13064 Eigenvalues --- 0.13690 0.14395 0.15351 0.21407 0.25477 Eigenvalues --- 0.33773 0.34112 0.35043 0.35466 0.40172 Eigenvalues --- 0.54346 0.969671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.96496260D-07 EMin= 1.01428658D-03 Quartic linear search produced a step of 0.00223. Iteration 1 RMS(Cart)= 0.00057788 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000021 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27255 -0.00001 -0.00000 -0.00003 -0.00003 2.27251 R2 2.59314 0.00004 0.00001 0.00015 0.00016 2.59330 R3 2.86799 -0.00001 -0.00000 -0.00013 -0.00013 2.86786 R4 1.83515 0.00001 -0.00000 -0.00000 -0.00000 1.83515 R5 2.06057 0.00000 0.00000 0.00002 0.00002 2.06058 R6 2.07415 -0.00001 0.00000 -0.00006 -0.00006 2.07409 R7 2.07048 0.00001 -0.00000 0.00004 0.00004 2.07052 A1 2.10088 -0.00011 0.00000 -0.00043 -0.00043 2.10045 A2 2.17792 0.00012 0.00000 0.00062 0.00062 2.17854 A3 2.00438 -0.00001 -0.00000 -0.00019 -0.00019 2.00419 A4 1.91954 0.00006 -0.00000 0.00051 0.00051 1.92006 A5 1.91225 0.00001 0.00000 0.00018 0.00018 1.91243 A6 1.93841 -0.00001 0.00000 -0.00010 -0.00009 1.93831 A7 1.92129 -0.00000 -0.00001 -0.00011 -0.00011 1.92118 A8 1.90165 0.00001 0.00000 0.00022 0.00022 1.90187 A9 1.91430 -0.00001 0.00000 -0.00016 -0.00016 1.91415 A10 1.87548 -0.00000 -0.00000 -0.00004 -0.00005 1.87544 D1 -2.51328 -0.00781 0.00000 0.00000 0.00000 -2.51327 D2 0.63216 -0.00487 0.00009 0.00009 0.00018 0.63234 D3 0.02797 0.00154 0.00007 0.00087 0.00093 0.02891 D4 2.12965 0.00156 0.00007 0.00120 0.00127 2.13092 D5 -2.07857 0.00154 0.00007 0.00102 0.00108 -2.07749 D6 -3.11765 -0.00155 -0.00003 0.00077 0.00074 -3.11691 D7 -1.01598 -0.00154 -0.00002 0.00110 0.00108 -1.01490 D8 1.05899 -0.00155 -0.00003 0.00092 0.00089 1.05987 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.001067 0.001800 YES RMS Displacement 0.000578 0.001200 YES Predicted change in Energy=-8.999311D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2026 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3722 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5177 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9711 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0976 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.3716 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 124.7855 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 114.8425 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.9818 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 109.5638 -DE/DX = 0.0 ! ! A6 A(2,5,7) 111.0626 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.082 -DE/DX = 0.0 ! ! A8 A(6,5,7) 108.9563 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.6816 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.4573 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -144.0001 -DE/DX = -0.0078 ! ! D2 D(5,2,3,4) 36.2199 -DE/DX = -0.0049 ! ! D3 D(1,2,5,6) 1.6027 -DE/DX = 0.0015 ! ! D4 D(1,2,5,7) 122.0198 -DE/DX = 0.0016 ! ! D5 D(1,2,5,8) -119.0935 -DE/DX = 0.0015 ! ! D6 D(3,2,5,6) -178.6283 -DE/DX = -0.0016 ! ! D7 D(3,2,5,7) -58.2112 -DE/DX = -0.0015 ! ! D8 D(3,2,5,8) 60.6755 -DE/DX = -0.0015 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01528456 RMS(Int)= 0.01298596 Iteration 2 RMS(Cart)= 0.00034709 RMS(Int)= 0.01297998 Iteration 3 RMS(Cart)= 0.00000279 RMS(Int)= 0.01297997 Iteration 4 RMS(Cart)= 0.00000013 RMS(Int)= 0.01297997 Iteration 1 RMS(Cart)= 0.00585302 RMS(Int)= 0.00498378 Iteration 2 RMS(Cart)= 0.00224524 RMS(Int)= 0.00554161 Iteration 3 RMS(Cart)= 0.00086149 RMS(Int)= 0.00600709 Iteration 4 RMS(Cart)= 0.00033060 RMS(Int)= 0.00621357 Iteration 5 RMS(Cart)= 0.00012687 RMS(Int)= 0.00629640 Iteration 6 RMS(Cart)= 0.00004869 RMS(Int)= 0.00632869 Iteration 7 RMS(Cart)= 0.00001869 RMS(Int)= 0.00634116 Iteration 8 RMS(Cart)= 0.00000717 RMS(Int)= 0.00634595 Iteration 9 RMS(Cart)= 0.00000275 RMS(Int)= 0.00634779 Iteration 10 RMS(Cart)= 0.00000106 RMS(Int)= 0.00634850 Iteration 11 RMS(Cart)= 0.00000041 RMS(Int)= 0.00634877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.245880 -0.295407 -0.176173 2 6 0 -0.022385 -0.032834 0.975919 3 8 0 1.268417 0.126175 1.413861 4 1 0 1.382282 -0.305673 2.276367 5 6 0 -1.082013 0.100623 2.054120 6 1 0 -2.066484 -0.085800 1.623898 7 1 0 -0.907660 -0.613734 2.868948 8 1 0 -1.053244 1.106651 2.487245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202585 0.000000 3 O 2.235852 1.372314 0.000000 4 H 2.943802 1.933571 0.971276 0.000000 5 C 2.414573 1.517610 2.436208 2.507433 0.000000 6 H 2.568811 2.145000 3.348226 3.516823 1.090425 7 H 3.132418 2.169036 2.720305 2.385348 1.097566 8 H 3.116312 2.155273 2.739269 2.823281 1.095681 6 7 8 6 H 0.000000 7 H 1.780937 0.000000 8 H 1.787166 1.768224 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8554105 9.4945783 5.2666299 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2779126441 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.62D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.006865 0.000588 0.007850 Rot= 0.999992 0.002501 0.001300 -0.002702 Ang= 0.45 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.065960378 A.U. after 10 cycles NFock= 10 Conv=0.77D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000859428 0.008695140 -0.002021906 2 6 -0.000538362 -0.013807512 0.003696615 3 8 0.003620614 -0.003529218 -0.004509655 4 1 -0.002126914 0.006820767 0.003373940 5 6 -0.000211453 0.001830454 -0.000640498 6 1 -0.000074134 0.000050672 -0.000006338 7 1 0.000270914 0.000043055 -0.000177542 8 1 -0.000081236 -0.000103358 0.000285384 ------------------------------------------------------------------- Cartesian Forces: Max 0.013807512 RMS 0.004069115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009334453 RMS 0.002457330 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 38 out of 61 All 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 0.03566 0.05929 0.06894 0.13059 Eigenvalues --- 0.13692 0.14395 0.15347 0.21410 0.25476 Eigenvalues --- 0.33775 0.34112 0.35043 0.35468 0.40199 Eigenvalues --- 0.54346 0.969671000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.78396473D-04 EMin= 1.01387689D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01112472 RMS(Int)= 0.00020492 Iteration 2 RMS(Cart)= 0.00016065 RMS(Int)= 0.00009934 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00009934 Iteration 1 RMS(Cart)= 0.00000142 RMS(Int)= 0.00000120 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27256 0.00020 0.00000 -0.00048 -0.00048 2.27208 R2 2.59330 0.00142 0.00000 0.00465 0.00465 2.59795 R3 2.86787 -0.00016 0.00000 -0.00118 -0.00118 2.86668 R4 1.83544 -0.00029 0.00000 -0.00040 -0.00040 1.83505 R5 2.06060 0.00006 0.00000 0.00014 0.00014 2.06074 R6 2.07410 -0.00012 0.00000 -0.00011 -0.00011 2.07399 R7 2.07054 0.00002 0.00000 -0.00018 -0.00018 2.07036 A1 2.10114 0.00046 0.00000 0.00211 0.00182 2.10297 A2 2.17739 -0.00007 0.00000 0.00105 0.00077 2.17815 A3 2.00406 -0.00022 0.00000 -0.00173 -0.00202 2.00204 A4 1.91999 -0.00007 0.00000 -0.00086 -0.00086 1.91913 A5 1.91244 0.00011 0.00000 0.00187 0.00187 1.91431 A6 1.93830 -0.00055 0.00000 0.00045 0.00045 1.93876 A7 1.92118 0.00045 0.00000 -0.00262 -0.00262 1.91856 A8 1.90187 0.00017 0.00000 0.00122 0.00122 1.90308 A9 1.91415 -0.00010 0.00000 0.00107 0.00108 1.91522 A10 1.87545 -0.00008 0.00000 -0.00202 -0.00202 1.87343 D1 -2.40856 -0.00933 0.00000 0.00000 -0.00000 -2.40856 D2 0.69761 -0.00428 0.00000 0.04248 0.04249 0.74010 D3 0.00820 0.00271 0.00000 0.03357 0.03357 0.04176 D4 2.11021 0.00265 0.00000 0.03661 0.03660 2.14681 D5 -2.09820 0.00248 0.00000 0.03271 0.03270 -2.06550 D6 -3.09620 -0.00260 0.00000 -0.01105 -0.01104 -3.10724 D7 -0.99419 -0.00267 0.00000 -0.00801 -0.00801 -1.00220 D8 1.08058 -0.00283 0.00000 -0.01191 -0.01191 1.06868 Item Value Threshold Converged? Maximum Force 0.001530 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.022628 0.001800 NO RMS Displacement 0.011112 0.001200 NO Predicted change in Energy=-8.962001D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.245578 -0.283433 -0.177618 2 6 0 -0.023012 -0.043556 0.979328 3 8 0 1.267346 0.133731 1.419271 4 1 0 1.391975 -0.316130 2.270775 5 6 0 -1.084453 0.098627 2.053743 6 1 0 -2.068912 -0.091369 1.624878 7 1 0 -0.910247 -0.606462 2.876559 8 1 0 -1.054087 1.108593 2.477250 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202331 0.000000 3 O 2.238977 1.374775 0.000000 4 H 2.945722 1.935025 0.971064 0.000000 5 C 2.414260 1.516983 2.436133 2.520282 0.000000 6 H 2.571076 2.145863 3.350158 3.527809 1.090496 7 H 3.142313 2.168763 2.722772 2.398228 1.097509 8 H 3.104794 2.152750 2.731067 2.838255 1.095587 6 7 8 6 H 0.000000 7 H 1.781721 0.000000 8 H 1.787824 1.766791 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8284509 9.4992682 5.2623924 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2280033502 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001160 0.012251 0.002799 Rot= 0.999998 -0.001775 0.000560 -0.000796 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.066049827 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000365954 0.006719391 -0.001324429 2 6 -0.000037513 -0.008139937 0.002783314 3 8 0.002489734 -0.005068534 -0.005226064 4 1 -0.002125994 0.006475235 0.003747137 5 6 0.000029328 -0.000027851 0.000030050 6 1 -0.000004081 0.000015283 -0.000002012 7 1 0.000017023 0.000015926 -0.000010262 8 1 -0.000002544 0.000010487 0.000002265 ------------------------------------------------------------------- Cartesian Forces: Max 0.008139937 RMS 0.003167141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008267729 RMS 0.002106907 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 38 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -8.94D-05 DEPred=-8.96D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 7.56D-02 DXNew= 4.6470D-01 2.2687D-01 Trust test= 9.98D-01 RLast= 7.56D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.03567 0.05932 0.06888 0.13045 Eigenvalues --- 0.13712 0.14413 0.15334 0.21404 0.25476 Eigenvalues --- 0.33773 0.34112 0.35038 0.35459 0.40081 Eigenvalues --- 0.54351 0.969591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.22617841D-07 EMin= 1.01546956D-03 Quartic linear search produced a step of 0.00450. Iteration 1 RMS(Cart)= 0.00058137 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000045 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27208 0.00000 -0.00000 -0.00003 -0.00003 2.27204 R2 2.59795 0.00005 0.00002 0.00017 0.00019 2.59814 R3 2.86668 -0.00001 -0.00001 -0.00013 -0.00014 2.86655 R4 1.83505 0.00001 -0.00000 -0.00001 -0.00001 1.83504 R5 2.06074 0.00000 0.00000 0.00002 0.00002 2.06076 R6 2.07399 -0.00002 -0.00000 -0.00006 -0.00006 2.07393 R7 2.07036 0.00001 -0.00000 0.00004 0.00004 2.07040 A1 2.10297 -0.00011 0.00001 -0.00046 -0.00045 2.10252 A2 2.17815 0.00011 0.00000 0.00067 0.00067 2.17882 A3 2.00204 -0.00002 -0.00001 -0.00021 -0.00022 2.00182 A4 1.91913 0.00007 -0.00000 0.00054 0.00054 1.91967 A5 1.91431 0.00001 0.00001 0.00019 0.00020 1.91451 A6 1.93876 -0.00002 0.00000 -0.00013 -0.00013 1.93863 A7 1.91856 -0.00000 -0.00001 -0.00010 -0.00012 1.91844 A8 1.90308 0.00002 0.00001 0.00023 0.00024 1.90332 A9 1.91522 -0.00001 0.00000 -0.00020 -0.00019 1.91503 A10 1.87343 0.00000 -0.00001 -0.00000 -0.00001 1.87341 D1 -2.40856 -0.00827 -0.00000 0.00000 0.00000 -2.40855 D2 0.74010 -0.00515 0.00019 0.00008 0.00027 0.74038 D3 0.04176 0.00163 0.00015 0.00081 0.00096 0.04272 D4 2.14681 0.00165 0.00016 0.00115 0.00131 2.14812 D5 -2.06550 0.00164 0.00015 0.00099 0.00114 -2.06436 D6 -3.10724 -0.00164 -0.00005 0.00072 0.00067 -3.10658 D7 -1.00220 -0.00163 -0.00004 0.00106 0.00102 -1.00118 D8 1.06868 -0.00164 -0.00005 0.00090 0.00085 1.06953 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001089 0.001800 YES RMS Displacement 0.000581 0.001200 YES Predicted change in Energy=-9.984912D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2023 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3748 -DE/DX = 0.0 ! ! R3 R(2,5) 1.517 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9711 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0975 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.4911 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 124.7989 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 114.7086 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.958 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 109.6819 -DE/DX = 0.0 ! ! A6 A(2,5,7) 111.0825 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.9251 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.0385 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.7342 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3394 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -138.0001 -DE/DX = -0.0083 ! ! D2 D(5,2,3,4) 42.4048 -DE/DX = -0.0051 ! ! D3 D(1,2,5,6) 2.3929 -DE/DX = 0.0016 ! ! D4 D(1,2,5,7) 123.0031 -DE/DX = 0.0016 ! ! D5 D(1,2,5,8) -118.3444 -DE/DX = 0.0016 ! ! D6 D(3,2,5,6) -178.032 -DE/DX = -0.0016 ! ! D7 D(3,2,5,7) -57.4218 -DE/DX = -0.0016 ! ! D8 D(3,2,5,8) 61.2307 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01526696 RMS(Int)= 0.01298318 Iteration 2 RMS(Cart)= 0.00034827 RMS(Int)= 0.01297721 Iteration 3 RMS(Cart)= 0.00000291 RMS(Int)= 0.01297721 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01297721 Iteration 1 RMS(Cart)= 0.00583993 RMS(Int)= 0.00498079 Iteration 2 RMS(Cart)= 0.00223880 RMS(Int)= 0.00553822 Iteration 3 RMS(Cart)= 0.00085864 RMS(Int)= 0.00600319 Iteration 4 RMS(Cart)= 0.00032938 RMS(Int)= 0.00620936 Iteration 5 RMS(Cart)= 0.00012636 RMS(Int)= 0.00629204 Iteration 6 RMS(Cart)= 0.00004848 RMS(Int)= 0.00632426 Iteration 7 RMS(Cart)= 0.00001860 RMS(Int)= 0.00633669 Iteration 8 RMS(Cart)= 0.00000714 RMS(Int)= 0.00634147 Iteration 9 RMS(Cart)= 0.00000274 RMS(Int)= 0.00634331 Iteration 10 RMS(Cart)= 0.00000105 RMS(Int)= 0.00634401 Iteration 11 RMS(Cart)= 0.00000040 RMS(Int)= 0.00634428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.237140 -0.292347 -0.169368 2 6 0 -0.022548 -0.024652 0.982980 3 8 0 1.265638 0.150049 1.430578 4 1 0 1.404896 -0.356844 2.247235 5 6 0 -1.088608 0.104500 2.054366 6 1 0 -2.068893 -0.103766 1.624374 7 1 0 -0.904217 -0.593739 2.880759 8 1 0 -1.076095 1.116799 2.473260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202338 0.000000 3 O 2.239170 1.374876 0.000000 4 H 2.922398 1.935533 0.971217 0.000000 5 C 2.414017 1.516915 2.435910 2.543147 0.000000 6 H 2.570680 2.145967 3.349787 3.538250 1.090517 7 H 3.136734 2.168585 2.713763 2.406132 1.097479 8 H 3.110149 2.152628 2.739618 2.894482 1.095619 6 7 8 6 H 0.000000 7 H 1.781866 0.000000 8 H 1.787746 1.766787 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8368044 9.4817371 5.2670367 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2228565547 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.62D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.008450 -0.000057 0.009368 Rot= 0.999993 0.002440 0.001576 -0.002468 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.064538018 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001016170 0.008847660 -0.002084957 2 6 -0.000458358 -0.014258721 0.003930717 3 8 0.004008389 -0.002927446 -0.005307446 4 1 -0.002439850 0.006454451 0.004063185 5 6 -0.000229135 0.001822472 -0.000675268 6 1 -0.000081449 0.000081158 -0.000019344 7 1 0.000315982 0.000063799 -0.000205452 8 1 -0.000099409 -0.000083374 0.000298565 ------------------------------------------------------------------- Cartesian Forces: Max 0.014258721 RMS 0.004201470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009481768 RMS 0.002501787 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 39 out of 61 All 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 0.03571 0.05932 0.06888 0.13040 Eigenvalues --- 0.13714 0.14412 0.15330 0.21409 0.25475 Eigenvalues --- 0.33775 0.34112 0.35039 0.35462 0.40108 Eigenvalues --- 0.54351 0.969591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.91785854D-04 EMin= 1.01502802D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01162224 RMS(Int)= 0.00021997 Iteration 2 RMS(Cart)= 0.00017720 RMS(Int)= 0.00010580 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00010580 Iteration 1 RMS(Cart)= 0.00000179 RMS(Int)= 0.00000152 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27209 0.00021 0.00000 -0.00053 -0.00053 2.27156 R2 2.59814 0.00151 0.00000 0.00505 0.00505 2.60319 R3 2.86655 -0.00020 0.00000 -0.00137 -0.00137 2.86518 R4 1.83533 -0.00030 0.00000 -0.00042 -0.00042 1.83492 R5 2.06078 0.00007 0.00000 0.00015 0.00015 2.06093 R6 2.07394 -0.00014 0.00000 -0.00022 -0.00022 2.07371 R7 2.07042 0.00004 0.00000 -0.00010 -0.00010 2.07032 A1 2.10312 0.00057 0.00000 0.00238 0.00208 2.10520 A2 2.17785 -0.00014 0.00000 0.00106 0.00076 2.17861 A3 2.00172 -0.00028 0.00000 -0.00210 -0.00241 1.99932 A4 1.91960 -0.00008 0.00000 -0.00066 -0.00066 1.91894 A5 1.91452 0.00012 0.00000 0.00211 0.00211 1.91663 A6 1.93862 -0.00062 0.00000 0.00004 0.00004 1.93866 A7 1.91844 0.00047 0.00000 -0.00272 -0.00272 1.91572 A8 1.90332 0.00022 0.00000 0.00177 0.00177 1.90509 A9 1.91503 -0.00012 0.00000 0.00085 0.00085 1.91588 A10 1.87342 -0.00008 0.00000 -0.00210 -0.00211 1.87131 D1 -2.30384 -0.00948 0.00000 0.00000 -0.00000 -2.30384 D2 0.80561 -0.00432 0.00000 0.04382 0.04384 0.84945 D3 0.02201 0.00276 0.00000 0.03461 0.03461 0.05661 D4 2.12740 0.00272 0.00000 0.03825 0.03825 2.16565 D5 -2.08508 0.00254 0.00000 0.03394 0.03394 -2.05114 D6 -3.08586 -0.00267 0.00000 -0.01138 -0.01138 -3.09724 D7 -0.98046 -0.00272 0.00000 -0.00774 -0.00774 -0.98820 D8 1.09024 -0.00289 0.00000 -0.01206 -0.01205 1.07820 Item Value Threshold Converged? Maximum Force 0.001583 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.023415 0.001800 NO RMS Displacement 0.011607 0.001200 NO Predicted change in Energy=-9.636484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.236899 -0.279956 -0.170719 2 6 0 -0.023266 -0.036011 0.986775 3 8 0 1.264211 0.156991 1.437108 4 1 0 1.416153 -0.366770 2.240490 5 6 0 -1.091369 0.102344 2.053941 6 1 0 -2.071716 -0.108958 1.625370 7 1 0 -0.907154 -0.586241 2.888279 8 1 0 -1.076928 1.118602 2.462940 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202057 0.000000 3 O 2.242625 1.377551 0.000000 4 H 2.924730 1.937299 0.970996 0.000000 5 C 2.413584 1.516190 2.435617 2.557838 0.000000 6 H 2.573272 2.146921 3.351802 3.551065 1.090596 7 H 3.146509 2.167886 2.715348 2.421890 1.097362 8 H 3.098027 2.149976 2.730926 2.910543 1.095568 6 7 8 6 H 0.000000 7 H 1.782959 0.000000 8 H 1.788303 1.765283 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8073869 9.4879406 5.2626331 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1705375705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001395 0.012499 0.003373 Rot= 0.999998 -0.001896 0.000669 -0.000699 Ang= -0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.064634420 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000443917 0.006774194 -0.001360835 2 6 0.000002120 -0.008346938 0.002977163 3 8 0.002796778 -0.004472229 -0.006036180 4 1 -0.002396038 0.006024348 0.004398681 5 6 0.000032680 -0.000023038 0.000040558 6 1 -0.000002900 0.000018583 -0.000003359 7 1 0.000017593 0.000010436 -0.000014878 8 1 -0.000006316 0.000014644 -0.000001150 ------------------------------------------------------------------- Cartesian Forces: Max 0.008346938 RMS 0.003241132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008333508 RMS 0.002123345 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 39 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.64D-05 DEPred=-9.64D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 4.6470D-01 2.3484D-01 Trust test= 1.00D+00 RLast= 7.83D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.03562 0.05937 0.06880 0.13023 Eigenvalues --- 0.13733 0.14434 0.15315 0.21402 0.25474 Eigenvalues --- 0.33773 0.34112 0.35029 0.35448 0.39979 Eigenvalues --- 0.54357 0.969441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.23712485D-07 EMin= 1.01762667D-03 Quartic linear search produced a step of 0.00723. Iteration 1 RMS(Cart)= 0.00034394 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000077 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27156 0.00001 -0.00000 -0.00002 -0.00003 2.27153 R2 2.60319 0.00006 0.00004 0.00017 0.00020 2.60340 R3 2.86518 -0.00001 -0.00001 -0.00013 -0.00014 2.86505 R4 1.83492 0.00001 -0.00000 -0.00000 -0.00001 1.83491 R5 2.06093 0.00000 0.00000 0.00002 0.00002 2.06095 R6 2.07371 -0.00001 -0.00000 -0.00006 -0.00006 2.07365 R7 2.07032 0.00001 -0.00000 0.00004 0.00004 2.07036 A1 2.10520 -0.00009 0.00002 -0.00045 -0.00044 2.10476 A2 2.17861 0.00009 0.00001 0.00068 0.00069 2.17930 A3 1.99932 -0.00003 -0.00002 -0.00023 -0.00025 1.99906 A4 1.91894 0.00007 -0.00000 0.00058 0.00058 1.91952 A5 1.91663 0.00001 0.00002 0.00017 0.00018 1.91681 A6 1.93866 -0.00002 0.00000 -0.00019 -0.00019 1.93847 A7 1.91572 0.00000 -0.00002 -0.00005 -0.00007 1.91564 A8 1.90509 0.00002 0.00001 0.00020 0.00021 1.90531 A9 1.91588 -0.00001 0.00001 -0.00020 -0.00020 1.91568 A10 1.87131 0.00001 -0.00002 0.00007 0.00006 1.87137 D1 -2.30384 -0.00833 -0.00000 0.00000 0.00000 -2.30384 D2 0.84945 -0.00518 0.00032 0.00003 0.00035 0.84979 D3 0.05661 0.00165 0.00025 0.00012 0.00037 0.05699 D4 2.16565 0.00166 0.00028 0.00036 0.00064 2.16629 D5 -2.05114 0.00166 0.00025 0.00030 0.00055 -2.05059 D6 -3.09724 -0.00166 -0.00008 0.00008 0.00000 -3.09723 D7 -0.98820 -0.00165 -0.00006 0.00032 0.00027 -0.98793 D8 1.07820 -0.00165 -0.00009 0.00026 0.00018 1.07838 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000732 0.001800 YES RMS Displacement 0.000344 0.001200 YES Predicted change in Energy=-1.011803D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2021 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3776 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.5162 -DE/DX = 0.0 ! ! R4 R(3,4) 0.971 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0974 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.6189 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 124.8251 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 114.5524 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.9471 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 109.8147 -DE/DX = 0.0 ! ! A6 A(2,5,7) 111.0771 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.7624 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.1538 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.7719 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.2182 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -132.0001 -DE/DX = -0.0083 ! ! D2 D(5,2,3,4) 48.6698 -DE/DX = -0.0052 ! ! D3 D(1,2,5,6) 3.2437 -DE/DX = 0.0016 ! ! D4 D(1,2,5,7) 124.0826 -DE/DX = 0.0017 ! ! D5 D(1,2,5,8) -117.5215 -DE/DX = 0.0017 ! ! D6 D(3,2,5,6) -177.4586 -DE/DX = -0.0017 ! ! D7 D(3,2,5,7) -56.6197 -DE/DX = -0.0016 ! ! D8 D(3,2,5,8) 61.7762 -DE/DX = -0.0017 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01523677 RMS(Int)= 0.01298051 Iteration 2 RMS(Cart)= 0.00034997 RMS(Int)= 0.01297455 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.01297455 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01297455 Iteration 1 RMS(Cart)= 0.00582173 RMS(Int)= 0.00497805 Iteration 2 RMS(Cart)= 0.00223045 RMS(Int)= 0.00553513 Iteration 3 RMS(Cart)= 0.00085509 RMS(Int)= 0.00599964 Iteration 4 RMS(Cart)= 0.00032791 RMS(Int)= 0.00620555 Iteration 5 RMS(Cart)= 0.00012576 RMS(Int)= 0.00628810 Iteration 6 RMS(Cart)= 0.00004824 RMS(Int)= 0.00632026 Iteration 7 RMS(Cart)= 0.00001850 RMS(Int)= 0.00633267 Iteration 8 RMS(Cart)= 0.00000710 RMS(Int)= 0.00633744 Iteration 9 RMS(Cart)= 0.00000272 RMS(Int)= 0.00633927 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00633997 Iteration 11 RMS(Cart)= 0.00000040 RMS(Int)= 0.00634024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.227459 -0.289294 -0.161726 2 6 0 -0.022785 -0.017847 0.991266 3 8 0 1.262318 0.171746 1.450084 4 1 0 1.430480 -0.404587 2.213426 5 6 0 -1.095974 0.108076 2.054766 6 1 0 -2.071758 -0.120181 1.624432 7 1 0 -0.903156 -0.574072 2.892404 8 1 0 -1.098632 1.126159 2.459533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202068 0.000000 3 O 2.242749 1.377660 0.000000 4 H 2.898862 1.937839 0.971148 0.000000 5 C 2.413517 1.516122 2.435413 2.582821 0.000000 6 H 2.573014 2.147013 3.351370 3.562790 1.090616 7 H 3.140920 2.167664 2.706623 2.436307 1.097334 8 H 3.103780 2.149885 2.739338 2.966506 1.095598 6 7 8 6 H 0.000000 7 H 1.783087 0.000000 8 H 1.788220 1.765326 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8187149 9.4678554 5.2671011 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1648686673 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.62D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.009899 -0.001243 0.010778 Rot= 0.999993 0.002444 0.001827 -0.002239 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.063139952 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001147385 0.008673335 -0.002072509 2 6 -0.000324566 -0.014342957 0.004006189 3 8 0.004167957 -0.002005908 -0.005758955 4 1 -0.002613968 0.005714646 0.004486592 5 6 -0.000234987 0.001833617 -0.000698461 6 1 -0.000083884 0.000112292 -0.000036282 7 1 0.000359075 0.000075794 -0.000236548 8 1 -0.000122241 -0.000060819 0.000309975 ------------------------------------------------------------------- Cartesian Forces: Max 0.014342957 RMS 0.004188904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009216985 RMS 0.002444971 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 40 out of 61 All 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 0.03566 0.05938 0.06880 0.13019 Eigenvalues --- 0.13735 0.14434 0.15311 0.21408 0.25474 Eigenvalues --- 0.33775 0.34112 0.35031 0.35453 0.40006 Eigenvalues --- 0.54357 0.969441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.07683789D-04 EMin= 1.01714164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01160037 RMS(Int)= 0.00023127 Iteration 2 RMS(Cart)= 0.00019176 RMS(Int)= 0.00011327 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011327 Iteration 1 RMS(Cart)= 0.00000222 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27158 0.00022 0.00000 -0.00056 -0.00056 2.27102 R2 2.60340 0.00154 0.00000 0.00528 0.00528 2.60868 R3 2.86506 -0.00024 0.00000 -0.00154 -0.00154 2.86352 R4 1.83520 -0.00032 0.00000 -0.00043 -0.00043 1.83478 R5 2.06097 0.00007 0.00000 0.00016 0.00016 2.06112 R6 2.07366 -0.00016 0.00000 -0.00031 -0.00031 2.07335 R7 2.07038 0.00006 0.00000 -0.00003 -0.00003 2.07035 A1 2.10523 0.00069 0.00000 0.00267 0.00234 2.10757 A2 2.17859 -0.00021 0.00000 0.00105 0.00072 2.17931 A3 1.99901 -0.00035 0.00000 -0.00253 -0.00285 1.99616 A4 1.91945 -0.00010 0.00000 -0.00040 -0.00040 1.91904 A5 1.91682 0.00011 0.00000 0.00227 0.00226 1.91908 A6 1.93847 -0.00068 0.00000 -0.00053 -0.00053 1.93794 A7 1.91564 0.00051 0.00000 -0.00265 -0.00265 1.91299 A8 1.90531 0.00026 0.00000 0.00221 0.00220 1.90751 A9 1.91568 -0.00014 0.00000 0.00068 0.00068 1.91637 A10 1.87137 -0.00007 0.00000 -0.00204 -0.00205 1.86933 D1 -2.19912 -0.00922 0.00000 0.00000 -0.00000 -2.19912 D2 0.91499 -0.00409 0.00000 0.04532 0.04534 0.96033 D3 0.03626 0.00274 0.00000 0.03359 0.03358 0.06985 D4 2.14557 0.00270 0.00000 0.03752 0.03751 2.18308 D5 -2.07131 0.00252 0.00000 0.03300 0.03299 -2.03832 D6 -3.07651 -0.00266 0.00000 -0.01394 -0.01393 -3.09044 D7 -0.96721 -0.00269 0.00000 -0.01001 -0.01000 -0.97721 D8 1.09910 -0.00288 0.00000 -0.01453 -0.01452 1.08457 Item Value Threshold Converged? Maximum Force 0.001646 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.024536 0.001800 NO RMS Displacement 0.011588 0.001200 NO Predicted change in Energy=-1.043521D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.227344 -0.277787 -0.162786 2 6 0 -0.023635 -0.030278 0.995447 3 8 0 1.260347 0.178529 1.457450 4 1 0 1.443463 -0.412509 2.205671 5 6 0 -1.099031 0.105741 2.054304 6 1 0 -2.075156 -0.123571 1.625094 7 1 0 -0.907297 -0.567540 2.899117 8 1 0 -1.098315 1.127415 2.449888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201774 0.000000 3 O 2.246467 1.380456 0.000000 4 H 2.901609 1.939876 0.970923 0.000000 5 C 2.412969 1.515308 2.434789 2.599187 0.000000 6 H 2.575792 2.147999 3.353349 3.577881 1.090699 7 H 3.149848 2.166442 2.708082 2.455805 1.097169 8 H 3.091803 2.147228 2.729213 2.981886 1.095584 6 7 8 6 H 0.000000 7 H 1.784415 0.000000 8 H 1.788705 1.763850 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7874344 9.4759916 5.2627419 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1124287025 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001351 0.011144 0.003893 Rot= 0.999998 -0.001759 0.000742 -0.000731 Ang= -0.23 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.063244486 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000498785 0.006481965 -0.001329907 2 6 0.000049338 -0.008137912 0.002998660 3 8 0.002921666 -0.003589792 -0.006449804 4 1 -0.002513943 0.005219057 0.004755702 5 6 0.000035093 -0.000010789 0.000050588 6 1 0.000000458 0.000018693 -0.000004840 7 1 0.000015239 0.000002114 -0.000016524 8 1 -0.000009066 0.000016665 -0.000003876 ------------------------------------------------------------------- Cartesian Forces: Max 0.008137912 RMS 0.003152092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007975451 RMS 0.002031810 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 40 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-04 DEPred=-1.04D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.91D-02 DXNew= 4.6470D-01 2.3720D-01 Trust test= 1.00D+00 RLast= 7.91D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.03553 0.05945 0.06871 0.13001 Eigenvalues --- 0.13750 0.14458 0.15295 0.21400 0.25472 Eigenvalues --- 0.33770 0.34112 0.35013 0.35433 0.39881 Eigenvalues --- 0.54362 0.969221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08730617D-07 EMin= 1.02029256D-03 Quartic linear search produced a step of 0.00865. Iteration 1 RMS(Cart)= 0.00057572 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000099 Iteration 1 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27102 0.00003 -0.00000 -0.00001 -0.00001 2.27101 R2 2.60868 0.00006 0.00005 0.00015 0.00020 2.60888 R3 2.86352 -0.00001 -0.00001 -0.00011 -0.00012 2.86340 R4 1.83478 0.00001 -0.00000 -0.00000 -0.00001 1.83477 R5 2.06112 -0.00000 0.00000 0.00002 0.00002 2.06114 R6 2.07335 -0.00001 -0.00000 -0.00004 -0.00004 2.07331 R7 2.07035 0.00001 -0.00000 0.00003 0.00003 2.07038 A1 2.10757 -0.00006 0.00002 -0.00042 -0.00040 2.10717 A2 2.17931 0.00006 0.00001 0.00067 0.00068 2.17998 A3 1.99616 -0.00005 -0.00002 -0.00026 -0.00028 1.99588 A4 1.91904 0.00007 -0.00000 0.00058 0.00058 1.91963 A5 1.91908 0.00000 0.00002 0.00012 0.00014 1.91922 A6 1.93794 -0.00002 -0.00000 -0.00026 -0.00026 1.93767 A7 1.91299 0.00000 -0.00002 0.00004 0.00002 1.91301 A8 1.90751 0.00002 0.00002 0.00011 0.00013 1.90764 A9 1.91637 -0.00001 0.00001 -0.00016 -0.00015 1.91621 A10 1.86933 0.00001 -0.00002 0.00014 0.00012 1.86945 D1 -2.19912 -0.00798 -0.00000 0.00000 0.00000 -2.19912 D2 0.96033 -0.00495 0.00039 -0.00006 0.00033 0.96066 D3 0.06985 0.00158 0.00029 -0.00099 -0.00069 0.06915 D4 2.18308 0.00159 0.00032 -0.00094 -0.00061 2.18246 D5 -2.03832 0.00159 0.00029 -0.00089 -0.00061 -2.03893 D6 -3.09044 -0.00159 -0.00012 -0.00094 -0.00106 -3.09150 D7 -0.97721 -0.00158 -0.00009 -0.00089 -0.00097 -0.97819 D8 1.08457 -0.00158 -0.00013 -0.00085 -0.00097 1.08360 Item Value Threshold Converged? Maximum Force 0.000131 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.001286 0.001800 YES RMS Displacement 0.000576 0.001200 YES Predicted change in Energy=-9.591584D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2018 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3805 -DE/DX = 0.0001 ! ! R3 R(2,5) 1.5153 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9709 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0972 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.7547 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 124.8651 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 114.3715 -DE/DX = 0.0 ! ! A4 A(2,3,4) 109.9532 -DE/DX = 0.0001 ! ! A5 A(2,5,6) 109.9553 -DE/DX = 0.0 ! ! A6 A(2,5,7) 111.0356 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.6061 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.2922 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.7997 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.1046 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -126.0001 -DE/DX = -0.008 ! ! D2 D(5,2,3,4) 55.0227 -DE/DX = -0.0049 ! ! D3 D(1,2,5,6) 4.002 -DE/DX = 0.0016 ! ! D4 D(1,2,5,7) 125.0811 -DE/DX = 0.0016 ! ! D5 D(1,2,5,8) -116.7872 -DE/DX = 0.0016 ! ! D6 D(3,2,5,6) -177.0693 -DE/DX = -0.0016 ! ! D7 D(3,2,5,7) -55.9902 -DE/DX = -0.0016 ! ! D8 D(3,2,5,8) 62.1415 -DE/DX = -0.0016 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01519055 RMS(Int)= 0.01297795 Iteration 2 RMS(Cart)= 0.00035230 RMS(Int)= 0.01297199 Iteration 3 RMS(Cart)= 0.00000314 RMS(Int)= 0.01297199 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.01297199 Iteration 1 RMS(Cart)= 0.00579708 RMS(Int)= 0.00497556 Iteration 2 RMS(Cart)= 0.00221966 RMS(Int)= 0.00553232 Iteration 3 RMS(Cart)= 0.00085065 RMS(Int)= 0.00599644 Iteration 4 RMS(Cart)= 0.00032612 RMS(Int)= 0.00620213 Iteration 5 RMS(Cart)= 0.00012505 RMS(Int)= 0.00628456 Iteration 6 RMS(Cart)= 0.00004795 RMS(Int)= 0.00631668 Iteration 7 RMS(Cart)= 0.00001839 RMS(Int)= 0.00632906 Iteration 8 RMS(Cart)= 0.00000705 RMS(Int)= 0.00633382 Iteration 9 RMS(Cart)= 0.00000270 RMS(Int)= 0.00633565 Iteration 10 RMS(Cart)= 0.00000104 RMS(Int)= 0.00633635 Iteration 11 RMS(Cart)= 0.00000040 RMS(Int)= 0.00633662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.216987 -0.287859 -0.153083 2 6 0 -0.023152 -0.012975 1.000679 3 8 0 1.258279 0.191629 1.471877 4 1 0 1.459017 -0.446834 2.175476 5 6 0 -1.104033 0.111330 2.055298 6 1 0 -2.075373 -0.133288 1.623648 7 1 0 -0.905417 -0.556295 2.902981 8 1 0 -1.119302 1.134292 2.447309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201790 0.000000 3 O 2.246512 1.380564 0.000000 4 H 2.873404 1.940414 0.971073 0.000000 5 C 2.413120 1.515249 2.434614 2.625874 0.000000 6 H 2.575706 2.148063 3.352886 3.590925 1.090716 7 H 3.144125 2.166182 2.699820 2.476246 1.097150 8 H 3.098180 2.147209 2.737330 3.036706 1.095607 6 7 8 6 H 0.000000 7 H 1.784496 0.000000 8 H 1.788644 1.763936 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8019384 9.4536249 5.2668091 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1063516181 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.011209 -0.002858 0.012035 Rot= 0.999993 0.002495 0.002052 -0.002007 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.061840039 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001247014 0.008148913 -0.001988634 2 6 -0.000126461 -0.013999215 0.003907112 3 8 0.004042461 -0.000880827 -0.005740533 4 1 -0.002609137 0.004683368 0.004539239 5 6 -0.000226738 0.001866639 -0.000713110 6 1 -0.000080572 0.000141210 -0.000056111 7 1 0.000395843 0.000078095 -0.000267326 8 1 -0.000148382 -0.000038184 0.000319363 ------------------------------------------------------------------- Cartesian Forces: Max 0.013999215 RMS 0.004015724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008519028 RMS 0.002282999 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 41 out of 61 All 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 0.03557 0.05946 0.06871 0.12997 Eigenvalues --- 0.13752 0.14458 0.15291 0.21406 0.25472 Eigenvalues --- 0.33773 0.34112 0.35016 0.35439 0.39909 Eigenvalues --- 0.54362 0.969221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.25341127D-04 EMin= 1.01975369D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01146015 RMS(Int)= 0.00023941 Iteration 2 RMS(Cart)= 0.00020471 RMS(Int)= 0.00012126 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00012126 Iteration 1 RMS(Cart)= 0.00000279 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000107 RMS(Int)= 0.00000266 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000288 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27105 0.00025 0.00000 -0.00054 -0.00054 2.27051 R2 2.60889 0.00148 0.00000 0.00529 0.00529 2.61418 R3 2.86340 -0.00029 0.00000 -0.00167 -0.00167 2.86174 R4 1.83506 -0.00033 0.00000 -0.00042 -0.00042 1.83464 R5 2.06115 0.00006 0.00000 0.00015 0.00015 2.06131 R6 2.07331 -0.00018 0.00000 -0.00037 -0.00037 2.07295 R7 2.07040 0.00008 0.00000 0.00002 0.00002 2.07042 A1 2.10746 0.00082 0.00000 0.00298 0.00263 2.11010 A2 2.17962 -0.00028 0.00000 0.00098 0.00063 2.18025 A3 1.99589 -0.00044 0.00000 -0.00301 -0.00336 1.99253 A4 1.91955 -0.00013 0.00000 -0.00014 -0.00014 1.91941 A5 1.91922 0.00010 0.00000 0.00229 0.00229 1.92151 A6 1.93767 -0.00075 0.00000 -0.00119 -0.00120 1.93647 A7 1.91301 0.00055 0.00000 -0.00239 -0.00239 1.91062 A8 1.90764 0.00031 0.00000 0.00244 0.00244 1.91008 A9 1.91621 -0.00016 0.00000 0.00061 0.00062 1.91683 A10 1.86945 -0.00005 0.00000 -0.00184 -0.00185 1.86761 D1 -2.09440 -0.00852 0.00000 0.00000 -0.00000 -2.09440 D2 1.02582 -0.00358 0.00000 0.04685 0.04688 1.07270 D3 0.04843 0.00263 0.00000 0.03047 0.03045 0.07888 D4 2.16174 0.00259 0.00000 0.03428 0.03426 2.19600 D5 -2.05966 0.00242 0.00000 0.02978 0.02977 -2.02989 D6 -3.07077 -0.00256 0.00000 -0.01864 -0.01863 -3.08940 D7 -0.95746 -0.00260 0.00000 -0.01483 -0.01482 -0.97228 D8 1.10433 -0.00277 0.00000 -0.01933 -0.01931 1.08502 Item Value Threshold Converged? Maximum Force 0.001718 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.027994 0.001800 NO RMS Displacement 0.011460 0.001200 NO Predicted change in Energy=-1.131907D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.217103 -0.278606 -0.153671 2 6 0 -0.024160 -0.026882 1.005216 3 8 0 1.255561 0.198712 1.479684 4 1 0 1.473831 -0.451313 2.166977 5 6 0 -1.107330 0.108840 2.054802 6 1 0 -2.079518 -0.133481 1.623562 7 1 0 -0.911563 -0.551966 2.908222 8 1 0 -1.116687 1.134695 2.439394 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201504 0.000000 3 O 2.250427 1.383365 0.000000 4 H 2.876542 1.942629 0.970848 0.000000 5 C 2.412462 1.514367 2.433535 2.643624 0.000000 6 H 2.578412 2.149002 3.354669 3.608685 1.090796 7 H 3.151538 2.164400 2.701974 2.499936 1.096957 8 H 3.087176 2.144701 2.724825 3.049658 1.095617 6 7 8 6 H 0.000000 7 H 1.785944 0.000000 8 H 1.789104 1.762584 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7693254 9.4642322 5.2627261 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0562695636 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000972 0.008061 0.004314 Rot= 0.999998 -0.001343 0.000766 -0.000885 Ang= -0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.061953715 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000518727 0.005829349 -0.001229925 2 6 0.000101129 -0.007466890 0.002827169 3 8 0.002808921 -0.002548025 -0.006341410 4 1 -0.002431978 0.004153280 0.004713860 5 6 0.000036484 0.000007915 0.000055519 6 1 0.000005271 0.000014937 -0.000006308 7 1 0.000008922 -0.000006228 -0.000013086 8 1 -0.000010022 0.000015663 -0.000005819 ------------------------------------------------------------------- Cartesian Forces: Max 0.007466890 RMS 0.002883190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007172889 RMS 0.001827096 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 41 out of 61 All 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-04 DEPred=-1.13D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 7.87D-02 DXNew= 4.6470D-01 2.3617D-01 Trust test= 1.00D+00 RLast= 7.87D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00102 0.03534 0.05955 0.06860 0.12984 Eigenvalues --- 0.13770 0.14487 0.15276 0.21396 0.25468 Eigenvalues --- 0.33765 0.34111 0.34990 0.35415 0.39801 Eigenvalues --- 0.54367 0.968951000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.89141182D-07 EMin= 1.02207442D-03 Quartic linear search produced a step of 0.01094. Iteration 1 RMS(Cart)= 0.00090537 RMS(Int)= 0.00000141 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000134 Iteration 1 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27051 0.00005 -0.00001 0.00001 0.00001 2.27052 R2 2.61418 0.00005 0.00006 0.00010 0.00016 2.61434 R3 2.86174 -0.00001 -0.00002 -0.00007 -0.00009 2.86165 R4 1.83464 0.00001 -0.00000 -0.00001 -0.00002 1.83462 R5 2.06131 -0.00001 0.00000 0.00001 0.00001 2.06132 R6 2.07295 -0.00000 -0.00000 -0.00001 -0.00002 2.07293 R7 2.07042 0.00001 0.00000 0.00001 0.00001 2.07043 A1 2.11010 -0.00003 0.00003 -0.00036 -0.00034 2.10976 A2 2.18025 0.00002 0.00001 0.00061 0.00061 2.18086 A3 1.99253 -0.00006 -0.00004 -0.00025 -0.00029 1.99224 A4 1.91941 0.00008 -0.00000 0.00062 0.00062 1.92004 A5 1.92151 -0.00001 0.00003 0.00004 0.00006 1.92158 A6 1.93647 -0.00002 -0.00001 -0.00022 -0.00024 1.93623 A7 1.91062 0.00000 -0.00003 0.00010 0.00007 1.91069 A8 1.91008 0.00001 0.00003 0.00001 0.00003 1.91011 A9 1.91683 -0.00001 0.00001 -0.00010 -0.00010 1.91673 A10 1.86761 0.00001 -0.00002 0.00019 0.00017 1.86777 D1 -2.09440 -0.00717 -0.00000 0.00000 0.00000 -2.09440 D2 1.07270 -0.00444 0.00051 -0.00008 0.00043 1.07313 D3 0.07888 0.00142 0.00033 -0.00158 -0.00124 0.07764 D4 2.19600 0.00142 0.00037 -0.00169 -0.00131 2.19468 D5 -2.02989 0.00143 0.00033 -0.00153 -0.00121 -2.03110 D6 -3.08940 -0.00144 -0.00020 -0.00151 -0.00171 -3.09111 D7 -0.97228 -0.00143 -0.00016 -0.00162 -0.00178 -0.97407 D8 1.08502 -0.00142 -0.00021 -0.00147 -0.00168 1.08334 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002021 0.001800 NO RMS Displacement 0.000905 0.001200 YES Predicted change in Energy=-1.019839D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.216841 -0.279412 -0.153752 2 6 0 -0.024446 -0.027315 1.005149 3 8 0 1.255230 0.199066 1.479610 4 1 0 1.474361 -0.450412 2.167135 5 6 0 -1.107422 0.108801 2.054813 6 1 0 -2.079876 -0.132411 1.623535 7 1 0 -0.912037 -0.552772 2.907714 8 1 0 -1.115936 1.134455 2.439981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201507 0.000000 3 O 2.250290 1.383449 0.000000 4 H 2.876789 1.943101 0.970840 0.000000 5 C 2.412799 1.514318 2.433337 2.644038 0.000000 6 H 2.579003 2.149009 3.354627 3.609602 1.090802 7 H 3.151285 2.164180 2.702182 2.500765 1.096948 8 H 3.087854 2.144715 2.723911 3.048915 1.095625 6 7 8 6 H 0.000000 7 H 1.785964 0.000000 8 H 1.789054 1.762692 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7692636 9.4640346 5.2626429 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0550118970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000057 -0.001034 -0.000080 Rot= 1.000000 0.000160 0.000019 -0.000098 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.061953814 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000599323 0.005807013 -0.001178781 2 6 0.000254908 -0.007402477 0.002825027 3 8 0.002822314 -0.002535008 -0.006349318 4 1 -0.002474609 0.004134433 0.004705153 5 6 -0.000011934 -0.000000758 0.000007577 6 1 0.000004045 -0.000002171 -0.000000596 7 1 -0.000000251 -0.000002505 -0.000003015 8 1 0.000004850 0.000001473 -0.000006046 ------------------------------------------------------------------- Cartesian Forces: Max 0.007402477 RMS 0.002874993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007157978 RMS 0.001823093 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 41 out of 61 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= -9.89D-08 DEPred=-1.02D-07 R= 9.69D-01 Trust test= 9.69D-01 RLast= 3.87D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00104 0.03518 0.05928 0.06864 0.12906 Eigenvalues --- 0.14247 0.14364 0.15617 0.21364 0.25111 Eigenvalues --- 0.33728 0.34133 0.34985 0.35273 0.39981 Eigenvalues --- 0.54299 0.960401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-8.53146889D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.99651 0.00349 Iteration 1 RMS(Cart)= 0.00002397 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Iteration 1 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27052 0.00001 -0.00000 0.00001 0.00001 2.27053 R2 2.61434 0.00002 -0.00000 0.00005 0.00005 2.61439 R3 2.86165 0.00000 0.00000 -0.00000 -0.00000 2.86165 R4 1.83462 0.00001 0.00000 0.00002 0.00002 1.83464 R5 2.06132 -0.00000 -0.00000 -0.00001 -0.00001 2.06131 R6 2.07293 -0.00000 0.00000 -0.00000 -0.00000 2.07293 R7 2.07043 -0.00000 -0.00000 -0.00000 -0.00000 2.07043 A1 2.10976 0.00005 0.00000 -0.00001 -0.00001 2.10975 A2 2.18086 -0.00010 -0.00000 -0.00001 -0.00001 2.18085 A3 1.99224 -0.00001 0.00000 0.00002 0.00002 1.99226 A4 1.92004 -0.00000 -0.00000 -0.00003 -0.00004 1.92000 A5 1.92158 -0.00000 -0.00000 -0.00002 -0.00003 1.92155 A6 1.93623 -0.00000 0.00000 -0.00001 -0.00001 1.93622 A7 1.91069 -0.00001 -0.00000 -0.00005 -0.00005 1.91063 A8 1.91011 0.00000 -0.00000 0.00000 0.00000 1.91011 A9 1.91673 0.00001 0.00000 0.00003 0.00003 1.91677 A10 1.86777 0.00001 -0.00000 0.00005 0.00005 1.86783 D1 -2.09440 -0.00716 -0.00000 0.00000 -0.00000 -2.09440 D2 1.07313 -0.00445 -0.00000 -0.00001 -0.00001 1.07312 D3 0.07764 0.00142 0.00000 -0.00000 -0.00000 0.07764 D4 2.19468 0.00141 0.00000 -0.00002 -0.00002 2.19466 D5 -2.03110 0.00142 0.00000 0.00001 0.00001 -2.03109 D6 -3.09111 -0.00142 0.00001 0.00000 0.00001 -3.09110 D7 -0.97407 -0.00142 0.00001 -0.00002 -0.00001 -0.97408 D8 1.08334 -0.00142 0.00001 0.00001 0.00002 1.08336 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-1.037342D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3834 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5143 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9708 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0969 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 120.8801 -DE/DX = 0.0 ! ! A2 A(1,2,5) 124.9542 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 114.1472 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.01 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.0982 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.9378 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.4743 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.4413 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8207 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.0156 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -120.0 -DE/DX = -0.0072 ! ! D2 D(5,2,3,4) 61.4859 -DE/DX = -0.0045 ! ! D3 D(1,2,5,6) 4.4483 -DE/DX = 0.0014 ! ! D4 D(1,2,5,7) 125.7461 -DE/DX = 0.0014 ! ! D5 D(1,2,5,8) -116.3732 -DE/DX = 0.0014 ! ! D6 D(3,2,5,6) -177.1077 -DE/DX = -0.0014 ! ! D7 D(3,2,5,7) -55.8099 -DE/DX = -0.0014 ! ! D8 D(3,2,5,8) 62.0708 -DE/DX = -0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01512444 RMS(Int)= 0.01297503 Iteration 2 RMS(Cart)= 0.00035533 RMS(Int)= 0.01296908 Iteration 3 RMS(Cart)= 0.00000327 RMS(Int)= 0.01296908 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01296908 Iteration 1 RMS(Cart)= 0.00576475 RMS(Int)= 0.00497331 Iteration 2 RMS(Cart)= 0.00220593 RMS(Int)= 0.00552980 Iteration 3 RMS(Cart)= 0.00084510 RMS(Int)= 0.00599357 Iteration 4 RMS(Cart)= 0.00032392 RMS(Int)= 0.00619906 Iteration 5 RMS(Cart)= 0.00012418 RMS(Int)= 0.00628141 Iteration 6 RMS(Cart)= 0.00004761 RMS(Int)= 0.00631348 Iteration 7 RMS(Cart)= 0.00001825 RMS(Int)= 0.00632584 Iteration 8 RMS(Cart)= 0.00000700 RMS(Int)= 0.00633059 Iteration 9 RMS(Cart)= 0.00000268 RMS(Int)= 0.00633242 Iteration 10 RMS(Cart)= 0.00000103 RMS(Int)= 0.00633312 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00633339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.205931 -0.289115 -0.143344 2 6 0 -0.023683 -0.010453 1.011135 3 8 0 1.253390 0.209881 1.495442 4 1 0 1.490470 -0.482148 2.133980 5 6 0 -1.112695 0.114270 2.055963 6 1 0 -2.079943 -0.141941 1.621628 7 1 0 -0.911606 -0.541561 2.911968 8 1 0 -1.136969 1.141068 2.437412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201535 0.000000 3 O 2.250385 1.383480 0.000000 4 H 2.846268 1.943177 0.971001 0.000000 5 C 2.412859 1.514321 2.433451 2.671754 0.000000 6 H 2.578509 2.148999 3.354222 3.622995 1.090806 7 H 3.145892 2.164174 2.694145 2.525621 1.096948 8 H 3.093954 2.144685 2.732807 3.103278 1.095631 6 7 8 6 H 0.000000 7 H 1.785968 0.000000 8 H 1.789082 1.762734 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7871515 9.4396744 5.2661184 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0492510759 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.61D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.012485 -0.003140 0.013254 Rot= 0.999993 0.002316 0.002240 -0.001626 Ang= 0.41 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.060714781 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001303900 0.007266562 -0.001824967 2 6 0.000148643 -0.013176647 0.003611341 3 8 0.003576920 0.000282388 -0.005154641 4 1 -0.002396457 0.003486211 0.004133155 5 6 -0.000193725 0.001915302 -0.000728127 6 1 -0.000075034 0.000168575 -0.000076983 7 1 0.000423684 0.000076590 -0.000292873 8 1 -0.000180131 -0.000018981 0.000333096 ------------------------------------------------------------------- Cartesian Forces: Max 0.013176647 RMS 0.003672173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007381470 RMS 0.002017643 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 42 out of 61 All 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 0.03522 0.05928 0.06865 0.12903 Eigenvalues --- 0.14251 0.14362 0.15612 0.21370 0.25113 Eigenvalues --- 0.33731 0.34133 0.34990 0.35276 0.40014 Eigenvalues --- 0.54299 0.960401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.45980882D-04 EMin= 1.04317848D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01216646 RMS(Int)= 0.00025877 Iteration 2 RMS(Cart)= 0.00022777 RMS(Int)= 0.00013278 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00013278 Iteration 1 RMS(Cart)= 0.00000335 RMS(Int)= 0.00000289 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000321 Iteration 3 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000348 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27057 0.00027 0.00000 -0.00034 -0.00034 2.27023 R2 2.61440 0.00133 0.00000 0.00571 0.00571 2.62011 R3 2.86165 -0.00033 0.00000 -0.00178 -0.00178 2.85987 R4 1.83493 -0.00035 0.00000 -0.00026 -0.00026 1.83467 R5 2.06132 0.00006 0.00000 0.00005 0.00005 2.06137 R6 2.07293 -0.00020 0.00000 -0.00045 -0.00045 2.07248 R7 2.07044 0.00010 0.00000 0.00004 0.00004 2.07048 A1 2.10983 0.00096 0.00000 0.00320 0.00281 2.11264 A2 2.18092 -0.00036 0.00000 0.00084 0.00046 2.18138 A3 1.99235 -0.00054 0.00000 -0.00340 -0.00378 1.98857 A4 1.91993 -0.00018 0.00000 -0.00002 -0.00002 1.91991 A5 1.92155 0.00008 0.00000 0.00187 0.00187 1.92342 A6 1.93622 -0.00080 0.00000 -0.00175 -0.00175 1.93446 A7 1.91063 0.00060 0.00000 -0.00285 -0.00285 1.90779 A8 1.91011 0.00034 0.00000 0.00265 0.00265 1.91276 A9 1.91677 -0.00018 0.00000 0.00085 0.00085 1.91762 A10 1.86783 -0.00004 0.00000 -0.00084 -0.00084 1.86699 D1 -1.98968 -0.00738 0.00000 0.00000 -0.00000 -1.98968 D2 1.13824 -0.00280 0.00000 0.04897 0.04901 1.18725 D3 0.05691 0.00243 0.00000 0.02866 0.02865 0.08555 D4 2.17393 0.00239 0.00000 0.03209 0.03207 2.20600 D5 -2.05182 0.00223 0.00000 0.02824 0.02823 -2.02359 D6 -3.07037 -0.00238 0.00000 -0.02264 -0.02262 -3.09299 D7 -0.95335 -0.00242 0.00000 -0.01921 -0.01920 -0.97254 D8 1.10409 -0.00258 0.00000 -0.02306 -0.02304 1.08105 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000747 0.000300 NO Maximum Displacement 0.031766 0.001800 NO RMS Displacement 0.012181 0.001200 NO Predicted change in Energy=-1.236333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.206555 -0.281437 -0.143469 2 6 0 -0.024969 -0.025866 1.016255 3 8 0 1.250053 0.217060 1.503788 4 1 0 1.507280 -0.483603 2.124663 5 6 0 -1.116314 0.111610 2.055671 6 1 0 -2.084632 -0.139572 1.620722 7 1 0 -0.919704 -0.539266 2.916179 8 1 0 -1.132127 1.141075 2.430377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201353 0.000000 3 O 2.254698 1.386501 0.000000 4 H 2.850005 1.945734 0.970865 0.000000 5 C 2.412129 1.513380 2.432157 2.691149 0.000000 6 H 2.580634 2.149540 3.355739 3.643370 1.090831 7 H 3.152222 2.161907 2.697169 2.553398 1.096709 8 H 3.083003 2.141796 2.717932 3.114403 1.095651 6 7 8 6 H 0.000000 7 H 1.787462 0.000000 8 H 1.789655 1.762008 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7518943 9.4519345 5.2618029 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9948645314 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000376 0.005718 0.004933 Rot= 0.999999 -0.001057 0.000767 -0.000972 Ang= -0.19 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.060837934 A.U. after 11 cycles NFock= 11 Conv=0.58D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000458328 0.004831945 -0.000886497 2 6 0.000336448 -0.006299127 0.002305894 3 8 0.002223804 -0.001598897 -0.005632106 4 1 -0.002150473 0.003006649 0.004149253 5 6 0.000144494 0.000013740 -0.000031680 6 1 -0.000034746 0.000027878 -0.000000373 7 1 -0.000006583 0.000030157 0.000029383 8 1 -0.000054616 -0.000012346 0.000066126 ------------------------------------------------------------------- Cartesian Forces: Max 0.006299127 RMS 0.002411686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005916330 RMS 0.001507986 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 42 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.23D-04 DEPred=-1.24D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 8.09D-02 DXNew= 4.6470D-01 2.4262D-01 Trust test= 9.96D-01 RLast= 8.09D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00105 0.03513 0.05933 0.06860 0.12926 Eigenvalues --- 0.14323 0.14340 0.15553 0.21364 0.25093 Eigenvalues --- 0.33716 0.34127 0.34953 0.35254 0.40100 Eigenvalues --- 0.54282 0.961001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.65935246D-07 EMin= 1.04592228D-03 Quartic linear search produced a step of 0.00317. Iteration 1 RMS(Cart)= 0.00260335 RMS(Int)= 0.00000342 Iteration 2 RMS(Cart)= 0.00000369 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27023 -0.00010 -0.00000 -0.00007 -0.00007 2.27016 R2 2.62011 -0.00021 0.00002 -0.00054 -0.00052 2.61958 R3 2.85987 0.00001 -0.00001 0.00004 0.00004 2.85991 R4 1.83467 -0.00009 -0.00000 -0.00018 -0.00018 1.83449 R5 2.06137 0.00002 0.00000 0.00007 0.00007 2.06145 R6 2.07248 0.00000 -0.00000 0.00005 0.00005 2.07253 R7 2.07048 0.00001 0.00000 -0.00001 -0.00001 2.07047 A1 2.11264 0.00002 0.00001 -0.00017 -0.00016 2.11248 A2 2.18138 0.00001 0.00000 0.00050 0.00050 2.18188 A3 1.98857 -0.00011 -0.00001 -0.00033 -0.00034 1.98823 A4 1.91991 0.00007 -0.00000 0.00070 0.00070 1.92061 A5 1.92342 0.00001 0.00001 0.00025 0.00025 1.92368 A6 1.93446 0.00002 -0.00001 -0.00021 -0.00022 1.93425 A7 1.90779 0.00011 -0.00001 0.00089 0.00088 1.90867 A8 1.91276 -0.00001 0.00001 -0.00022 -0.00022 1.91254 A9 1.91762 -0.00006 0.00000 -0.00014 -0.00014 1.91748 A10 1.86699 -0.00007 -0.00000 -0.00058 -0.00058 1.86641 D1 -1.98968 -0.00592 -0.00000 0.00000 0.00000 -1.98968 D2 1.18725 -0.00366 0.00016 -0.00021 -0.00005 1.18720 D3 0.08555 0.00117 0.00009 -0.00462 -0.00453 0.08103 D4 2.20600 0.00118 0.00010 -0.00488 -0.00478 2.20122 D5 -2.02359 0.00117 0.00009 -0.00517 -0.00508 -2.02867 D6 -3.09299 -0.00119 -0.00007 -0.00442 -0.00449 -3.09748 D7 -0.97254 -0.00118 -0.00006 -0.00468 -0.00474 -0.97728 D8 1.08105 -0.00119 -0.00007 -0.00497 -0.00504 1.07601 Item Value Threshold Converged? Maximum Force 0.000208 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.005619 0.001800 NO RMS Displacement 0.002603 0.001200 NO Predicted change in Energy=-2.808183D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.206215 -0.284268 -0.143344 2 6 0 -0.025104 -0.026669 1.015968 3 8 0 1.249427 0.218097 1.503075 4 1 0 1.507796 -0.480952 2.125141 5 6 0 -1.116276 0.111623 2.055487 6 1 0 -2.085268 -0.136599 1.620241 7 1 0 -0.921186 -0.541373 2.914768 8 1 0 -1.130142 1.140141 2.432848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201317 0.000000 3 O 2.254320 1.386223 0.000000 4 H 2.850007 1.945873 0.970768 0.000000 5 C 2.412426 1.513400 2.431676 2.691050 0.000000 6 H 2.581255 2.149768 3.355552 3.644669 1.090870 7 H 3.151085 2.161787 2.698376 2.554822 1.096736 8 H 3.085343 2.142452 2.716061 3.111485 1.095646 6 7 8 6 H 0.000000 7 H 1.787380 0.000000 8 H 1.789597 1.761646 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7535052 9.4527969 5.2623239 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0015491060 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000267 -0.003559 -0.000385 Rot= 1.000000 0.000578 -0.000026 -0.000278 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.060838211 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000552121 0.004799776 -0.000949408 2 6 0.000280802 -0.006234655 0.002394115 3 8 0.002417738 -0.001510491 -0.005627432 4 1 -0.002162345 0.002941243 0.004192262 5 6 0.000030026 0.000011319 -0.000014945 6 1 -0.000005082 0.000000111 0.000000289 7 1 0.000001686 -0.000009800 0.000006661 8 1 -0.000010704 0.000002498 -0.000001540 ------------------------------------------------------------------- Cartesian Forces: Max 0.006234655 RMS 0.002411983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005908374 RMS 0.001504579 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 42 out of 61 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= -2.77D-07 DEPred=-2.81D-07 R= 9.88D-01 Trust test= 9.88D-01 RLast= 1.18D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00117 0.03530 0.05976 0.06868 0.12915 Eigenvalues --- 0.13535 0.14339 0.15186 0.21341 0.24683 Eigenvalues --- 0.33747 0.34083 0.35091 0.35226 0.39984 Eigenvalues --- 0.54072 0.948161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.39360773D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82682 0.17318 Iteration 1 RMS(Cart)= 0.00044062 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000073 Iteration 1 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27016 -0.00003 0.00001 -0.00004 -0.00003 2.27013 R2 2.61958 -0.00002 0.00009 -0.00015 -0.00006 2.61952 R3 2.85991 -0.00002 -0.00001 -0.00003 -0.00004 2.85987 R4 1.83449 -0.00001 0.00003 -0.00005 -0.00002 1.83447 R5 2.06145 0.00000 -0.00001 0.00003 0.00002 2.06146 R6 2.07253 0.00001 -0.00001 0.00003 0.00003 2.07256 R7 2.07047 0.00000 0.00000 0.00001 0.00001 2.07048 A1 2.11248 0.00008 0.00003 0.00003 0.00006 2.11254 A2 2.18188 -0.00012 -0.00009 0.00008 -0.00000 2.18188 A3 1.98823 -0.00004 0.00006 -0.00012 -0.00006 1.98817 A4 1.92061 0.00001 -0.00012 0.00022 0.00010 1.92072 A5 1.92368 0.00000 -0.00004 0.00004 -0.00000 1.92368 A6 1.93425 -0.00000 0.00004 -0.00000 0.00003 1.93428 A7 1.90867 0.00001 -0.00015 0.00020 0.00004 1.90871 A8 1.91254 -0.00000 0.00004 -0.00004 -0.00001 1.91254 A9 1.91748 -0.00001 0.00002 -0.00014 -0.00012 1.91736 A10 1.86641 0.00000 0.00010 -0.00005 0.00005 1.86645 D1 -1.98968 -0.00591 -0.00000 0.00000 -0.00000 -1.98968 D2 1.18720 -0.00367 0.00001 0.00002 0.00003 1.18723 D3 0.08103 0.00117 0.00078 0.00003 0.00082 0.08184 D4 2.20122 0.00117 0.00083 0.00001 0.00083 2.20206 D5 -2.02867 0.00117 0.00088 0.00006 0.00094 -2.02773 D6 -3.09748 -0.00117 0.00078 0.00001 0.00078 -3.09670 D7 -0.97728 -0.00117 0.00082 -0.00002 0.00080 -0.97648 D8 1.07601 -0.00116 0.00087 0.00003 0.00091 1.07692 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000441 0.001200 YES Predicted change in Energy=-1.279029D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3862 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5134 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9708 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0909 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0967 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.0362 -DE/DX = 0.0001 ! ! A2 A(1,2,5) 125.0125 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 113.9172 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.0431 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.2186 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.8241 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.3585 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.5805 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8636 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.9372 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -114.0 -DE/DX = -0.0059 ! ! D2 D(5,2,3,4) 68.0216 -DE/DX = -0.0037 ! ! D3 D(1,2,5,6) 4.6424 -DE/DX = 0.0012 ! ! D4 D(1,2,5,7) 126.1209 -DE/DX = 0.0012 ! ! D5 D(1,2,5,8) -116.2341 -DE/DX = 0.0012 ! ! D6 D(3,2,5,6) -177.4726 -DE/DX = -0.0012 ! ! D7 D(3,2,5,7) -55.9941 -DE/DX = -0.0012 ! ! D8 D(3,2,5,8) 61.6509 -DE/DX = -0.0012 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01503493 RMS(Int)= 0.01297201 Iteration 2 RMS(Cart)= 0.00035916 RMS(Int)= 0.01296608 Iteration 3 RMS(Cart)= 0.00000340 RMS(Int)= 0.01296608 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.01296608 Iteration 1 RMS(Cart)= 0.00572253 RMS(Int)= 0.00497065 Iteration 2 RMS(Cart)= 0.00218834 RMS(Int)= 0.00552682 Iteration 3 RMS(Cart)= 0.00083807 RMS(Int)= 0.00599021 Iteration 4 RMS(Cart)= 0.00032116 RMS(Int)= 0.00619548 Iteration 5 RMS(Cart)= 0.00012310 RMS(Int)= 0.00627773 Iteration 6 RMS(Cart)= 0.00004719 RMS(Int)= 0.00630976 Iteration 7 RMS(Cart)= 0.00001809 RMS(Int)= 0.00632210 Iteration 8 RMS(Cart)= 0.00000693 RMS(Int)= 0.00632685 Iteration 9 RMS(Cart)= 0.00000266 RMS(Int)= 0.00632867 Iteration 10 RMS(Cart)= 0.00000102 RMS(Int)= 0.00632937 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00632963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.194433 -0.293561 -0.132552 2 6 0 -0.024337 -0.010516 1.022494 3 8 0 1.247509 0.226402 1.520305 4 1 0 1.524546 -0.509749 2.089513 5 6 0 -1.121799 0.116934 2.056738 6 1 0 -2.085505 -0.145646 1.618158 7 1 0 -0.921879 -0.530389 2.919215 8 1 0 -1.151069 1.146525 2.430314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201324 0.000000 3 O 2.254217 1.386196 0.000000 4 H 2.817658 1.945971 0.970909 0.000000 5 C 2.412780 1.513383 2.431741 2.719733 0.000000 6 H 2.581282 2.149765 3.355143 3.658855 1.090886 7 H 3.146196 2.161805 2.689968 2.583375 1.096751 8 H 3.091485 2.142480 2.725421 3.165170 1.095660 6 7 8 6 H 0.000000 7 H 1.787402 0.000000 8 H 1.789546 1.761702 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7753066 9.4271009 5.2651973 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9978367282 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.013850 -0.003430 0.014247 Rot= 0.999994 0.002103 0.002463 -0.001231 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059838142 A.U. after 10 cycles NFock= 10 Conv=0.59D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001316728 0.006033052 -0.001599628 2 6 0.000469280 -0.011839711 0.003136503 3 8 0.002790467 0.001328730 -0.003968796 4 1 -0.001960817 0.002249726 0.003246265 5 6 -0.000150583 0.001968469 -0.000739994 6 1 -0.000064043 0.000192463 -0.000097945 7 1 0.000441542 0.000068503 -0.000317376 8 1 -0.000209118 -0.000001233 0.000340970 ------------------------------------------------------------------- Cartesian Forces: Max 0.011839711 RMS 0.003166432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005822343 RMS 0.001663279 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00117 0.03532 0.05976 0.06868 0.12912 Eigenvalues --- 0.13536 0.14340 0.15185 0.21349 0.24681 Eigenvalues --- 0.33747 0.34083 0.35093 0.35227 0.40036 Eigenvalues --- 0.54072 0.948161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.63865695D-04 EMin= 1.17351912D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01302954 RMS(Int)= 0.00027055 Iteration 2 RMS(Cart)= 0.00024378 RMS(Int)= 0.00014086 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014086 Iteration 1 RMS(Cart)= 0.00000522 RMS(Int)= 0.00000454 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000504 Iteration 3 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27017 0.00030 0.00000 -0.00042 -0.00042 2.26975 R2 2.61953 0.00111 0.00000 0.00430 0.00430 2.62384 R3 2.85988 -0.00038 0.00000 -0.00186 -0.00186 2.85802 R4 1.83475 -0.00036 0.00000 -0.00048 -0.00048 1.83427 R5 2.06147 0.00005 0.00000 0.00015 0.00015 2.06163 R6 2.07256 -0.00021 0.00000 -0.00031 -0.00031 2.07225 R7 2.07050 0.00012 0.00000 0.00008 0.00008 2.07058 A1 2.11235 0.00110 0.00000 0.00393 0.00352 2.11587 A2 2.18247 -0.00044 0.00000 0.00045 0.00005 2.18252 A3 1.98836 -0.00064 0.00000 -0.00417 -0.00458 1.98378 A4 1.92064 -0.00024 0.00000 0.00065 0.00065 1.92129 A5 1.92368 0.00005 0.00000 0.00187 0.00187 1.92555 A6 1.93427 -0.00083 0.00000 -0.00204 -0.00204 1.93223 A7 1.90871 0.00064 0.00000 -0.00153 -0.00153 1.90718 A8 1.91254 0.00037 0.00000 0.00236 0.00236 1.91490 A9 1.91736 -0.00020 0.00000 0.00036 0.00037 1.91773 A10 1.86645 -0.00003 0.00000 -0.00113 -0.00113 1.86532 D1 -1.88496 -0.00582 0.00000 0.00000 -0.00000 -1.88496 D2 1.25232 -0.00175 0.00000 0.05032 0.05038 1.30270 D3 0.06111 0.00215 0.00000 0.02465 0.02462 0.08573 D4 2.18132 0.00210 0.00000 0.02752 0.02750 2.20882 D5 -2.04846 0.00196 0.00000 0.02399 0.02397 -2.02449 D6 -3.07597 -0.00212 0.00000 -0.02803 -0.02801 -3.10398 D7 -0.95575 -0.00217 0.00000 -0.02515 -0.02513 -0.98089 D8 1.09765 -0.00231 0.00000 -0.02869 -0.02866 1.06898 Item Value Threshold Converged? Maximum Force 0.001871 0.000450 NO RMS Force 0.000769 0.000300 NO Maximum Displacement 0.034342 0.001800 NO RMS Displacement 0.013070 0.001200 NO Predicted change in Energy=-1.326119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.195403 -0.288999 -0.132162 2 6 0 -0.025457 -0.027650 1.027777 3 8 0 1.242944 0.233688 1.528499 4 1 0 1.542719 -0.506834 2.079800 5 6 0 -1.125181 0.114306 2.056274 6 1 0 -2.090675 -0.139362 1.616184 7 1 0 -0.932232 -0.530738 2.921836 8 1 0 -1.143684 1.145589 2.425979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201101 0.000000 3 O 2.258282 1.388474 0.000000 4 H 2.821577 1.948216 0.970655 0.000000 5 C 2.411720 1.512399 2.429159 2.739353 0.000000 6 H 2.582859 2.150309 3.355573 3.681239 1.090965 7 H 3.150914 2.159351 2.693905 2.614379 1.096589 8 H 3.082428 2.140535 2.707956 3.172869 1.095704 6 7 8 6 H 0.000000 7 H 1.788824 0.000000 8 H 1.789876 1.760868 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7416649 9.4458464 5.2628831 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9648317153 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000248 0.001325 0.005065 Rot= 0.999999 -0.000464 0.000737 -0.001113 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059971472 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000381311 0.003436213 -0.000855027 2 6 0.000147058 -0.004603669 0.001899393 3 8 0.001837055 -0.000594511 -0.004313166 4 1 -0.001595418 0.001739628 0.003217549 5 6 -0.000024050 -0.000007224 0.000067549 6 1 0.000013262 0.000010102 -0.000006373 7 1 -0.000009291 0.000021350 -0.000016800 8 1 0.000012695 -0.000001889 0.000006875 ------------------------------------------------------------------- Cartesian Forces: Max 0.004603669 RMS 0.001776813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004254617 RMS 0.001083806 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 43 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.33D-04 DEPred=-1.33D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 8.24D-02 DXNew= 4.6470D-01 2.4713D-01 Trust test= 1.01D+00 RLast= 8.24D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.03499 0.05980 0.06863 0.12917 Eigenvalues --- 0.13540 0.14385 0.15183 0.21337 0.24678 Eigenvalues --- 0.33753 0.34082 0.35090 0.35231 0.39940 Eigenvalues --- 0.54076 0.947691000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.53635883D-07 EMin= 1.17435171D-03 Quartic linear search produced a step of 0.01162. Iteration 1 RMS(Cart)= 0.00241915 RMS(Int)= 0.00000332 Iteration 2 RMS(Cart)= 0.00000317 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26975 0.00013 -0.00000 0.00012 0.00011 2.26986 R2 2.62384 0.00004 0.00005 0.00007 0.00012 2.62396 R3 2.85802 0.00004 -0.00002 0.00006 0.00004 2.85806 R4 1.83427 0.00001 -0.00001 0.00001 0.00000 1.83427 R5 2.06163 -0.00001 0.00000 -0.00002 -0.00002 2.06161 R6 2.07225 -0.00003 -0.00000 -0.00004 -0.00004 2.07221 R7 2.07058 0.00000 0.00000 -0.00005 -0.00005 2.07053 A1 2.11587 -0.00002 0.00004 -0.00032 -0.00029 2.11558 A2 2.18252 -0.00002 0.00000 0.00036 0.00035 2.18287 A3 1.98378 -0.00003 -0.00005 -0.00002 -0.00008 1.98370 A4 1.92129 0.00005 0.00001 0.00041 0.00042 1.92171 A5 1.92555 -0.00001 0.00002 -0.00002 0.00000 1.92555 A6 1.93223 0.00002 -0.00002 -0.00018 -0.00020 1.93203 A7 1.90718 -0.00001 -0.00002 0.00011 0.00009 1.90727 A8 1.91490 0.00001 0.00003 -0.00014 -0.00011 1.91479 A9 1.91773 0.00001 0.00000 0.00026 0.00027 1.91799 A10 1.86532 -0.00001 -0.00001 -0.00002 -0.00004 1.86528 D1 -1.88496 -0.00425 -0.00000 0.00000 0.00000 -1.88496 D2 1.30270 -0.00262 0.00059 -0.00025 0.00033 1.30303 D3 0.08573 0.00084 0.00029 -0.00433 -0.00404 0.08169 D4 2.20882 0.00085 0.00032 -0.00464 -0.00432 2.20450 D5 -2.02449 0.00085 0.00028 -0.00471 -0.00443 -2.02892 D6 -3.10398 -0.00086 -0.00033 -0.00408 -0.00441 -3.10839 D7 -0.98089 -0.00086 -0.00029 -0.00440 -0.00469 -0.98558 D8 1.06898 -0.00086 -0.00033 -0.00447 -0.00480 1.06418 Item Value Threshold Converged? Maximum Force 0.000132 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.005073 0.001800 NO RMS Displacement 0.002419 0.001200 NO Predicted change in Energy=-1.344458D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.195315 -0.291518 -0.131931 2 6 0 -0.025719 -0.028460 1.027733 3 8 0 1.242582 0.234838 1.527858 4 1 0 1.543566 -0.504448 2.080159 5 6 0 -1.125349 0.114246 2.056256 6 1 0 -2.091288 -0.136678 1.615596 7 1 0 -0.933903 -0.532822 2.920614 8 1 0 -1.141542 1.144843 2.427901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201159 0.000000 3 O 2.258207 1.388538 0.000000 4 H 2.821771 1.948543 0.970655 0.000000 5 C 2.412005 1.512419 2.429165 2.739792 0.000000 6 H 2.583126 2.150318 3.355653 3.682830 1.090954 7 H 3.149884 2.159208 2.695581 2.616299 1.096569 8 H 3.084026 2.140601 2.705962 3.170313 1.095679 6 7 8 6 H 0.000000 7 H 1.788726 0.000000 8 H 1.790014 1.760806 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7415565 9.4448983 5.2625251 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9612918795 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.60D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000467 -0.003207 -0.000190 Rot= 1.000000 0.000529 -0.000050 -0.000275 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059971607 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000426934 0.003430941 -0.000733187 2 6 0.000227051 -0.004552426 0.001807117 3 8 0.001820358 -0.000609052 -0.004291071 4 1 -0.001619050 0.001731333 0.003203449 5 6 -0.000008862 0.000000168 0.000017325 6 1 0.000007241 -0.000002407 -0.000001184 7 1 -0.000002586 -0.000000654 0.000000263 8 1 0.000002782 0.000002097 -0.000002711 ------------------------------------------------------------------- Cartesian Forces: Max 0.004552426 RMS 0.001762010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004235394 RMS 0.001078269 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 43 out of 61 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= -1.35D-07 DEPred=-1.34D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.09D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00127 0.03447 0.05990 0.06869 0.12917 Eigenvalues --- 0.13610 0.14115 0.15203 0.20877 0.24741 Eigenvalues --- 0.33578 0.34080 0.34845 0.35160 0.39882 Eigenvalues --- 0.54068 0.931441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.10789800D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.93332 0.06668 Iteration 1 RMS(Cart)= 0.00015652 RMS(Int)= 0.00000053 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000053 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26986 0.00002 -0.00001 0.00002 0.00001 2.26988 R2 2.62396 0.00000 -0.00001 0.00002 0.00001 2.62397 R3 2.85806 0.00001 -0.00000 0.00004 0.00004 2.85809 R4 1.83427 0.00000 -0.00000 0.00000 0.00000 1.83427 R5 2.06161 -0.00001 0.00000 -0.00001 -0.00001 2.06159 R6 2.07221 0.00000 0.00000 -0.00001 -0.00001 2.07221 R7 2.07053 0.00000 0.00000 0.00000 0.00000 2.07054 A1 2.11558 0.00005 0.00002 -0.00004 -0.00002 2.11556 A2 2.18287 -0.00010 -0.00002 0.00006 0.00004 2.18291 A3 1.98370 -0.00002 0.00001 -0.00002 -0.00002 1.98368 A4 1.92171 0.00000 -0.00003 0.00006 0.00004 1.92174 A5 1.92555 -0.00001 -0.00000 -0.00005 -0.00005 1.92550 A6 1.93203 0.00001 0.00001 0.00004 0.00005 1.93208 A7 1.90727 -0.00000 -0.00001 -0.00005 -0.00005 1.90722 A8 1.91479 -0.00000 0.00001 -0.00000 0.00001 1.91479 A9 1.91799 0.00001 -0.00002 0.00003 0.00001 1.91801 A10 1.86528 0.00000 0.00000 0.00004 0.00004 1.86532 D1 -1.88496 -0.00424 -0.00000 0.00000 -0.00000 -1.88496 D2 1.30303 -0.00263 -0.00002 0.00003 0.00001 1.30305 D3 0.08169 0.00084 0.00027 0.00002 0.00029 0.08198 D4 2.20450 0.00084 0.00029 0.00001 0.00030 2.20480 D5 -2.02892 0.00084 0.00030 0.00005 0.00034 -2.02858 D6 -3.10839 -0.00084 0.00029 -0.00002 0.00027 -3.10811 D7 -0.98558 -0.00084 0.00031 -0.00003 0.00028 -0.98530 D8 1.06418 -0.00084 0.00032 0.00000 0.00032 1.06451 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000341 0.001800 YES RMS Displacement 0.000157 0.001200 YES Predicted change in Energy=-2.151893D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2012 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3885 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5124 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9707 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0966 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.2139 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.0692 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 113.6579 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1056 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.326 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.6972 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.2788 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.7091 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.8929 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.8729 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -108.0001 -DE/DX = -0.0042 ! ! D2 D(5,2,3,4) 74.6583 -DE/DX = -0.0026 ! ! D3 D(1,2,5,6) 4.6806 -DE/DX = 0.0008 ! ! D4 D(1,2,5,7) 126.3086 -DE/DX = 0.0008 ! ! D5 D(1,2,5,8) -116.2488 -DE/DX = 0.0008 ! ! D6 D(3,2,5,6) -178.0974 -DE/DX = -0.0008 ! ! D7 D(3,2,5,7) -56.4693 -DE/DX = -0.0008 ! ! D8 D(3,2,5,8) 60.9732 -DE/DX = -0.0008 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01491863 RMS(Int)= 0.01296815 Iteration 2 RMS(Cart)= 0.00036385 RMS(Int)= 0.01296223 Iteration 3 RMS(Cart)= 0.00000355 RMS(Int)= 0.01296222 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01296222 Iteration 1 RMS(Cart)= 0.00566902 RMS(Int)= 0.00496711 Iteration 2 RMS(Cart)= 0.00216618 RMS(Int)= 0.00552286 Iteration 3 RMS(Cart)= 0.00082922 RMS(Int)= 0.00598572 Iteration 4 RMS(Cart)= 0.00031767 RMS(Int)= 0.00619070 Iteration 5 RMS(Cart)= 0.00012173 RMS(Int)= 0.00627281 Iteration 6 RMS(Cart)= 0.00004665 RMS(Int)= 0.00630477 Iteration 7 RMS(Cart)= 0.00001788 RMS(Int)= 0.00631710 Iteration 8 RMS(Cart)= 0.00000685 RMS(Int)= 0.00632183 Iteration 9 RMS(Cart)= 0.00000263 RMS(Int)= 0.00632364 Iteration 10 RMS(Cart)= 0.00000101 RMS(Int)= 0.00632434 Iteration 11 RMS(Cart)= 0.00000039 RMS(Int)= 0.00632461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.182703 -0.301155 -0.120750 2 6 0 -0.025034 -0.013212 1.034708 3 8 0 1.240657 0.240937 1.546077 4 1 0 1.560824 -0.529432 2.042553 5 6 0 -1.131181 0.119338 2.057621 6 1 0 -2.091916 -0.144475 1.613130 7 1 0 -0.936134 -0.522799 2.924844 8 1 0 -1.161479 1.150797 2.426001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201188 0.000000 3 O 2.257904 1.388548 0.000000 4 H 2.787808 1.948636 0.970806 0.000000 5 C 2.412825 1.512442 2.429420 2.769119 0.000000 6 H 2.583792 2.150303 3.355455 3.697986 1.090954 7 H 3.145222 2.159258 2.687510 2.648260 1.096566 8 H 3.090648 2.140589 2.715211 3.221978 1.095687 6 7 8 6 H 0.000000 7 H 1.788729 0.000000 8 H 1.790028 1.760837 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7672054 9.4168033 5.2641872 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9553833748 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.014996 -0.004626 0.015034 Rot= 0.999994 0.002035 0.002643 -0.000921 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059278392 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001267861 0.004478940 -0.001320333 2 6 0.000818296 -0.009984316 0.002471998 3 8 0.001698099 0.002072545 -0.002197796 4 1 -0.001320510 0.001129337 0.001890614 5 6 -0.000099449 0.002021515 -0.000731576 6 1 -0.000041784 0.000211021 -0.000118970 7 1 0.000448736 0.000054773 -0.000338230 8 1 -0.000235526 0.000016184 0.000344292 ------------------------------------------------------------------- Cartesian Forces: Max 0.009984316 RMS 0.002530370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003889336 RMS 0.001256054 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00127 0.03449 0.05990 0.06870 0.12916 Eigenvalues --- 0.13611 0.14118 0.15201 0.20890 0.24740 Eigenvalues --- 0.33581 0.34080 0.34852 0.35161 0.39937 Eigenvalues --- 0.54067 0.931441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.81647097D-04 EMin= 1.26853819D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01466994 RMS(Int)= 0.00029670 Iteration 2 RMS(Cart)= 0.00027463 RMS(Int)= 0.00015204 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015204 Iteration 1 RMS(Cart)= 0.00000541 RMS(Int)= 0.00000474 Iteration 2 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000527 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26992 0.00036 0.00000 -0.00001 -0.00001 2.26991 R2 2.62398 0.00082 0.00000 0.00363 0.00363 2.62760 R3 2.85810 -0.00042 0.00000 -0.00129 -0.00129 2.85681 R4 1.83456 -0.00036 0.00000 -0.00043 -0.00043 1.83413 R5 2.06160 0.00003 0.00000 -0.00006 -0.00006 2.06155 R6 2.07221 -0.00022 0.00000 -0.00042 -0.00042 2.07179 R7 2.07055 0.00014 0.00000 0.00009 0.00009 2.07064 A1 2.11505 0.00123 0.00000 0.00406 0.00362 2.11867 A2 2.18412 -0.00050 0.00000 0.00043 -0.00001 2.18412 A3 1.98399 -0.00075 0.00000 -0.00482 -0.00526 1.97873 A4 1.92166 -0.00034 0.00000 0.00107 0.00107 1.92273 A5 1.92550 0.00001 0.00000 0.00092 0.00092 1.92642 A6 1.93207 -0.00085 0.00000 -0.00170 -0.00170 1.93037 A7 1.90722 0.00067 0.00000 -0.00181 -0.00182 1.90541 A8 1.91479 0.00040 0.00000 0.00223 0.00223 1.91702 A9 1.91801 -0.00021 0.00000 0.00084 0.00084 1.91884 A10 1.86533 -0.00002 0.00000 -0.00052 -0.00053 1.86480 D1 -1.78024 -0.00389 0.00000 0.00000 -0.00000 -1.78024 D2 1.36809 -0.00048 0.00000 0.05221 0.05227 1.42036 D3 0.06125 0.00179 0.00000 0.02206 0.02204 0.08329 D4 2.18407 0.00173 0.00000 0.02436 0.02433 2.20839 D5 -2.04932 0.00161 0.00000 0.02161 0.02159 -2.02773 D6 -3.08739 -0.00177 0.00000 -0.03254 -0.03252 -3.11990 D7 -0.96457 -0.00183 0.00000 -0.03025 -0.03023 -0.99479 D8 1.08523 -0.00195 0.00000 -0.03299 -0.03296 1.05227 Item Value Threshold Converged? Maximum Force 0.001939 0.000450 NO RMS Force 0.000788 0.000300 NO Maximum Displacement 0.037192 0.001800 NO RMS Displacement 0.014727 0.001200 NO Predicted change in Energy=-1.417660D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.183996 -0.298803 -0.120126 2 6 0 -0.026215 -0.032021 1.040380 3 8 0 1.235119 0.248179 1.554116 4 1 0 1.580505 -0.522695 2.032119 5 6 0 -1.134662 0.116576 2.057572 6 1 0 -2.097156 -0.135267 1.610030 7 1 0 -0.949194 -0.525309 2.926802 8 1 0 -1.151368 1.149341 2.423293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201184 0.000000 3 O 2.261894 1.390467 0.000000 4 H 2.792087 1.950860 0.970580 0.000000 5 C 2.412194 1.511759 2.426242 2.789525 0.000000 6 H 2.584641 2.150339 3.354730 3.722023 1.090923 7 H 3.149699 2.157269 2.693283 2.683252 1.096346 8 H 3.082517 2.138699 2.694974 3.226741 1.095735 6 7 8 6 H 0.000000 7 H 1.789927 0.000000 8 H 1.790567 1.760355 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7330780 9.4371842 5.2619588 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9232949496 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001000 -0.001981 0.005333 Rot= 0.999999 -0.000057 0.000692 -0.001206 Ang= -0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059420404 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000278300 0.001820659 -0.000273925 2 6 0.000205284 -0.002492007 0.000997808 3 8 0.000916979 -0.000058366 -0.002356504 4 1 -0.000880963 0.000711986 0.001746209 5 6 0.000112955 0.000001292 -0.000143667 6 1 -0.000066964 0.000028696 0.000005854 7 1 0.000023003 0.000006760 -0.000001988 8 1 -0.000031994 -0.000019020 0.000026214 ------------------------------------------------------------------- Cartesian Forces: Max 0.002492007 RMS 0.000946180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002223094 RMS 0.000567469 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 44 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.42D-04 DEPred=-1.42D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.60D-02 DXNew= 4.6470D-01 2.5813D-01 Trust test= 1.00D+00 RLast= 8.60D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00127 0.03474 0.05990 0.06872 0.12917 Eigenvalues --- 0.13628 0.14041 0.15179 0.20876 0.24739 Eigenvalues --- 0.33552 0.34080 0.34772 0.35166 0.39834 Eigenvalues --- 0.54064 0.931931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.99635084D-07 EMin= 1.26833088D-03 Quartic linear search produced a step of 0.00853. Iteration 1 RMS(Cart)= 0.00288084 RMS(Int)= 0.00000430 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Iteration 1 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26991 -0.00010 -0.00000 -0.00009 -0.00009 2.26982 R2 2.62760 -0.00006 0.00003 -0.00017 -0.00014 2.62746 R3 2.85681 -0.00010 -0.00001 -0.00037 -0.00038 2.85643 R4 1.83413 -0.00002 -0.00000 -0.00002 -0.00002 1.83411 R5 2.06155 0.00005 -0.00000 0.00012 0.00012 2.06167 R6 2.07179 -0.00000 -0.00000 0.00009 0.00009 2.07188 R7 2.07064 -0.00001 0.00000 -0.00006 -0.00006 2.07058 A1 2.11867 0.00008 0.00003 0.00013 0.00015 2.11882 A2 2.18412 -0.00013 -0.00000 -0.00018 -0.00018 2.18393 A3 1.97873 -0.00000 -0.00004 0.00009 0.00004 1.97877 A4 1.92273 -0.00001 0.00001 -0.00007 -0.00006 1.92267 A5 1.92642 0.00006 0.00001 0.00046 0.00046 1.92688 A6 1.93037 -0.00005 -0.00001 -0.00061 -0.00062 1.92975 A7 1.90541 0.00005 -0.00002 0.00072 0.00070 1.90611 A8 1.91702 0.00000 0.00002 -0.00021 -0.00019 1.91684 A9 1.91884 -0.00005 0.00001 -0.00004 -0.00004 1.91880 A10 1.86480 -0.00002 -0.00000 -0.00033 -0.00034 1.86446 D1 -1.78024 -0.00222 -0.00000 0.00000 0.00000 -1.78024 D2 1.42036 -0.00136 0.00045 -0.00060 -0.00016 1.42020 D3 0.08329 0.00044 0.00019 -0.00542 -0.00523 0.07805 D4 2.20839 0.00045 0.00021 -0.00578 -0.00557 2.20282 D5 -2.02773 0.00043 0.00018 -0.00611 -0.00593 -2.03365 D6 -3.11990 -0.00046 -0.00028 -0.00478 -0.00505 -3.12496 D7 -0.99479 -0.00044 -0.00026 -0.00514 -0.00540 -1.00019 D8 1.05227 -0.00046 -0.00028 -0.00547 -0.00575 1.04652 Item Value Threshold Converged? Maximum Force 0.000103 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.006207 0.001800 NO RMS Displacement 0.002881 0.001200 NO Predicted change in Energy=-2.034525D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.184184 -0.302088 -0.119540 2 6 0 -0.026306 -0.032780 1.040323 3 8 0 1.234777 0.249616 1.553270 4 1 0 1.580887 -0.519983 2.032777 5 6 0 -1.134612 0.116630 2.057251 6 1 0 -2.097835 -0.132002 1.609323 7 1 0 -0.950598 -0.527781 2.924979 8 1 0 -1.149097 1.148387 2.425802 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201138 0.000000 3 O 2.261885 1.390393 0.000000 4 H 2.792029 1.950745 0.970568 0.000000 5 C 2.411857 1.511559 2.426044 2.789232 0.000000 6 H 2.584561 2.150544 3.354858 3.723284 1.090988 7 H 3.147606 2.156681 2.694772 2.684121 1.096394 8 H 3.084429 2.139011 2.692946 3.223467 1.095702 6 7 8 6 H 0.000000 7 H 1.789901 0.000000 8 H 1.790569 1.760147 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7335769 9.4390908 5.2626289 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9297183512 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.59D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000632 -0.004196 -0.000223 Rot= 1.000000 0.000709 -0.000088 -0.000323 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059420592 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000244414 0.001785244 -0.000385777 2 6 0.000149266 -0.002410940 0.000975705 3 8 0.000954411 -0.000082799 -0.002341058 4 1 -0.000861730 0.000708315 0.001748529 5 6 0.000015989 0.000005625 -0.000002300 6 1 -0.000002641 -0.000001744 0.000002208 7 1 -0.000005249 -0.000002685 0.000004102 8 1 -0.000005632 -0.000001017 -0.000001408 ------------------------------------------------------------------- Cartesian Forces: Max 0.002410940 RMS 0.000932803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002204314 RMS 0.000561036 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 44 out of 61 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= -1.88D-07 DEPred=-2.03D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 1.35D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00140 0.03458 0.06050 0.06886 0.12916 Eigenvalues --- 0.12968 0.14393 0.15157 0.20805 0.24760 Eigenvalues --- 0.33395 0.34079 0.34719 0.35137 0.39843 Eigenvalues --- 0.54020 0.931571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.11351067D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88176 0.11824 Iteration 1 RMS(Cart)= 0.00033382 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000027 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26982 0.00000 0.00001 -0.00000 0.00001 2.26983 R2 2.62746 -0.00001 0.00002 -0.00006 -0.00005 2.62741 R3 2.85643 -0.00000 0.00004 -0.00005 -0.00001 2.85643 R4 1.83411 -0.00001 0.00000 -0.00002 -0.00002 1.83409 R5 2.06167 0.00000 -0.00001 0.00002 0.00001 2.06168 R6 2.07188 0.00000 -0.00001 0.00002 0.00000 2.07189 R7 2.07058 -0.00000 0.00001 -0.00001 0.00000 2.07058 A1 2.11882 0.00003 -0.00002 0.00001 -0.00001 2.11881 A2 2.18393 -0.00007 0.00002 -0.00002 -0.00000 2.18393 A3 1.97877 -0.00001 -0.00000 0.00001 0.00001 1.97878 A4 1.92267 0.00002 0.00001 0.00012 0.00013 1.92280 A5 1.92688 0.00000 -0.00005 0.00005 -0.00000 1.92688 A6 1.92975 0.00001 0.00007 0.00002 0.00009 1.92984 A7 1.90611 0.00000 -0.00008 0.00009 0.00001 1.90612 A8 1.91684 -0.00001 0.00002 -0.00005 -0.00003 1.91681 A9 1.91880 -0.00000 0.00000 -0.00009 -0.00008 1.91872 A10 1.86446 -0.00000 0.00004 -0.00003 0.00001 1.86447 D1 -1.78024 -0.00220 -0.00000 0.00000 0.00000 -1.78024 D2 1.42020 -0.00137 0.00002 0.00002 0.00004 1.42024 D3 0.07805 0.00044 0.00062 0.00001 0.00063 0.07869 D4 2.20282 0.00043 0.00066 0.00000 0.00066 2.20348 D5 -2.03365 0.00044 0.00070 0.00003 0.00073 -2.03292 D6 -3.12496 -0.00043 0.00060 -0.00001 0.00059 -3.12437 D7 -1.00019 -0.00044 0.00064 -0.00002 0.00062 -0.99957 D8 1.04652 -0.00043 0.00068 0.00001 0.00069 1.04721 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000729 0.001800 YES RMS Displacement 0.000334 0.001200 YES Predicted change in Energy=-3.293303D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2011 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3904 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5116 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9706 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0964 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.3993 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.1302 -DE/DX = -0.0001 ! ! A3 A(3,2,5) 113.3754 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.1609 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4022 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.5667 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.2118 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.8267 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.9393 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.8258 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -102.0001 -DE/DX = -0.0022 ! ! D2 D(5,2,3,4) 81.3716 -DE/DX = -0.0014 ! ! D3 D(1,2,5,6) 4.4722 -DE/DX = 0.0004 ! ! D4 D(1,2,5,7) 126.2124 -DE/DX = 0.0004 ! ! D5 D(1,2,5,8) -116.5198 -DE/DX = 0.0004 ! ! D6 D(3,2,5,6) -179.0468 -DE/DX = -0.0004 ! ! D7 D(3,2,5,7) -57.3066 -DE/DX = -0.0004 ! ! D8 D(3,2,5,8) 59.9612 -DE/DX = -0.0004 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01477415 RMS(Int)= 0.01296316 Iteration 2 RMS(Cart)= 0.00036953 RMS(Int)= 0.01295725 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.01295725 Iteration 4 RMS(Cart)= 0.00000016 RMS(Int)= 0.01295725 Iteration 1 RMS(Cart)= 0.00560370 RMS(Int)= 0.00496250 Iteration 2 RMS(Cart)= 0.00213921 RMS(Int)= 0.00551767 Iteration 3 RMS(Cart)= 0.00081843 RMS(Int)= 0.00597983 Iteration 4 RMS(Cart)= 0.00031340 RMS(Int)= 0.00618441 Iteration 5 RMS(Cart)= 0.00012005 RMS(Int)= 0.00626633 Iteration 6 RMS(Cart)= 0.00004599 RMS(Int)= 0.00629821 Iteration 7 RMS(Cart)= 0.00001762 RMS(Int)= 0.00631049 Iteration 8 RMS(Cart)= 0.00000675 RMS(Int)= 0.00631521 Iteration 9 RMS(Cart)= 0.00000259 RMS(Int)= 0.00631702 Iteration 10 RMS(Cart)= 0.00000099 RMS(Int)= 0.00631771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.170843 -0.311553 -0.108104 2 6 0 -0.025673 -0.018356 1.047645 3 8 0 1.232907 0.253134 1.572439 4 1 0 1.598349 -0.541457 1.993570 5 6 0 -1.140617 0.121527 2.058656 6 1 0 -2.098796 -0.138968 1.606648 7 1 0 -0.953879 -0.518408 2.929115 8 1 0 -1.168416 1.154081 2.424218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201164 0.000000 3 O 2.261329 1.390374 0.000000 4 H 2.756796 1.950860 0.970707 0.000000 5 C 2.413062 1.511559 2.426385 2.818814 0.000000 6 H 2.585955 2.150551 3.354871 3.739062 1.090998 7 H 3.143348 2.156745 2.686611 2.718390 1.096397 8 H 3.091260 2.139024 2.702514 3.273422 1.095708 6 7 8 6 H 0.000000 7 H 1.789897 0.000000 8 H 1.790532 1.760162 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7633048 9.4096407 5.2632452 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9245950402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.016145 -0.005188 0.015683 Rot= 0.999994 0.001847 0.002815 -0.000540 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059089481 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001159085 0.002673581 -0.000979150 2 6 0.001175083 -0.007654099 0.001638736 3 8 0.000362061 0.002346771 0.000071154 4 1 -0.000513283 0.000275187 0.000137849 5 6 -0.000031202 0.002064716 -0.000720138 6 1 -0.000017588 0.000224658 -0.000137009 7 1 0.000445907 0.000038622 -0.000354548 8 1 -0.000261893 0.000030564 0.000343106 ------------------------------------------------------------------- Cartesian Forces: Max 0.007654099 RMS 0.001864905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664476 RMS 0.000898512 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00140 0.03459 0.06050 0.06887 0.12918 Eigenvalues --- 0.12967 0.14395 0.15156 0.20813 0.24761 Eigenvalues --- 0.33396 0.34079 0.34722 0.35140 0.39903 Eigenvalues --- 0.54020 0.931581000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.95454323D-04 EMin= 1.40054408D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01614193 RMS(Int)= 0.00031337 Iteration 2 RMS(Cart)= 0.00029366 RMS(Int)= 0.00015877 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015877 Iteration 1 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000761 Iteration 2 RMS(Cart)= 0.00000328 RMS(Int)= 0.00000846 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00000916 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26987 0.00043 0.00000 0.00010 0.00010 2.26997 R2 2.62743 0.00045 0.00000 0.00196 0.00196 2.62939 R3 2.85643 -0.00046 0.00000 -0.00175 -0.00175 2.85469 R4 1.83437 -0.00036 0.00000 -0.00054 -0.00054 1.83383 R5 2.06169 0.00002 0.00000 0.00015 0.00015 2.06183 R6 2.07189 -0.00023 0.00000 -0.00026 -0.00026 2.07163 R7 2.07059 0.00015 0.00000 0.00004 0.00004 2.07063 A1 2.11793 0.00135 0.00000 0.00467 0.00421 2.12214 A2 2.18586 -0.00054 0.00000 -0.00060 -0.00104 2.18481 A3 1.97922 -0.00086 0.00000 -0.00505 -0.00551 1.97372 A4 1.92271 -0.00046 0.00000 0.00152 0.00152 1.92424 A5 1.92688 -0.00003 0.00000 0.00114 0.00114 1.92802 A6 1.92984 -0.00085 0.00000 -0.00170 -0.00170 1.92814 A7 1.90612 0.00071 0.00000 -0.00056 -0.00057 1.90555 A8 1.91681 0.00041 0.00000 0.00163 0.00163 1.91844 A9 1.91872 -0.00022 0.00000 0.00009 0.00009 1.91881 A10 1.86447 -0.00001 0.00000 -0.00067 -0.00067 1.86380 D1 -1.67552 -0.00166 0.00000 0.00000 0.00000 -1.67552 D2 1.48522 0.00096 0.00000 0.05314 0.05323 1.53845 D3 0.05796 0.00136 0.00000 0.01911 0.01907 0.07703 D4 2.18276 0.00128 0.00000 0.02079 0.02075 2.20351 D5 -2.05365 0.00120 0.00000 0.01864 0.01860 -2.03505 D6 -3.10365 -0.00136 0.00000 -0.03639 -0.03635 -3.14000 D7 -0.97885 -0.00144 0.00000 -0.03471 -0.03467 -1.01352 D8 1.06793 -0.00152 0.00000 -0.03686 -0.03682 1.03111 Item Value Threshold Converged? Maximum Force 0.001995 0.000450 NO RMS Force 0.000809 0.000300 NO Maximum Displacement 0.038617 0.001800 NO RMS Displacement 0.016209 0.001200 NO Predicted change in Energy=-1.489010D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.172778 -0.311731 -0.106768 2 6 0 -0.026489 -0.038512 1.053782 3 8 0 1.226526 0.259976 1.579980 4 1 0 1.618784 -0.530982 1.982766 5 6 0 -1.143619 0.118872 2.058405 6 1 0 -2.104028 -0.126702 1.602606 7 1 0 -0.968838 -0.522819 2.929883 8 1 0 -1.156524 1.151897 2.423531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201218 0.000000 3 O 2.264954 1.391411 0.000000 4 H 2.761144 1.952552 0.970421 0.000000 5 C 2.411623 1.510635 2.422063 2.838820 0.000000 6 H 2.585715 2.150618 3.353002 3.763946 1.091075 7 H 3.146350 2.154606 2.693442 2.755518 1.096261 8 H 3.084214 2.137818 2.680677 3.275468 1.095730 6 7 8 6 H 0.000000 7 H 1.790874 0.000000 8 H 1.790669 1.759629 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7329647 9.4367515 5.2635879 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9182967392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001736 -0.005820 0.005496 Rot= 0.999999 0.000432 0.000606 -0.001224 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059238367 A.U. after 11 cycles NFock= 11 Conv=0.71D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000024919 -0.000091902 -0.000070436 2 6 0.000037210 0.000060484 -0.000025573 3 8 -0.000012261 0.000099705 0.000113717 4 1 0.000023380 -0.000073052 -0.000058760 5 6 -0.000125810 -0.000029695 0.000086919 6 1 0.000046035 0.000005707 -0.000021262 7 1 0.000014394 0.000014723 -0.000025412 8 1 0.000041971 0.000014031 0.000000808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125810 RMS 0.000058446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091948 RMS 0.000040414 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 45 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.49D-04 DEPred=-1.49D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.90D-02 DXNew= 4.6470D-01 2.6697D-01 Trust test= 1.00D+00 RLast= 8.90D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00140 0.03477 0.06050 0.06887 0.12923 Eigenvalues --- 0.12964 0.14365 0.15157 0.20801 0.24742 Eigenvalues --- 0.33396 0.34076 0.34705 0.35127 0.39816 Eigenvalues --- 0.54030 0.931201000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.17103057D-07 EMin= 1.39905308D-03 Quartic linear search produced a step of 0.00633. Iteration 1 RMS(Cart)= 0.00239577 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000305 RMS(Int)= 0.00000101 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000101 Iteration 1 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26997 0.00009 0.00000 0.00006 0.00007 2.27004 R2 2.62939 0.00004 0.00001 0.00017 0.00018 2.62957 R3 2.85469 0.00005 -0.00001 0.00024 0.00023 2.85491 R4 1.83383 0.00004 -0.00000 0.00011 0.00011 1.83394 R5 2.06183 -0.00003 0.00000 -0.00011 -0.00011 2.06173 R6 2.07163 -0.00003 -0.00000 -0.00004 -0.00004 2.07159 R7 2.07063 0.00001 0.00000 -0.00002 -0.00002 2.07061 A1 2.12214 0.00005 0.00003 0.00014 0.00016 2.12230 A2 2.18481 -0.00000 -0.00001 0.00002 0.00001 2.18482 A3 1.97372 -0.00004 -0.00003 -0.00012 -0.00016 1.97355 A4 1.92424 -0.00006 0.00001 -0.00049 -0.00048 1.92375 A5 1.92802 -0.00004 0.00001 -0.00027 -0.00026 1.92776 A6 1.92814 -0.00001 -0.00001 -0.00037 -0.00038 1.92776 A7 1.90555 -0.00004 -0.00000 -0.00012 -0.00012 1.90543 A8 1.91844 0.00003 0.00001 0.00006 0.00007 1.91851 A9 1.91881 0.00004 0.00000 0.00062 0.00062 1.91943 A10 1.86380 0.00002 -0.00000 0.00010 0.00009 1.86389 D1 -1.67552 0.00008 0.00000 0.00000 0.00000 -1.67552 D2 1.53845 0.00006 0.00034 -0.00047 -0.00013 1.53832 D3 0.07703 -0.00002 0.00012 -0.00455 -0.00443 0.07260 D4 2.20351 -0.00001 0.00013 -0.00490 -0.00477 2.19873 D5 -2.03505 -0.00002 0.00012 -0.00507 -0.00495 -2.04000 D6 -3.14000 0.00000 -0.00023 -0.00405 -0.00428 3.13891 D7 -1.01352 0.00001 -0.00022 -0.00441 -0.00463 -1.01815 D8 1.03111 -0.00000 -0.00023 -0.00457 -0.00481 1.02630 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.005182 0.001800 NO RMS Displacement 0.002396 0.001200 NO Predicted change in Energy=-1.651001D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.172972 -0.314473 -0.106404 2 6 0 -0.026635 -0.039122 1.053672 3 8 0 1.226242 0.261410 1.579287 4 1 0 1.618893 -0.528805 1.983288 5 6 0 -1.143725 0.118863 2.058426 6 1 0 -2.104346 -0.124174 1.601849 7 1 0 -0.970176 -0.524917 2.928578 8 1 0 -1.154249 1.151218 2.425489 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201253 0.000000 3 O 2.265170 1.391508 0.000000 4 H 2.761075 1.952368 0.970480 0.000000 5 C 2.411770 1.510755 2.422115 2.838517 0.000000 6 H 2.585450 2.150491 3.352909 3.764536 1.091018 7 H 3.144987 2.154423 2.695023 2.756241 1.096238 8 H 3.085715 2.137827 2.678536 3.272359 1.095720 6 7 8 6 H 0.000000 7 H 1.790851 0.000000 8 H 1.791002 1.759662 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7309181 9.4370088 5.2632271 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9140966122 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000673 -0.003462 -0.000171 Rot= 1.000000 0.000598 -0.000087 -0.000302 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059238529 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000013919 -0.000074271 0.000011956 2 6 -0.000008121 0.000102952 -0.000036796 3 8 -0.000041935 -0.000006395 0.000098056 4 1 0.000035244 -0.000022269 -0.000075746 5 6 -0.000004242 0.000001851 0.000000473 6 1 0.000002632 -0.000000077 -0.000000010 7 1 0.000000748 -0.000001174 0.000003233 8 1 0.000001755 -0.000000618 -0.000001165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102952 RMS 0.000039162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000091810 RMS 0.000023451 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 45 out of 61 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= -1.62D-07 DEPred=-1.65D-07 R= 9.82D-01 Trust test= 9.82D-01 RLast= 1.14D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00147 0.03473 0.06046 0.06883 0.12639 Eigenvalues --- 0.12925 0.14364 0.15159 0.20790 0.24762 Eigenvalues --- 0.33397 0.34093 0.34753 0.35101 0.39875 Eigenvalues --- 0.54027 0.928851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-3.36078328D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.95408 0.04592 Iteration 1 RMS(Cart)= 0.00011388 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27004 0.00000 -0.00000 0.00001 0.00000 2.27004 R2 2.62957 -0.00000 -0.00001 0.00000 -0.00000 2.62956 R3 2.85491 0.00000 -0.00001 0.00002 0.00000 2.85492 R4 1.83394 0.00000 -0.00001 0.00001 0.00000 1.83394 R5 2.06173 -0.00000 0.00000 -0.00001 -0.00001 2.06172 R6 2.07159 0.00000 0.00000 0.00000 0.00001 2.07160 R7 2.07061 -0.00000 0.00000 -0.00000 -0.00000 2.07061 A1 2.12230 -0.00001 -0.00001 -0.00000 -0.00001 2.12229 A2 2.18482 0.00001 -0.00000 0.00001 0.00001 2.18483 A3 1.97355 0.00000 0.00001 -0.00001 -0.00000 1.97355 A4 1.92375 -0.00000 0.00002 -0.00004 -0.00002 1.92373 A5 1.92776 -0.00000 0.00001 -0.00002 -0.00001 1.92775 A6 1.92776 0.00000 0.00002 0.00000 0.00002 1.92778 A7 1.90543 -0.00000 0.00001 -0.00004 -0.00004 1.90539 A8 1.91851 0.00000 -0.00000 0.00002 0.00002 1.91853 A9 1.91943 0.00000 -0.00003 0.00003 0.00000 1.91943 A10 1.86389 0.00000 -0.00000 0.00001 0.00000 1.86389 D1 -1.67552 0.00009 -0.00000 0.00000 0.00000 -1.67552 D2 1.53832 0.00006 0.00001 0.00002 0.00002 1.53834 D3 0.07260 -0.00002 0.00020 0.00000 0.00021 0.07281 D4 2.19873 -0.00002 0.00022 0.00002 0.00024 2.19898 D5 -2.04000 -0.00002 0.00023 0.00001 0.00023 -2.03977 D6 3.13891 0.00002 0.00020 -0.00002 0.00018 3.13909 D7 -1.01815 0.00002 0.00021 0.00000 0.00022 -1.01793 D8 1.02630 0.00002 0.00022 -0.00001 0.00021 1.02651 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000251 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-4.557745D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2013 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3915 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5108 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9705 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0962 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.5991 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.1812 -DE/DX = 0.0 ! ! A3 A(3,2,5) 113.0763 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.2229 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4526 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.4526 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.1732 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9226 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.9753 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.793 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -96.0 -DE/DX = 0.0001 ! ! D2 D(5,2,3,4) 88.1391 -DE/DX = 0.0001 ! ! D3 D(1,2,5,6) 4.1597 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 125.9782 -DE/DX = 0.0 ! ! D5 D(1,2,5,8) -116.8837 -DE/DX = 0.0 ! ! D6 D(3,2,5,6) 179.8461 -DE/DX = 0.0 ! ! D7 D(3,2,5,7) -58.3354 -DE/DX = 0.0 ! ! D8 D(3,2,5,8) 58.8027 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01460008 RMS(Int)= 0.01295664 Iteration 2 RMS(Cart)= 0.00037625 RMS(Int)= 0.01295075 Iteration 3 RMS(Cart)= 0.00000389 RMS(Int)= 0.01295075 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01295075 Iteration 1 RMS(Cart)= 0.00552581 RMS(Int)= 0.00495627 Iteration 2 RMS(Cart)= 0.00210702 RMS(Int)= 0.00551065 Iteration 3 RMS(Cart)= 0.00080550 RMS(Int)= 0.00597182 Iteration 4 RMS(Cart)= 0.00030826 RMS(Int)= 0.00617584 Iteration 5 RMS(Cart)= 0.00011801 RMS(Int)= 0.00625749 Iteration 6 RMS(Cart)= 0.00004519 RMS(Int)= 0.00628925 Iteration 7 RMS(Cart)= 0.00001730 RMS(Int)= 0.00630148 Iteration 8 RMS(Cart)= 0.00000663 RMS(Int)= 0.00630617 Iteration 9 RMS(Cart)= 0.00000254 RMS(Int)= 0.00630797 Iteration 10 RMS(Cart)= 0.00000097 RMS(Int)= 0.00630866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.158986 -0.324220 -0.094766 2 6 0 -0.026117 -0.025628 1.061198 3 8 0 1.224434 0.262577 1.599125 4 1 0 1.636166 -0.546335 1.943008 5 6 0 -1.149872 0.123545 2.059857 6 1 0 -2.105697 -0.129871 1.598879 7 1 0 -0.974515 -0.516614 2.932321 8 1 0 -1.172381 1.156547 2.424565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201276 0.000000 3 O 2.264387 1.391512 0.000000 4 H 2.724781 1.952412 0.970627 0.000000 5 C 2.413452 1.510761 2.422588 2.867822 0.000000 6 H 2.587641 2.150492 3.353176 3.780662 1.091019 7 H 3.140917 2.154444 2.686993 2.792003 1.096242 8 H 3.093003 2.137809 2.687984 3.319584 1.095724 6 7 8 6 H 0.000000 7 H 1.790869 0.000000 8 H 1.791007 1.759669 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7641696 9.4063364 5.2626095 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9084404371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.017112 -0.006268 0.016137 Rot= 0.999994 0.001746 0.002953 -0.000217 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059306796 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000980758 0.000707665 -0.000588274 2 6 0.001497179 -0.004941390 0.000677929 3 8 -0.001096757 0.002049166 0.002672791 4 1 0.000374923 -0.000200889 -0.001883977 5 6 0.000044184 0.002091617 -0.000699529 6 1 0.000010349 0.000231728 -0.000151057 7 1 0.000435204 0.000020528 -0.000364846 8 1 -0.000284325 0.000041575 0.000336964 ------------------------------------------------------------------- Cartesian Forces: Max 0.004941390 RMS 0.001452944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002484296 RMS 0.000834006 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 46 out of 61 All 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 0.03475 0.06046 0.06883 0.12639 Eigenvalues --- 0.12925 0.14366 0.15158 0.20802 0.24765 Eigenvalues --- 0.33401 0.34093 0.34758 0.35103 0.39944 Eigenvalues --- 0.54026 0.928861000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.01822736D-04 EMin= 1.46543017D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01733536 RMS(Int)= 0.00031983 Iteration 2 RMS(Cart)= 0.00030576 RMS(Int)= 0.00015976 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015976 Iteration 1 RMS(Cart)= 0.00001000 RMS(Int)= 0.00000898 Iteration 2 RMS(Cart)= 0.00000382 RMS(Int)= 0.00000999 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00001082 Iteration 4 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27008 0.00050 0.00000 0.00037 0.00037 2.27045 R2 2.62958 0.00004 0.00000 0.00089 0.00089 2.63046 R3 2.85492 -0.00050 0.00000 -0.00141 -0.00141 2.85352 R4 1.83422 -0.00034 0.00000 -0.00033 -0.00033 1.83389 R5 2.06173 0.00000 0.00000 -0.00004 -0.00004 2.06169 R6 2.07160 -0.00023 0.00000 -0.00026 -0.00026 2.07134 R7 2.07062 0.00016 0.00000 0.00003 0.00003 2.07065 A1 2.12102 0.00144 0.00000 0.00507 0.00461 2.12563 A2 2.18752 -0.00054 0.00000 -0.00112 -0.00157 2.18595 A3 1.97414 -0.00096 0.00000 -0.00560 -0.00605 1.96808 A4 1.92365 -0.00062 0.00000 0.00014 0.00014 1.92379 A5 1.92776 -0.00008 0.00000 0.00049 0.00049 1.92825 A6 1.92778 -0.00084 0.00000 -0.00179 -0.00179 1.92599 A7 1.90540 0.00073 0.00000 -0.00068 -0.00068 1.90472 A8 1.91853 0.00041 0.00000 0.00172 0.00172 1.92025 A9 1.91943 -0.00022 0.00000 0.00058 0.00058 1.92001 A10 1.86389 0.00000 0.00000 -0.00036 -0.00036 1.86353 D1 -1.57080 0.00074 0.00000 0.00000 0.00000 -1.57080 D2 1.60323 0.00248 0.00000 0.05312 0.05323 1.65646 D3 0.05209 0.00089 0.00000 0.01568 0.01563 0.06773 D4 2.17826 0.00079 0.00000 0.01698 0.01693 2.19519 D5 -2.06049 0.00074 0.00000 0.01509 0.01505 -2.04544 D6 -3.12339 -0.00089 0.00000 -0.03969 -0.03964 3.12015 D7 -0.99722 -0.00099 0.00000 -0.03840 -0.03835 -1.03557 D8 1.04722 -0.00104 0.00000 -0.04028 -0.04023 1.00699 Item Value Threshold Converged? Maximum Force 0.002028 0.000450 NO RMS Force 0.000829 0.000300 NO Maximum Displacement 0.039778 0.001800 NO RMS Displacement 0.017417 0.001200 NO Predicted change in Energy=-1.524760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.161283 -0.326948 -0.092954 2 6 0 -0.026706 -0.046678 1.067595 3 8 0 1.217320 0.269565 1.606117 4 1 0 1.655571 -0.532629 1.931996 5 6 0 -1.152566 0.120900 2.059816 6 1 0 -2.110361 -0.115262 1.593836 7 1 0 -0.990807 -0.522720 2.932190 8 1 0 -1.158135 1.153771 2.425590 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201472 0.000000 3 O 2.267866 1.391982 0.000000 4 H 2.728312 1.952791 0.970452 0.000000 5 C 2.411975 1.510015 2.417499 2.886013 0.000000 6 H 2.586305 2.150175 3.349881 3.804049 1.091000 7 H 3.142918 2.152400 2.694811 2.829099 1.096107 8 H 3.086957 2.136671 2.663859 3.317307 1.095739 6 7 8 6 H 0.000000 7 H 1.791819 0.000000 8 H 1.791367 1.759336 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7345690 9.4381753 5.2643948 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9150826301 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.002420 -0.009436 0.005598 Rot= 0.999999 0.000936 0.000518 -0.001329 Ang= 0.20 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.059459169 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000251454 -0.002052673 0.000399305 2 6 -0.000090930 0.002885995 -0.001145158 3 8 -0.001156945 -0.000533808 0.002855936 4 1 0.001010016 -0.000311727 -0.002120075 5 6 0.000023682 0.000003732 0.000018059 6 1 -0.000004966 0.000000916 -0.000002677 7 1 -0.000022565 0.000005725 -0.000015163 8 1 -0.000009746 0.000001840 0.000009774 ------------------------------------------------------------------- Cartesian Forces: Max 0.002885995 RMS 0.001108274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002511668 RMS 0.000639363 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 46 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-04 DEPred=-1.52D-04 R= 9.99D-01 TightC=F SS= 1.41D+00 RLast= 9.12D-02 DXNew= 4.6470D-01 2.7368D-01 Trust test= 9.99D-01 RLast= 9.12D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00146 0.03489 0.06051 0.06881 0.12639 Eigenvalues --- 0.12926 0.14380 0.15159 0.20784 0.24738 Eigenvalues --- 0.33392 0.34090 0.34732 0.35099 0.39856 Eigenvalues --- 0.54027 0.928611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.45884886D-07 EMin= 1.46429086D-03 Quartic linear search produced a step of 0.00645. Iteration 1 RMS(Cart)= 0.00159743 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Iteration 1 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27045 0.00006 0.00000 0.00008 0.00008 2.27053 R2 2.63046 -0.00004 0.00001 -0.00023 -0.00023 2.63024 R3 2.85352 0.00002 -0.00001 0.00010 0.00009 2.85361 R4 1.83389 0.00000 -0.00000 -0.00001 -0.00001 1.83388 R5 2.06169 0.00001 -0.00000 0.00002 0.00002 2.06171 R6 2.07134 -0.00002 -0.00000 -0.00001 -0.00001 2.07133 R7 2.07065 0.00000 0.00000 -0.00002 -0.00002 2.07062 A1 2.12563 0.00002 0.00003 0.00022 0.00025 2.12588 A2 2.18595 0.00006 -0.00001 -0.00024 -0.00026 2.18570 A3 1.96808 -0.00000 -0.00004 0.00005 0.00000 1.96809 A4 1.92379 0.00002 0.00000 0.00017 0.00017 1.92396 A5 1.92825 -0.00001 0.00000 -0.00012 -0.00012 1.92813 A6 1.92599 0.00002 -0.00001 0.00003 0.00002 1.92601 A7 1.90472 0.00002 -0.00000 0.00034 0.00033 1.90505 A8 1.92025 -0.00001 0.00001 -0.00033 -0.00032 1.91993 A9 1.92001 -0.00001 0.00000 0.00009 0.00009 1.92010 A10 1.86353 -0.00001 -0.00000 0.00000 -0.00000 1.86353 D1 -1.57080 0.00251 0.00000 0.00000 0.00000 -1.57080 D2 1.65646 0.00156 0.00034 -0.00031 0.00003 1.65649 D3 0.06773 -0.00050 0.00010 -0.00288 -0.00278 0.06495 D4 2.19519 -0.00050 0.00011 -0.00336 -0.00325 2.19194 D5 -2.04544 -0.00049 0.00010 -0.00313 -0.00304 -2.04848 D6 3.12015 0.00049 -0.00026 -0.00253 -0.00279 3.11737 D7 -1.03557 0.00048 -0.00025 -0.00301 -0.00325 -1.03882 D8 1.00699 0.00049 -0.00026 -0.00278 -0.00304 1.00394 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003442 0.001800 NO RMS Displacement 0.001597 0.001200 NO Predicted change in Energy=-9.014507D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.161557 -0.328770 -0.092642 2 6 0 -0.026663 -0.047124 1.067581 3 8 0 1.217160 0.270353 1.605532 4 1 0 1.656027 -0.531154 1.932259 5 6 0 -1.152514 0.120960 2.059799 6 1 0 -2.110483 -0.113538 1.593309 7 1 0 -0.992005 -0.524054 2.931369 8 1 0 -1.156933 1.153326 2.426977 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201515 0.000000 3 O 2.267951 1.391861 0.000000 4 H 2.728515 1.952792 0.970447 0.000000 5 C 2.411899 1.510063 2.417443 2.886073 0.000000 6 H 2.585937 2.150142 3.349736 3.804719 1.091012 7 H 3.142041 2.152453 2.696171 2.830255 1.096102 8 H 3.088018 2.136948 2.662842 3.315864 1.095727 6 7 8 6 H 0.000000 7 H 1.791625 0.000000 8 H 1.791425 1.759322 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7339842 9.4386731 5.2643939 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9152187501 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.58D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000530 -0.002406 -0.000134 Rot= 1.000000 0.000402 -0.000081 -0.000167 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059459262 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000309765 -0.002042379 0.000456484 2 6 -0.000216431 0.002895513 -0.001184550 3 8 -0.001100687 -0.000534999 0.002856057 4 1 0.001010316 -0.000318970 -0.002125637 5 6 -0.000004181 0.000002060 0.000001821 6 1 0.000000655 0.000000194 -0.000000326 7 1 0.000000134 -0.000002288 -0.000001978 8 1 0.000000429 0.000000868 -0.000001871 ------------------------------------------------------------------- Cartesian Forces: Max 0.002895513 RMS 0.001110655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526033 RMS 0.000642403 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 46 out of 61 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= -9.26D-08 DEPred=-9.01D-08 R= 1.03D+00 Trust test= 1.03D+00 RLast= 7.46D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00153 0.03501 0.06013 0.06855 0.12557 Eigenvalues --- 0.12936 0.14304 0.15161 0.20438 0.24219 Eigenvalues --- 0.33090 0.34109 0.34383 0.35074 0.39882 Eigenvalues --- 0.54034 0.925071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.26093267D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.05357 -0.05357 Iteration 1 RMS(Cart)= 0.00010414 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000031 Iteration 1 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27053 0.00000 0.00000 -0.00000 0.00000 2.27054 R2 2.63024 0.00001 -0.00001 0.00001 -0.00001 2.63023 R3 2.85361 0.00000 0.00000 0.00001 0.00001 2.85362 R4 1.83388 0.00000 -0.00000 0.00000 0.00000 1.83388 R5 2.06171 -0.00000 0.00000 -0.00000 0.00000 2.06171 R6 2.07133 -0.00000 -0.00000 0.00000 0.00000 2.07133 R7 2.07062 0.00000 -0.00000 -0.00000 -0.00000 2.07062 A1 2.12588 -0.00005 0.00001 0.00003 0.00005 2.12592 A2 2.18570 0.00010 -0.00001 -0.00004 -0.00005 2.18564 A3 1.96809 0.00002 0.00000 0.00000 0.00000 1.96809 A4 1.92396 0.00001 0.00001 0.00008 0.00009 1.92405 A5 1.92813 -0.00000 -0.00001 -0.00001 -0.00002 1.92811 A6 1.92601 -0.00000 0.00000 -0.00001 -0.00001 1.92601 A7 1.90505 -0.00000 0.00002 -0.00001 0.00000 1.90505 A8 1.91993 0.00000 -0.00002 -0.00000 -0.00002 1.91991 A9 1.92010 0.00000 0.00000 0.00001 0.00001 1.92012 A10 1.86353 0.00000 -0.00000 0.00003 0.00003 1.86356 D1 -1.57080 0.00253 0.00000 0.00000 0.00000 -1.57080 D2 1.65649 0.00156 0.00000 0.00004 0.00004 1.65654 D3 0.06495 -0.00050 -0.00015 0.00002 -0.00012 0.06482 D4 2.19194 -0.00050 -0.00017 0.00001 -0.00017 2.19178 D5 -2.04848 -0.00050 -0.00016 0.00003 -0.00013 -2.04861 D6 3.11737 0.00050 -0.00015 -0.00001 -0.00016 3.11720 D7 -1.03882 0.00050 -0.00017 -0.00003 -0.00021 -1.03903 D8 1.00394 0.00050 -0.00016 -0.00001 -0.00017 1.00377 Item Value Threshold Converged? Maximum Force 0.000015 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000197 0.001800 YES RMS Displacement 0.000104 0.001200 YES Predicted change in Energy=-5.085161D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2015 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3919 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5101 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9704 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0961 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 121.8038 -DE/DX = 0.0 ! ! A2 A(1,2,5) 125.2312 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 112.7631 -DE/DX = 0.0 ! ! A4 A(2,3,4) 110.2349 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4736 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.3524 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.1513 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.004 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0138 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7722 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -90.0 -DE/DX = 0.0025 ! ! D2 D(5,2,3,4) 94.9101 -DE/DX = 0.0016 ! ! D3 D(1,2,5,6) 3.7212 -DE/DX = -0.0005 ! ! D4 D(1,2,5,7) 125.5891 -DE/DX = -0.0005 ! ! D5 D(1,2,5,8) -117.3691 -DE/DX = -0.0005 ! ! D6 D(3,2,5,6) 178.612 -DE/DX = 0.0005 ! ! D7 D(3,2,5,7) -59.5201 -DE/DX = 0.0005 ! ! D8 D(3,2,5,8) 57.5217 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01439814 RMS(Int)= 0.01294894 Iteration 2 RMS(Cart)= 0.00038410 RMS(Int)= 0.01294305 Iteration 3 RMS(Cart)= 0.00000410 RMS(Int)= 0.01294305 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.01294305 Iteration 1 RMS(Cart)= 0.00543640 RMS(Int)= 0.00494864 Iteration 2 RMS(Cart)= 0.00207012 RMS(Int)= 0.00550203 Iteration 3 RMS(Cart)= 0.00079064 RMS(Int)= 0.00596197 Iteration 4 RMS(Cart)= 0.00030233 RMS(Int)= 0.00616527 Iteration 5 RMS(Cart)= 0.00011566 RMS(Int)= 0.00624657 Iteration 6 RMS(Cart)= 0.00004425 RMS(Int)= 0.00627817 Iteration 7 RMS(Cart)= 0.00001693 RMS(Int)= 0.00629033 Iteration 8 RMS(Cart)= 0.00000648 RMS(Int)= 0.00629499 Iteration 9 RMS(Cart)= 0.00000248 RMS(Int)= 0.00629678 Iteration 10 RMS(Cart)= 0.00000095 RMS(Int)= 0.00629746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.147130 -0.338773 -0.080886 2 6 0 -0.026256 -0.034581 1.075204 3 8 0 1.215471 0.269065 1.625843 4 1 0 1.673014 -0.544699 1.891348 5 6 0 -1.158713 0.125453 2.061230 6 1 0 -2.112176 -0.117936 1.590075 7 1 0 -0.997321 -0.516843 2.934643 8 1 0 -1.173856 1.158314 2.426728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201536 0.000000 3 O 2.266953 1.391866 0.000000 4 H 2.691660 1.952903 0.970592 0.000000 5 C 2.414015 1.510072 2.418045 2.914900 0.000000 6 H 2.588878 2.150140 3.350266 3.821067 1.091016 7 H 3.138145 2.152454 2.688319 2.867042 1.096103 8 H 3.095734 2.136961 2.672278 3.360291 1.095728 6 7 8 6 H 0.000000 7 H 1.791617 0.000000 8 H 1.791437 1.759344 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7704832 9.4070527 5.2625244 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9091040835 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.017908 -0.007305 0.016423 Rot= 0.999994 0.001629 0.003057 0.000121 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.059941967 A.U. after 10 cycles NFock= 10 Conv=0.37D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000749645 -0.001306555 -0.000162133 2 6 0.001759134 -0.001977387 -0.000355872 3 8 -0.002543587 0.001129519 0.005402403 4 1 0.001259849 -0.000224350 -0.004007912 5 6 0.000119179 0.002095540 -0.000670262 6 1 0.000039382 0.000232318 -0.000160321 7 1 0.000418687 0.000001098 -0.000370455 8 1 -0.000302999 0.000049817 0.000324553 ------------------------------------------------------------------- Cartesian Forces: Max 0.005402403 RMS 0.001701804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004004102 RMS 0.001161832 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 47 out of 61 All 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 0.03504 0.06013 0.06856 0.12557 Eigenvalues --- 0.12935 0.14306 0.15161 0.20460 0.24226 Eigenvalues --- 0.33103 0.34109 0.34392 0.35075 0.39938 Eigenvalues --- 0.54034 0.925071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.99436415D-04 EMin= 1.53422807D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01750694 RMS(Int)= 0.00031729 Iteration 2 RMS(Cart)= 0.00030427 RMS(Int)= 0.00015746 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00015746 Iteration 1 RMS(Cart)= 0.00001326 RMS(Int)= 0.00001210 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00001345 Iteration 3 RMS(Cart)= 0.00000192 RMS(Int)= 0.00001456 Iteration 4 RMS(Cart)= 0.00000073 RMS(Int)= 0.00001505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27057 0.00056 0.00000 0.00059 0.00059 2.27117 R2 2.63025 -0.00040 0.00000 -0.00050 -0.00050 2.62974 R3 2.85362 -0.00053 0.00000 -0.00115 -0.00115 2.85247 R4 1.83415 -0.00031 0.00000 -0.00018 -0.00018 1.83398 R5 2.06172 -0.00002 0.00000 -0.00005 -0.00005 2.06168 R6 2.07133 -0.00023 0.00000 -0.00030 -0.00030 2.07103 R7 2.07063 0.00016 0.00000 0.00002 0.00002 2.07065 A1 2.12425 0.00150 0.00000 0.00587 0.00542 2.12967 A2 2.18910 -0.00049 0.00000 -0.00234 -0.00277 2.18633 A3 1.96882 -0.00104 0.00000 -0.00584 -0.00628 1.96254 A4 1.92396 -0.00078 0.00000 0.00050 0.00050 1.92446 A5 1.92811 -0.00012 0.00000 -0.00010 -0.00010 1.92802 A6 1.92600 -0.00082 0.00000 -0.00162 -0.00163 1.92438 A7 1.90505 0.00075 0.00000 -0.00037 -0.00037 1.90468 A8 1.91991 0.00041 0.00000 0.00136 0.00136 1.92127 A9 1.92012 -0.00022 0.00000 0.00042 0.00042 1.92054 A10 1.86356 0.00001 0.00000 0.00031 0.00031 1.86387 D1 -1.46608 0.00318 0.00000 0.00000 0.00000 -1.46608 D2 1.72132 0.00400 0.00000 0.05236 0.05251 1.77383 D3 0.04412 0.00040 0.00000 0.01545 0.01539 0.05951 D4 2.17108 0.00028 0.00000 0.01601 0.01595 2.18703 D5 -2.06931 0.00027 0.00000 0.01523 0.01517 -2.05414 D6 3.13790 -0.00040 0.00000 -0.03896 -0.03890 3.09900 D7 -1.01833 -0.00052 0.00000 -0.03840 -0.03834 -1.05667 D8 1.02446 -0.00054 0.00000 -0.03918 -0.03912 0.98534 Item Value Threshold Converged? Maximum Force 0.002034 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.040004 0.001800 NO RMS Displacement 0.017588 0.001200 NO Predicted change in Energy=-1.517206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.150336 -0.342002 -0.078809 2 6 0 -0.026418 -0.055750 1.081858 3 8 0 1.208097 0.274717 1.632602 4 1 0 1.691750 -0.529400 1.880280 5 6 0 -1.160904 0.123005 2.061380 6 1 0 -2.115790 -0.103039 1.584558 7 1 0 -1.013925 -0.523121 2.934312 8 1 0 -1.159439 1.155590 2.428005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201850 0.000000 3 O 2.270376 1.391601 0.000000 4 H 2.695631 1.952927 0.970499 0.000000 5 C 2.412030 1.509462 2.412267 2.931905 0.000000 6 H 2.585904 2.149516 3.345629 3.842733 1.090992 7 H 3.139664 2.150626 2.695993 2.903739 1.095944 8 H 3.089528 2.136163 2.648364 3.356855 1.095741 6 7 8 6 H 0.000000 7 H 1.792320 0.000000 8 H 1.791691 1.759430 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7416462 9.4440082 5.2658420 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9303107860 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.003088 -0.010438 0.005721 Rot= 0.999999 0.000978 0.000419 -0.001116 Ang= 0.18 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.060093687 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000674969 -0.004002811 0.000812832 2 6 -0.000340639 0.005724038 -0.002217115 3 8 -0.002173960 -0.001586505 0.005616112 4 1 0.001838584 -0.000161360 -0.004263752 5 6 0.000032221 0.000004213 -0.000005356 6 1 0.000007190 0.000011952 -0.000002912 7 1 -0.000028933 0.000023353 0.000020379 8 1 -0.000009431 -0.000012881 0.000039812 ------------------------------------------------------------------- Cartesian Forces: Max 0.005724038 RMS 0.002191934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004936859 RMS 0.001256129 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 47 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.52D-04 DEPred=-1.52D-04 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-02 DXNew= 4.6470D-01 2.6961D-01 Trust test= 1.00D+00 RLast= 8.99D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00153 0.03520 0.06015 0.06865 0.12555 Eigenvalues --- 0.12941 0.14219 0.15174 0.20456 0.24212 Eigenvalues --- 0.33156 0.34105 0.34425 0.35076 0.39850 Eigenvalues --- 0.54014 0.924831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.14338069D-07 EMin= 1.53160099D-03 Quartic linear search produced a step of 0.00794. Iteration 1 RMS(Cart)= 0.00199827 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000126 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000126 Iteration 1 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27117 0.00010 0.00000 0.00014 0.00015 2.27131 R2 2.62974 -0.00018 -0.00000 -0.00040 -0.00040 2.62934 R3 2.85247 0.00004 -0.00001 0.00013 0.00012 2.85259 R4 1.83398 -0.00004 -0.00000 -0.00003 -0.00003 1.83395 R5 2.06168 -0.00001 -0.00000 -0.00003 -0.00003 2.06165 R6 2.07103 -0.00000 -0.00000 0.00007 0.00006 2.07110 R7 2.07065 0.00000 0.00000 -0.00003 -0.00003 2.07062 A1 2.12967 -0.00016 0.00004 0.00001 0.00005 2.12971 A2 2.18633 0.00030 -0.00002 -0.00004 -0.00006 2.18627 A3 1.96254 0.00003 -0.00005 0.00007 0.00002 1.96256 A4 1.92446 -0.00016 0.00000 -0.00078 -0.00078 1.92369 A5 1.92802 -0.00002 -0.00000 -0.00013 -0.00013 1.92788 A6 1.92438 0.00005 -0.00001 0.00016 0.00014 1.92452 A7 1.90468 0.00004 -0.00000 0.00043 0.00043 1.90511 A8 1.92127 -0.00001 0.00001 -0.00025 -0.00024 1.92104 A9 1.92054 -0.00001 0.00000 0.00014 0.00014 1.92068 A10 1.86387 -0.00005 0.00000 -0.00034 -0.00034 1.86353 D1 -1.46608 0.00494 0.00000 0.00000 0.00000 -1.46608 D2 1.77383 0.00305 0.00042 -0.00046 -0.00004 1.77379 D3 0.05951 -0.00097 0.00012 -0.00391 -0.00379 0.05573 D4 2.18703 -0.00097 0.00013 -0.00420 -0.00408 2.18295 D5 -2.05414 -0.00097 0.00012 -0.00427 -0.00415 -2.05829 D6 3.09900 0.00095 -0.00031 -0.00343 -0.00374 3.09526 D7 -1.05667 0.00096 -0.00030 -0.00373 -0.00403 -1.06070 D8 0.98534 0.00095 -0.00031 -0.00379 -0.00410 0.98124 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004607 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-2.508452D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.150268 -0.344440 -0.078399 2 6 0 -0.026294 -0.056263 1.081867 3 8 0 1.207868 0.276009 1.631773 4 1 0 1.691643 -0.527740 1.880352 5 6 0 -1.160797 0.123037 2.061369 6 1 0 -2.115836 -0.100894 1.583891 7 1 0 -1.015356 -0.524639 2.933454 8 1 0 -1.157928 1.154930 2.429879 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201928 0.000000 3 O 2.270281 1.391387 0.000000 4 H 2.694984 1.952224 0.970485 0.000000 5 C 2.412118 1.509527 2.412163 2.931330 0.000000 6 H 2.585726 2.149466 3.345349 3.842783 1.090976 7 H 3.138806 2.150813 2.697802 2.904631 1.095978 8 H 3.091108 2.136521 2.646973 3.354611 1.095724 6 7 8 6 H 0.000000 7 H 1.792187 0.000000 8 H 1.791753 1.759223 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7423495 9.4441156 5.2660560 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9325622106 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000380 -0.003214 -0.000193 Rot= 1.000000 0.000557 -0.000080 -0.000268 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.060093956 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000685643 -0.003989066 0.000927222 2 6 -0.000516856 0.005768994 -0.002346188 3 8 -0.002083547 -0.001631124 0.005660235 4 1 0.001911617 -0.000153357 -0.004240104 5 6 0.000012098 0.000006506 -0.000006835 6 1 -0.000006463 -0.000001531 0.000002917 7 1 -0.000005637 0.000002200 -0.000001085 8 1 0.000003145 -0.000002621 0.000003838 ------------------------------------------------------------------- Cartesian Forces: Max 0.005768994 RMS 0.002207866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004955040 RMS 0.001259496 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 47 out of 61 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= -2.69D-07 DEPred=-2.51D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 9.82D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00152 0.03520 0.05998 0.06867 0.12430 Eigenvalues --- 0.12954 0.13601 0.15163 0.20544 0.24832 Eigenvalues --- 0.32970 0.34101 0.34318 0.35030 0.38004 Eigenvalues --- 0.53799 0.931731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-5.91788977D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.21603 -0.21603 Iteration 1 RMS(Cart)= 0.00044540 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000061 Iteration 1 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27131 -0.00001 0.00003 -0.00003 -0.00000 2.27131 R2 2.62934 -0.00002 -0.00009 0.00008 -0.00001 2.62933 R3 2.85259 -0.00000 0.00003 -0.00005 -0.00003 2.85257 R4 1.83395 -0.00001 -0.00001 0.00000 -0.00000 1.83395 R5 2.06165 0.00000 -0.00001 0.00002 0.00001 2.06166 R6 2.07110 -0.00000 0.00001 -0.00001 0.00001 2.07110 R7 2.07062 -0.00000 -0.00001 -0.00000 -0.00001 2.07061 A1 2.12971 -0.00016 0.00001 -0.00010 -0.00009 2.12962 A2 2.18627 0.00028 -0.00001 0.00008 0.00007 2.18634 A3 1.96256 0.00006 0.00000 0.00001 0.00001 1.96258 A4 1.92369 -0.00003 -0.00017 0.00001 -0.00016 1.92353 A5 1.92788 0.00001 -0.00003 0.00008 0.00005 1.92793 A6 1.92452 0.00001 0.00003 -0.00004 -0.00001 1.92452 A7 1.90511 -0.00000 0.00009 -0.00007 0.00002 1.90513 A8 1.92104 -0.00001 -0.00005 -0.00003 -0.00008 1.92095 A9 1.92068 -0.00000 0.00003 0.00003 0.00006 1.92074 A10 1.86353 -0.00000 -0.00007 0.00003 -0.00004 1.86349 D1 -1.46608 0.00496 0.00000 0.00000 0.00000 -1.46608 D2 1.77379 0.00305 -0.00001 0.00010 0.00009 1.77389 D3 0.05573 -0.00097 -0.00082 0.00007 -0.00075 0.05498 D4 2.18295 -0.00097 -0.00088 0.00006 -0.00082 2.18213 D5 -2.05829 -0.00098 -0.00090 0.00003 -0.00087 -2.05916 D6 3.09526 0.00097 -0.00081 -0.00004 -0.00085 3.09440 D7 -1.06070 0.00097 -0.00087 -0.00006 -0.00093 -1.06163 D8 0.98124 0.00097 -0.00089 -0.00008 -0.00097 0.98027 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000961 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.146882D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2019 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3914 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5095 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9705 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.096 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.0236 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 125.2641 -DE/DX = 0.0003 ! ! A3 A(3,2,5) 112.4465 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 110.2193 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4595 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.2669 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.1547 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.0673 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0467 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7725 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -84.0001 -DE/DX = 0.005 ! ! D2 D(5,2,3,4) 101.6309 -DE/DX = 0.0031 ! ! D3 D(1,2,5,6) 3.193 -DE/DX = -0.001 ! ! D4 D(1,2,5,7) 125.074 -DE/DX = -0.001 ! ! D5 D(1,2,5,8) -117.9313 -DE/DX = -0.001 ! ! D6 D(3,2,5,6) 177.3452 -DE/DX = 0.001 ! ! D7 D(3,2,5,7) -60.7738 -DE/DX = 0.001 ! ! D8 D(3,2,5,8) 56.2208 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01416958 RMS(Int)= 0.01294030 Iteration 2 RMS(Cart)= 0.00039306 RMS(Int)= 0.01293442 Iteration 3 RMS(Cart)= 0.00000431 RMS(Int)= 0.01293442 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.01293442 Iteration 1 RMS(Cart)= 0.00533647 RMS(Int)= 0.00493986 Iteration 2 RMS(Cart)= 0.00202901 RMS(Int)= 0.00549210 Iteration 3 RMS(Cart)= 0.00077408 RMS(Int)= 0.00595059 Iteration 4 RMS(Cart)= 0.00029571 RMS(Int)= 0.00615305 Iteration 5 RMS(Cart)= 0.00011302 RMS(Int)= 0.00623394 Iteration 6 RMS(Cart)= 0.00004321 RMS(Int)= 0.00626534 Iteration 7 RMS(Cart)= 0.00001652 RMS(Int)= 0.00627742 Iteration 8 RMS(Cart)= 0.00000632 RMS(Int)= 0.00628205 Iteration 9 RMS(Cart)= 0.00000241 RMS(Int)= 0.00628382 Iteration 10 RMS(Cart)= 0.00000092 RMS(Int)= 0.00628449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.135344 -0.354907 -0.066583 2 6 0 -0.026014 -0.044714 1.089488 3 8 0 1.206305 0.272464 1.652302 4 1 0 1.707876 -0.537243 1.839146 5 6 0 -1.166968 0.127327 2.062764 6 1 0 -2.117857 -0.103829 1.580454 7 1 0 -1.021589 -0.518594 2.936163 8 1 0 -1.173375 1.159495 2.430451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.201946 0.000000 3 O 2.268960 1.391392 0.000000 4 H 2.657538 1.952165 0.970624 0.000000 5 C 2.414729 1.509516 2.412875 2.959119 0.000000 6 H 2.589620 2.149500 3.346164 3.858887 1.090984 7 H 3.135077 2.150799 2.690276 2.941730 1.095981 8 H 3.099371 2.136524 2.656166 3.395610 1.095722 6 7 8 6 H 0.000000 7 H 1.792144 0.000000 8 H 1.791795 1.759195 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7826600 9.4113895 5.2631049 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9270922715 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.018677 -0.008566 0.016532 Rot= 0.999994 0.001559 0.003143 0.000413 Ang= 0.40 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.060981035 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000472409 -0.003245230 0.000285928 2 6 0.001931421 0.001057500 -0.001388303 3 8 -0.003835224 -0.000350035 0.008013192 4 1 0.002037788 0.000199853 -0.006047768 5 6 0.000195248 0.002079144 -0.000636120 6 1 0.000063709 0.000223511 -0.000162410 7 1 0.000395058 -0.000018031 -0.000371186 8 1 -0.000315592 0.000053290 0.000306665 ------------------------------------------------------------------- Cartesian Forces: Max 0.008013192 RMS 0.002438920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005515567 RMS 0.001642419 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 48 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00152 0.03522 0.05998 0.06867 0.12432 Eigenvalues --- 0.12959 0.13597 0.15164 0.20573 0.24851 Eigenvalues --- 0.33004 0.34101 0.34331 0.35032 0.38033 Eigenvalues --- 0.53799 0.931741000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.90770017D-04 EMin= 1.52415416D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01786087 RMS(Int)= 0.00030129 Iteration 2 RMS(Cart)= 0.00029788 RMS(Int)= 0.00014823 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00014823 Iteration 1 RMS(Cart)= 0.00001047 RMS(Int)= 0.00000972 Iteration 2 RMS(Cart)= 0.00000399 RMS(Int)= 0.00001081 Iteration 3 RMS(Cart)= 0.00000152 RMS(Int)= 0.00001170 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00001210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27135 0.00061 0.00000 0.00076 0.00076 2.27211 R2 2.62935 -0.00083 0.00000 -0.00184 -0.00184 2.62751 R3 2.85257 -0.00055 0.00000 -0.00125 -0.00125 2.85132 R4 1.83421 -0.00028 0.00000 -0.00008 -0.00008 1.83413 R5 2.06166 -0.00003 0.00000 0.00001 0.00001 2.06167 R6 2.07110 -0.00023 0.00000 -0.00031 -0.00031 2.07079 R7 2.07061 0.00015 0.00000 -0.00001 -0.00001 2.07061 A1 2.12757 0.00149 0.00000 0.00500 0.00457 2.13214 A2 2.19052 -0.00040 0.00000 -0.00196 -0.00236 2.18816 A3 1.96345 -0.00109 0.00000 -0.00590 -0.00632 1.95713 A4 1.92343 -0.00098 0.00000 -0.00215 -0.00215 1.92128 A5 1.92793 -0.00016 0.00000 0.00003 0.00003 1.92796 A6 1.92451 -0.00079 0.00000 -0.00129 -0.00129 1.92322 A7 1.90513 0.00076 0.00000 -0.00003 -0.00003 1.90510 A8 1.92095 0.00040 0.00000 0.00074 0.00074 1.92170 A9 1.92074 -0.00022 0.00000 0.00046 0.00046 1.92119 A10 1.86349 0.00002 0.00000 0.00009 0.00009 1.86357 D1 -1.36136 0.00552 0.00000 0.00000 0.00000 -1.36136 D2 1.83855 0.00543 0.00000 0.05088 0.05101 1.88955 D3 0.03430 -0.00008 0.00000 0.01252 0.01246 0.04676 D4 2.16145 -0.00022 0.00000 0.01260 0.01255 2.17400 D5 -2.07984 -0.00020 0.00000 0.01195 0.01189 -2.06794 D6 3.11508 0.00008 0.00000 -0.04028 -0.04023 3.07485 D7 -1.04096 -0.00005 0.00000 -0.04020 -0.04014 -1.08110 D8 1.00094 -0.00004 0.00000 -0.04085 -0.04080 0.96014 Item Value Threshold Converged? Maximum Force 0.002012 0.000450 NO RMS Force 0.000870 0.000300 NO Maximum Displacement 0.040111 0.001800 NO RMS Displacement 0.017944 0.001200 NO Predicted change in Energy=-1.475070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.137552 -0.360217 -0.064039 2 6 0 -0.025827 -0.065940 1.096373 3 8 0 1.198606 0.278316 1.658082 4 1 0 1.723766 -0.520124 1.827569 5 6 0 -1.168556 0.124997 2.062995 6 1 0 -2.120724 -0.087797 1.574786 7 1 0 -1.038835 -0.525480 2.935271 8 1 0 -1.157846 1.156244 2.433149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202347 0.000000 3 O 2.271286 1.390419 0.000000 4 H 2.658619 1.949873 0.970581 0.000000 5 C 2.413023 1.508856 2.406432 2.972731 0.000000 6 H 2.587071 2.148942 3.340499 3.876972 1.090988 7 H 3.136157 2.149164 2.698785 2.976407 1.095815 8 H 3.094609 2.135924 2.631416 3.388307 1.095719 6 7 8 6 H 0.000000 7 H 1.792476 0.000000 8 H 1.792083 1.759115 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7622606 9.4495065 5.2687228 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9705092571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.002609 -0.013362 0.005581 Rot= 0.999998 0.001427 0.000402 -0.001225 Ang= 0.22 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.061128236 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000773641 -0.005895345 0.001239531 2 6 -0.000408993 0.008686745 -0.003471194 3 8 -0.003037386 -0.003259204 0.008386254 4 1 0.002733216 0.000461210 -0.006184281 5 6 -0.000079791 0.000014397 0.000021057 6 1 0.000046171 0.000013216 -0.000017614 7 1 -0.000010840 -0.000016046 0.000020535 8 1 -0.000016018 -0.000004972 0.000005711 ------------------------------------------------------------------- Cartesian Forces: Max 0.008686745 RMS 0.003295721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007218108 RMS 0.001836151 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 48 out of 61 All 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-04 DEPred=-1.48D-04 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 8.96D-02 DXNew= 4.6470D-01 2.6882D-01 Trust test= 9.98D-01 RLast= 8.96D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.03568 0.06001 0.06867 0.12433 Eigenvalues --- 0.12954 0.13656 0.15140 0.20515 0.24727 Eigenvalues --- 0.32894 0.34100 0.34310 0.35031 0.37954 Eigenvalues --- 0.53805 0.931131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-6.96204533D-07 EMin= 1.52323649D-03 Quartic linear search produced a step of 0.00568. Iteration 1 RMS(Cart)= 0.00120301 RMS(Int)= 0.00000118 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000084 Iteration 1 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27211 0.00017 0.00000 0.00019 0.00019 2.27230 R2 2.62751 -0.00007 -0.00001 -0.00050 -0.00051 2.62700 R3 2.85132 0.00007 -0.00001 0.00039 0.00038 2.85171 R4 1.83413 0.00002 -0.00000 0.00002 0.00002 1.83415 R5 2.06167 -0.00003 0.00000 -0.00007 -0.00007 2.06160 R6 2.07079 0.00002 -0.00000 0.00010 0.00010 2.07089 R7 2.07061 -0.00000 -0.00000 -0.00005 -0.00005 2.07056 A1 2.13214 0.00005 0.00003 0.00094 0.00096 2.13310 A2 2.18816 0.00021 -0.00001 -0.00102 -0.00104 2.18712 A3 1.95713 0.00002 -0.00004 0.00014 0.00010 1.95723 A4 1.92128 0.00003 -0.00001 0.00022 0.00021 1.92149 A5 1.92796 -0.00006 0.00000 -0.00054 -0.00054 1.92742 A6 1.92322 0.00003 -0.00001 0.00017 0.00017 1.92339 A7 1.90510 0.00003 -0.00000 0.00040 0.00040 1.90551 A8 1.92170 0.00001 0.00000 -0.00018 -0.00017 1.92152 A9 1.92119 0.00000 0.00000 0.00011 0.00011 1.92130 A10 1.86357 -0.00001 0.00000 0.00007 0.00007 1.86364 D1 -1.36136 0.00722 0.00000 0.00000 0.00000 -1.36136 D2 1.88955 0.00446 0.00029 -0.00045 -0.00016 1.88939 D3 0.04676 -0.00144 0.00007 -0.00224 -0.00217 0.04460 D4 2.17400 -0.00144 0.00007 -0.00270 -0.00263 2.17137 D5 -2.06794 -0.00142 0.00007 -0.00229 -0.00222 -2.07016 D6 3.07485 0.00142 -0.00023 -0.00162 -0.00185 3.07300 D7 -1.08110 0.00141 -0.00023 -0.00209 -0.00231 -1.08341 D8 0.96014 0.00144 -0.00023 -0.00167 -0.00190 0.95824 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000086 0.000300 YES Maximum Displacement 0.002596 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-3.794683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.138406 -0.361591 -0.063699 2 6 0 -0.025512 -0.066114 1.096400 3 8 0 1.198643 0.278874 1.657602 4 1 0 1.724182 -0.519178 1.827797 5 6 0 -1.168431 0.125112 2.063057 6 1 0 -2.120358 -0.086670 1.574023 7 1 0 -1.039817 -0.526397 2.934789 8 1 0 -1.157268 1.155963 2.434217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202448 0.000000 3 O 2.271733 1.390151 0.000000 4 H 2.659290 1.949779 0.970591 0.000000 5 C 2.412658 1.509058 2.406465 2.972821 0.000000 6 H 2.585701 2.148704 3.340117 3.877107 1.090950 7 H 3.135384 2.149500 2.700069 2.977444 1.095866 8 H 3.095260 2.136375 2.631109 3.387713 1.095691 6 7 8 6 H 0.000000 7 H 1.792376 0.000000 8 H 1.792098 1.759177 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7593801 9.4511012 5.2685290 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9687940817 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.57D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000819 -0.001822 -0.000060 Rot= 1.000000 0.000310 -0.000127 -0.000094 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.061128647 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000989558 -0.005834578 0.001366109 2 6 -0.000796564 0.008626752 -0.003503061 3 8 -0.002921687 -0.003265202 0.008328109 4 1 0.002732296 0.000462274 -0.006194589 5 6 -0.000017220 -0.000003297 0.000003568 6 1 0.000011573 0.000011614 -0.000005032 7 1 0.000007170 -0.000002242 0.000001495 8 1 -0.000005127 0.000004679 0.000003401 ------------------------------------------------------------------- Cartesian Forces: Max 0.008626752 RMS 0.003283942 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007238192 RMS 0.001839014 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 48 out of 61 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= -4.11D-07 DEPred=-3.79D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 5.66D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00150 0.03566 0.05954 0.06887 0.12201 Eigenvalues --- 0.13114 0.13313 0.15028 0.20578 0.24423 Eigenvalues --- 0.32511 0.34109 0.34259 0.34947 0.37961 Eigenvalues --- 0.53774 0.922611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.16813382D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.50153 -0.50153 Iteration 1 RMS(Cart)= 0.00066082 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000091 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27230 0.00002 0.00010 -0.00007 0.00003 2.27233 R2 2.62700 -0.00000 -0.00025 0.00019 -0.00006 2.62694 R3 2.85171 0.00001 0.00019 -0.00016 0.00004 2.85174 R4 1.83415 0.00001 0.00001 0.00001 0.00002 1.83417 R5 2.06160 -0.00001 -0.00004 0.00001 -0.00003 2.06157 R6 2.07089 0.00000 0.00005 -0.00002 0.00002 2.07091 R7 2.07056 0.00001 -0.00003 0.00003 -0.00000 2.07056 A1 2.13310 -0.00020 0.00048 -0.00041 0.00007 2.13317 A2 2.18712 0.00041 -0.00052 0.00044 -0.00008 2.18704 A3 1.95723 0.00008 0.00005 -0.00006 -0.00001 1.95723 A4 1.92149 0.00003 0.00010 0.00017 0.00028 1.92176 A5 1.92742 -0.00001 -0.00027 0.00017 -0.00010 1.92732 A6 1.92339 -0.00001 0.00008 -0.00017 -0.00008 1.92331 A7 1.90551 0.00001 0.00020 -0.00009 0.00011 1.90562 A8 1.92152 0.00001 -0.00009 0.00011 0.00002 1.92154 A9 1.92130 -0.00000 0.00006 -0.00004 0.00001 1.92132 A10 1.86364 0.00000 0.00003 0.00001 0.00004 1.86368 D1 -1.36136 0.00724 0.00000 0.00000 0.00000 -1.36136 D2 1.88939 0.00445 -0.00008 0.00020 0.00012 1.88951 D3 0.04460 -0.00143 -0.00109 -0.00002 -0.00111 0.04349 D4 2.17137 -0.00142 -0.00132 0.00012 -0.00120 2.17017 D5 -2.07016 -0.00142 -0.00111 -0.00002 -0.00113 -2.07130 D6 3.07300 0.00142 -0.00093 -0.00029 -0.00122 3.07178 D7 -1.08341 0.00142 -0.00116 -0.00015 -0.00131 -1.08472 D8 0.95824 0.00142 -0.00095 -0.00029 -0.00124 0.95700 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001439 0.001800 YES RMS Displacement 0.000661 0.001200 YES Predicted change in Energy=-3.611081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2024 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3902 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5091 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9706 -DE/DX = 0.0 ! ! R5 R(5,6) 1.091 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0959 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2177 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 125.3129 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 112.1412 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 110.0931 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.4332 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.2021 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.1774 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.095 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0826 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.7786 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -78.0 -DE/DX = 0.0072 ! ! D2 D(5,2,3,4) 108.2543 -DE/DX = 0.0045 ! ! D3 D(1,2,5,6) 2.5553 -DE/DX = -0.0014 ! ! D4 D(1,2,5,7) 124.4104 -DE/DX = -0.0014 ! ! D5 D(1,2,5,8) -118.6116 -DE/DX = -0.0014 ! ! D6 D(3,2,5,6) 176.07 -DE/DX = 0.0014 ! ! D7 D(3,2,5,7) -62.075 -DE/DX = 0.0014 ! ! D8 D(3,2,5,8) 54.903 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01391816 RMS(Int)= 0.01293173 Iteration 2 RMS(Cart)= 0.00040301 RMS(Int)= 0.01292583 Iteration 3 RMS(Cart)= 0.00000452 RMS(Int)= 0.01292583 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01292583 Iteration 1 RMS(Cart)= 0.00522873 RMS(Int)= 0.00493111 Iteration 2 RMS(Cart)= 0.00198509 RMS(Int)= 0.00548219 Iteration 3 RMS(Cart)= 0.00075646 RMS(Int)= 0.00593922 Iteration 4 RMS(Cart)= 0.00028869 RMS(Int)= 0.00614083 Iteration 5 RMS(Cart)= 0.00011024 RMS(Int)= 0.00622130 Iteration 6 RMS(Cart)= 0.00004210 RMS(Int)= 0.00625251 Iteration 7 RMS(Cart)= 0.00001608 RMS(Int)= 0.00626450 Iteration 8 RMS(Cart)= 0.00000614 RMS(Int)= 0.00626910 Iteration 9 RMS(Cart)= 0.00000235 RMS(Int)= 0.00627085 Iteration 10 RMS(Cart)= 0.00000090 RMS(Int)= 0.00627152 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.123537 -0.372354 -0.051943 2 6 0 -0.025357 -0.055527 1.103886 3 8 0 1.197243 0.272844 1.678239 4 1 0 1.739808 -0.524748 1.786865 5 6 0 -1.174506 0.129240 2.064428 6 1 0 -2.122507 -0.088225 1.570313 7 1 0 -1.046691 -0.521422 2.936926 8 1 0 -1.171419 1.160191 2.435472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.202481 0.000000 3 O 2.270302 1.390129 0.000000 4 H 2.622306 1.949984 0.970737 0.000000 5 C 2.415607 1.509080 2.407272 2.999662 0.000000 6 H 2.590043 2.148641 3.341071 3.892932 1.090938 7 H 3.131736 2.149468 2.692655 3.014503 1.095879 8 H 3.103866 2.136480 2.640331 3.425632 1.095693 6 7 8 6 H 0.000000 7 H 1.792392 0.000000 8 H 1.792097 1.759215 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8016059 9.4181399 5.2644411 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.9622749797 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.019019 -0.009571 0.016494 Rot= 0.999994 0.001433 0.003175 0.000753 Ang= 0.41 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.062387612 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000188181 -0.005003702 0.000725788 2 6 0.002023849 0.003990618 -0.002348761 3 8 -0.004859898 -0.002265297 0.010292419 4 1 0.002636488 0.001012636 -0.007830770 5 6 0.000250191 0.002031786 -0.000596924 6 1 0.000088177 0.000212874 -0.000160602 7 1 0.000373307 -0.000033624 -0.000366542 8 1 -0.000323934 0.000054708 0.000285392 ------------------------------------------------------------------- Cartesian Forces: Max 0.010292419 RMS 0.003292723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007621602 RMS 0.002124391 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.03568 0.05954 0.06888 0.12197 Eigenvalues --- 0.13111 0.13315 0.15031 0.20598 0.24429 Eigenvalues --- 0.32535 0.34109 0.34266 0.34946 0.37990 Eigenvalues --- 0.53775 0.922611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.75547929D-04 EMin= 1.50451931D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01788971 RMS(Int)= 0.00028409 Iteration 2 RMS(Cart)= 0.00028630 RMS(Int)= 0.00013631 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013631 Iteration 1 RMS(Cart)= 0.00001170 RMS(Int)= 0.00001107 Iteration 2 RMS(Cart)= 0.00000444 RMS(Int)= 0.00001230 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00001332 Iteration 4 RMS(Cart)= 0.00000064 RMS(Int)= 0.00001377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27236 0.00064 0.00000 0.00109 0.00109 2.27345 R2 2.62696 -0.00123 0.00000 -0.00337 -0.00337 2.62359 R3 2.85175 -0.00055 0.00000 -0.00083 -0.00083 2.85092 R4 1.83443 -0.00023 0.00000 0.00012 0.00012 1.83454 R5 2.06157 -0.00005 0.00000 -0.00016 -0.00016 2.06142 R6 2.07091 -0.00023 0.00000 -0.00023 -0.00023 2.07068 R7 2.07056 0.00015 0.00000 0.00001 0.00001 2.07057 A1 2.13079 0.00144 0.00000 0.00539 0.00499 2.13578 A2 2.19186 -0.00028 0.00000 -0.00271 -0.00308 2.18878 A3 1.95823 -0.00110 0.00000 -0.00590 -0.00628 1.95195 A4 1.92166 -0.00117 0.00000 -0.00219 -0.00219 1.91948 A5 1.92732 -0.00018 0.00000 -0.00085 -0.00085 1.92647 A6 1.92331 -0.00076 0.00000 -0.00127 -0.00127 1.92204 A7 1.90562 0.00075 0.00000 0.00071 0.00071 1.90633 A8 1.92154 0.00038 0.00000 0.00084 0.00084 1.92238 A9 1.92132 -0.00021 0.00000 0.00016 0.00016 1.92148 A10 1.86368 0.00003 0.00000 0.00046 0.00046 1.86414 D1 -1.25664 0.00762 0.00000 0.00000 0.00000 -1.25664 D2 1.95404 0.00667 0.00000 0.04851 0.04865 2.00270 D3 0.02283 -0.00053 0.00000 0.01002 0.00997 0.03280 D4 2.14951 -0.00068 0.00000 0.00966 0.00960 2.15911 D5 -2.09196 -0.00064 0.00000 0.00991 0.00985 -2.08211 D6 3.09244 0.00054 0.00000 -0.04014 -0.04008 3.05236 D7 -1.06407 0.00039 0.00000 -0.04050 -0.04044 -1.10451 D8 0.97765 0.00043 0.00000 -0.04026 -0.04020 0.93745 Item Value Threshold Converged? Maximum Force 0.001960 0.000450 NO RMS Force 0.000886 0.000300 NO Maximum Displacement 0.039381 0.001800 NO RMS Displacement 0.017967 0.001200 NO Predicted change in Energy=-1.401504D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.126209 -0.379137 -0.049109 2 6 0 -0.024774 -0.076366 1.110802 3 8 0 1.189473 0.278031 1.683084 4 1 0 1.754001 -0.506309 1.775658 5 6 0 -1.175530 0.127195 2.064911 6 1 0 -2.123982 -0.071548 1.564010 7 1 0 -1.063911 -0.528654 2.935595 8 1 0 -1.156035 1.156788 2.439234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203060 0.000000 3 O 2.272308 1.388345 0.000000 4 H 2.623192 1.947030 0.970799 0.000000 5 C 2.413820 1.508642 2.400371 3.011170 0.000000 6 H 2.586089 2.147578 3.333972 3.908013 1.090854 7 H 3.132108 2.148078 2.701344 3.047389 1.095759 8 H 3.100235 2.136621 2.616368 3.416801 1.095700 6 7 8 6 H 0.000000 7 H 1.792748 0.000000 8 H 1.792135 1.759425 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7835785 9.4588174 5.2713422 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0180551369 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.56D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.003201 -0.015448 0.005345 Rot= 0.999998 0.001703 0.000266 -0.001141 Ang= 0.24 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.062526928 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001139690 -0.007466368 0.001806766 2 6 -0.000770558 0.011249306 -0.004535038 3 8 -0.003522195 -0.005166205 0.010652882 4 1 0.003225703 0.001410136 -0.007902923 5 6 -0.000032269 0.000035940 -0.000034720 6 1 -0.000013895 -0.000029220 0.000008789 7 1 -0.000043073 -0.000003375 0.000004494 8 1 0.000016596 -0.000030214 -0.000000250 ------------------------------------------------------------------- Cartesian Forces: Max 0.011249306 RMS 0.004259568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009237416 RMS 0.002347222 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 49 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.39D-04 DEPred=-1.40D-04 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 8.72D-02 DXNew= 4.6470D-01 2.6169D-01 Trust test= 9.94D-01 RLast= 8.72D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.03629 0.05954 0.06890 0.12176 Eigenvalues --- 0.13127 0.13276 0.15076 0.20534 0.24381 Eigenvalues --- 0.32540 0.34113 0.34266 0.34938 0.37860 Eigenvalues --- 0.53764 0.922491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.54464577D-07 EMin= 1.50479562D-03 Quartic linear search produced a step of 0.00250. Iteration 1 RMS(Cart)= 0.00047869 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000034 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27345 0.00004 0.00000 0.00008 0.00009 2.27354 R2 2.62359 -0.00008 -0.00001 -0.00035 -0.00036 2.62323 R3 2.85092 0.00004 -0.00000 0.00025 0.00025 2.85117 R4 1.83454 -0.00002 0.00000 0.00002 0.00002 1.83456 R5 2.06142 0.00001 -0.00000 0.00002 0.00002 2.06143 R6 2.07068 0.00000 -0.00000 0.00003 0.00003 2.07071 R7 2.07057 -0.00003 0.00000 -0.00008 -0.00008 2.07050 A1 2.13578 -0.00013 0.00001 0.00069 0.00070 2.13649 A2 2.18878 0.00039 -0.00001 -0.00099 -0.00100 2.18778 A3 1.95195 0.00013 -0.00002 0.00035 0.00033 1.95228 A4 1.91948 -0.00014 -0.00001 -0.00090 -0.00091 1.91857 A5 1.92647 0.00000 -0.00000 -0.00013 -0.00013 1.92633 A6 1.92204 0.00005 -0.00000 0.00034 0.00034 1.92238 A7 1.90633 -0.00001 0.00000 0.00007 0.00007 1.90640 A8 1.92238 -0.00004 0.00000 -0.00037 -0.00037 1.92201 A9 1.92148 0.00002 0.00000 0.00024 0.00024 1.92172 A10 1.86414 -0.00001 0.00000 -0.00015 -0.00015 1.86399 D1 -1.25664 0.00924 0.00000 0.00000 0.00000 -1.25664 D2 2.00270 0.00568 0.00012 -0.00037 -0.00025 2.00245 D3 0.03280 -0.00182 0.00002 -0.00056 -0.00054 0.03226 D4 2.15911 -0.00183 0.00002 -0.00088 -0.00086 2.15825 D5 -2.08211 -0.00183 0.00002 -0.00082 -0.00080 -2.08291 D6 3.05236 0.00183 -0.00010 -0.00004 -0.00014 3.05222 D7 -1.10451 0.00181 -0.00010 -0.00036 -0.00046 -1.10497 D8 0.93745 0.00182 -0.00010 -0.00030 -0.00040 0.93705 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000883 0.001800 YES RMS Displacement 0.000479 0.001200 YES Predicted change in Energy=-2.950662D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2031 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3883 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.5086 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9708 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0909 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0958 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0957 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.3713 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 125.4077 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 111.8385 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 109.9779 -DE/DX = -0.0001 ! ! A5 A(2,5,6) 110.3784 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.1247 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.2247 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.1442 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0926 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.8073 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -72.0001 -DE/DX = 0.0092 ! ! D2 D(5,2,3,4) 114.746 -DE/DX = 0.0057 ! ! D3 D(1,2,5,6) 1.8791 -DE/DX = -0.0018 ! ! D4 D(1,2,5,7) 123.708 -DE/DX = -0.0018 ! ! D5 D(1,2,5,8) -119.296 -DE/DX = -0.0018 ! ! D6 D(3,2,5,6) 174.8872 -DE/DX = 0.0018 ! ! D7 D(3,2,5,7) -63.2838 -DE/DX = 0.0018 ! ! D8 D(3,2,5,8) 53.7121 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01364813 RMS(Int)= 0.01292423 Iteration 2 RMS(Cart)= 0.00041377 RMS(Int)= 0.01291832 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.01291832 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.01291832 Iteration 1 RMS(Cart)= 0.00511576 RMS(Int)= 0.00492333 Iteration 2 RMS(Cart)= 0.00193956 RMS(Int)= 0.00547335 Iteration 3 RMS(Cart)= 0.00073834 RMS(Int)= 0.00592907 Iteration 4 RMS(Cart)= 0.00028151 RMS(Int)= 0.00612990 Iteration 5 RMS(Cart)= 0.00010740 RMS(Int)= 0.00620998 Iteration 6 RMS(Cart)= 0.00004098 RMS(Int)= 0.00624102 Iteration 7 RMS(Cart)= 0.00001564 RMS(Int)= 0.00625293 Iteration 8 RMS(Cart)= 0.00000597 RMS(Int)= 0.00625749 Iteration 9 RMS(Cart)= 0.00000228 RMS(Int)= 0.00625923 Iteration 10 RMS(Cart)= 0.00000087 RMS(Int)= 0.00625990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.111676 -0.389577 -0.037342 2 6 0 -0.024223 -0.066197 1.118202 3 8 0 1.188700 0.269663 1.703888 4 1 0 1.767933 -0.508964 1.734897 5 6 0 -1.181278 0.131186 2.066186 6 1 0 -2.125864 -0.072866 1.560117 7 1 0 -1.071210 -0.524035 2.937558 8 1 0 -1.169351 1.160791 2.440678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203123 0.000000 3 O 2.271003 1.388168 0.000000 4 H 2.586119 1.946324 0.970944 0.000000 5 C 2.416624 1.508777 2.401505 3.036015 0.000000 6 H 2.590200 2.147610 3.335315 3.922038 1.090864 7 H 3.128708 2.148454 2.694269 3.083400 1.095773 8 H 3.108521 2.136764 2.626285 3.451644 1.095661 6 7 8 6 H 0.000000 7 H 1.792538 0.000000 8 H 1.792264 1.759307 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8272345 9.4260316 5.2664122 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0122904898 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.019531 -0.009541 0.016500 Rot= 0.999994 0.001195 0.003177 0.001105 Ang= 0.41 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.064104183 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000090622 -0.006471387 0.001141910 2 6 0.002025949 0.006602386 -0.003151743 3 8 -0.005551221 -0.004423731 0.012033198 4 1 0.003009434 0.002111902 -0.009214795 5 6 0.000310496 0.001993832 -0.000553517 6 1 0.000102253 0.000193738 -0.000152561 7 1 0.000341177 -0.000060618 -0.000361380 8 1 -0.000328710 0.000053878 0.000258888 ------------------------------------------------------------------- Cartesian Forces: Max 0.012033198 RMS 0.004078966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009380152 RMS 0.002541371 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.03630 0.05953 0.06891 0.12172 Eigenvalues --- 0.13125 0.13278 0.15079 0.20555 0.24388 Eigenvalues --- 0.32569 0.34113 0.34275 0.34938 0.37892 Eigenvalues --- 0.53764 0.922491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.58617145D-04 EMin= 1.50456891D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01752249 RMS(Int)= 0.00025748 Iteration 2 RMS(Cart)= 0.00026605 RMS(Int)= 0.00012277 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00012277 Iteration 1 RMS(Cart)= 0.00001120 RMS(Int)= 0.00001081 Iteration 2 RMS(Cart)= 0.00000425 RMS(Int)= 0.00001202 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00001301 Iteration 4 RMS(Cart)= 0.00000061 RMS(Int)= 0.00001345 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27357 0.00064 0.00000 0.00124 0.00124 2.27481 R2 2.62326 -0.00159 0.00000 -0.00449 -0.00449 2.61877 R3 2.85118 -0.00055 0.00000 -0.00062 -0.00062 2.85056 R4 1.83482 -0.00019 0.00000 0.00026 0.00026 1.83508 R5 2.06143 -0.00005 0.00000 -0.00013 -0.00013 2.06130 R6 2.07071 -0.00022 0.00000 -0.00019 -0.00019 2.07052 R7 2.07050 0.00014 0.00000 -0.00008 -0.00008 2.07042 A1 2.13385 0.00132 0.00000 0.00517 0.00482 2.13867 A2 2.19307 -0.00014 0.00000 -0.00308 -0.00341 2.18966 A3 1.95339 -0.00105 0.00000 -0.00550 -0.00585 1.94754 A4 1.91847 -0.00133 0.00000 -0.00415 -0.00415 1.91431 A5 1.92633 -0.00020 0.00000 -0.00106 -0.00106 1.92527 A6 1.92238 -0.00072 0.00000 -0.00094 -0.00094 1.92144 A7 1.90640 0.00074 0.00000 0.00097 0.00098 1.90738 A8 1.92201 0.00035 0.00000 0.00018 0.00018 1.92219 A9 1.92172 -0.00020 0.00000 0.00030 0.00030 1.92202 A10 1.86399 0.00004 0.00000 0.00061 0.00061 1.86460 D1 -1.15192 0.00938 0.00000 0.00000 0.00000 -1.15192 D2 2.06687 0.00769 0.00000 0.04590 0.04604 2.11291 D3 0.01162 -0.00091 0.00000 0.00818 0.00813 0.01974 D4 2.13761 -0.00108 0.00000 0.00709 0.00703 2.14464 D5 -2.10355 -0.00101 0.00000 0.00786 0.00780 -2.09576 D6 3.07286 0.00093 0.00000 -0.03915 -0.03910 3.03376 D7 -1.08433 0.00076 0.00000 -0.04025 -0.04019 -1.12453 D8 0.95769 0.00083 0.00000 -0.03948 -0.03942 0.91826 Item Value Threshold Converged? Maximum Force 0.001896 0.000450 NO RMS Force 0.000894 0.000300 NO Maximum Displacement 0.037873 0.001800 NO RMS Displacement 0.017592 0.001200 NO Predicted change in Energy=-1.317760D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.113958 -0.397424 -0.034037 2 6 0 -0.023120 -0.086239 1.125271 3 8 0 1.181297 0.274754 1.707925 4 1 0 1.779344 -0.490161 1.723485 5 6 0 -1.181754 0.129398 2.066806 6 1 0 -2.126222 -0.056453 1.553706 7 1 0 -1.088392 -0.531158 2.935970 8 1 0 -1.154164 1.157282 2.445059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203779 0.000000 3 O 2.272431 1.385793 0.000000 4 H 2.584972 1.941620 0.971080 0.000000 5 C 2.414803 1.508449 2.394564 3.044639 0.000000 6 H 2.585806 2.146504 3.327636 3.933240 1.090794 7 H 3.128634 2.147414 2.703530 3.113794 1.095672 8 H 3.105649 2.137158 2.603191 3.440960 1.095619 6 7 8 6 H 0.000000 7 H 1.792509 0.000000 8 H 1.792361 1.759588 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8150789 9.4661670 5.2746019 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0812574255 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.002897 -0.016886 0.005234 Rot= 0.999997 0.001949 0.000202 -0.001133 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.064234732 A.U. after 11 cycles NFock= 11 Conv=0.49D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001392889 -0.008779594 0.002217456 2 6 -0.001120737 0.013508831 -0.005392140 3 8 -0.003813794 -0.007337888 0.012340051 4 1 0.003611390 0.002628548 -0.009131635 5 6 -0.000046570 0.000021924 -0.000038346 6 1 -0.000000386 -0.000010947 0.000004426 7 1 -0.000022916 -0.000017680 0.000001780 8 1 0.000000125 -0.000013193 -0.000001592 ------------------------------------------------------------------- Cartesian Forces: Max 0.013508831 RMS 0.005085798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010888766 RMS 0.002765390 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 50 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.31D-04 DEPred=-1.32D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 8.43D-02 DXNew= 4.6470D-01 2.5289D-01 Trust test= 9.91D-01 RLast= 8.43D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.03690 0.05953 0.06893 0.12171 Eigenvalues --- 0.13133 0.13260 0.15089 0.20513 0.24394 Eigenvalues --- 0.32598 0.34114 0.34281 0.34937 0.37765 Eigenvalues --- 0.53765 0.922411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.75677848D-07 EMin= 1.50306789D-03 Quartic linear search produced a step of -0.00027. Iteration 1 RMS(Cart)= 0.00067220 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000035 RMS(Int)= 0.00000008 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27481 0.00003 -0.00000 0.00008 0.00008 2.27489 R2 2.61877 -0.00005 0.00000 -0.00037 -0.00037 2.61840 R3 2.85056 0.00003 0.00000 0.00021 0.00021 2.85076 R4 1.83508 0.00001 -0.00000 0.00003 0.00003 1.83511 R5 2.06130 0.00000 0.00000 -0.00001 -0.00001 2.06129 R6 2.07052 0.00001 0.00000 0.00006 0.00006 2.07058 R7 2.07042 -0.00001 0.00000 -0.00004 -0.00004 2.07038 A1 2.13867 -0.00023 -0.00000 0.00059 0.00059 2.13926 A2 2.18966 0.00054 0.00000 -0.00097 -0.00097 2.18869 A3 1.94754 0.00019 0.00000 0.00043 0.00044 1.94798 A4 1.91431 -0.00004 0.00000 -0.00016 -0.00015 1.91416 A5 1.92527 -0.00001 0.00000 -0.00024 -0.00024 1.92503 A6 1.92144 0.00002 0.00000 0.00011 0.00011 1.92155 A7 1.90738 0.00001 -0.00000 0.00028 0.00028 1.90766 A8 1.92219 -0.00002 -0.00000 -0.00028 -0.00028 1.92191 A9 1.92202 0.00000 -0.00000 0.00012 0.00012 1.92214 A10 1.86460 0.00000 -0.00000 0.00003 0.00003 1.86462 D1 -1.15192 0.01089 -0.00000 0.00000 0.00000 -1.15192 D2 2.11291 0.00668 -0.00001 -0.00039 -0.00040 2.11251 D3 0.01974 -0.00214 -0.00000 -0.00125 -0.00126 0.01849 D4 2.14464 -0.00216 -0.00000 -0.00170 -0.00170 2.14294 D5 -2.09576 -0.00215 -0.00000 -0.00143 -0.00144 -2.09719 D6 3.03376 0.00215 0.00001 -0.00072 -0.00071 3.03306 D7 -1.12453 0.00213 0.00001 -0.00116 -0.00115 -1.12567 D8 0.91826 0.00215 0.00001 -0.00090 -0.00088 0.91738 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001410 0.001800 YES RMS Displacement 0.000672 0.001200 YES Predicted change in Energy=-2.186606D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2038 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3858 -DE/DX = -0.0001 ! ! R3 R(2,5) 1.5084 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9711 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0908 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0957 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0956 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5367 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 125.4582 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 111.5858 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 109.682 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.3098 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0906 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.2847 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.1334 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.1238 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.8335 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -66.0001 -DE/DX = 0.0109 ! ! D2 D(5,2,3,4) 121.0608 -DE/DX = 0.0067 ! ! D3 D(1,2,5,6) 1.1312 -DE/DX = -0.0021 ! ! D4 D(1,2,5,7) 122.8787 -DE/DX = -0.0022 ! ! D5 D(1,2,5,8) -120.078 -DE/DX = -0.0021 ! ! D6 D(3,2,5,6) 173.8219 -DE/DX = 0.0021 ! ! D7 D(3,2,5,7) -64.4306 -DE/DX = 0.0021 ! ! D8 D(3,2,5,8) 52.6127 -DE/DX = 0.0021 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01336288 RMS(Int)= 0.01291877 Iteration 2 RMS(Cart)= 0.00042497 RMS(Int)= 0.01291284 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.01291284 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01291284 Iteration 1 RMS(Cart)= 0.00499993 RMS(Int)= 0.00491764 Iteration 2 RMS(Cart)= 0.00189374 RMS(Int)= 0.00546688 Iteration 3 RMS(Cart)= 0.00072035 RMS(Int)= 0.00592164 Iteration 4 RMS(Cart)= 0.00027446 RMS(Int)= 0.00612191 Iteration 5 RMS(Cart)= 0.00010464 RMS(Int)= 0.00620172 Iteration 6 RMS(Cart)= 0.00003991 RMS(Int)= 0.00623263 Iteration 7 RMS(Cart)= 0.00001522 RMS(Int)= 0.00624448 Iteration 8 RMS(Cart)= 0.00000580 RMS(Int)= 0.00624902 Iteration 9 RMS(Cart)= 0.00000221 RMS(Int)= 0.00625075 Iteration 10 RMS(Cart)= 0.00000084 RMS(Int)= 0.00625141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.099846 -0.408443 -0.022382 2 6 0 -0.022767 -0.077010 1.132362 3 8 0 1.180723 0.264053 1.728358 4 1 0 1.792512 -0.488953 1.683818 5 6 0 -1.187287 0.133299 2.068002 6 1 0 -2.128139 -0.056211 1.549635 7 1 0 -1.096078 -0.527671 2.937118 8 1 0 -1.166085 1.160935 2.447275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.203836 0.000000 3 O 2.270946 1.385613 0.000000 4 H 2.549238 1.941400 0.971229 0.000000 5 C 2.417791 1.508562 2.395814 3.068223 0.000000 6 H 2.590226 2.146425 3.329126 3.946741 1.090789 7 H 3.124953 2.147612 2.696619 3.149002 1.095703 8 H 3.114324 2.137447 2.613187 3.472505 1.095597 6 7 8 6 H 0.000000 7 H 1.792354 0.000000 8 H 1.792414 1.759613 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8605489 9.4331535 5.2689925 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0755439632 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.019443 -0.010824 0.016155 Rot= 0.999993 0.001128 0.003140 0.001416 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.066064657 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000314645 -0.007615510 0.001511794 2 6 0.001986511 0.008813633 -0.003794653 3 8 -0.005879311 -0.006593883 0.013173103 4 1 0.003137107 0.003330038 -0.010120031 5 6 0.000332658 0.001917298 -0.000511896 6 1 0.000115017 0.000174181 -0.000141549 7 1 0.000319058 -0.000072710 -0.000350011 8 1 -0.000325684 0.000046953 0.000233244 ------------------------------------------------------------------- Cartesian Forces: Max 0.013173103 RMS 0.004725078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010729105 RMS 0.002864727 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.03691 0.05952 0.06894 0.12167 Eigenvalues --- 0.13131 0.13262 0.15092 0.20535 0.24401 Eigenvalues --- 0.32629 0.34115 0.34291 0.34937 0.37799 Eigenvalues --- 0.53766 0.922411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.34357462D-04 EMin= 1.50282604D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01670584 RMS(Int)= 0.00022365 Iteration 2 RMS(Cart)= 0.00023796 RMS(Int)= 0.00010585 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010585 Iteration 1 RMS(Cart)= 0.00000987 RMS(Int)= 0.00000974 Iteration 2 RMS(Cart)= 0.00000374 RMS(Int)= 0.00001083 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00001172 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00001211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27492 0.00063 0.00000 0.00134 0.00134 2.27626 R2 2.61843 -0.00187 0.00000 -0.00534 -0.00534 2.61309 R3 2.85077 -0.00053 0.00000 -0.00046 -0.00046 2.85031 R4 1.83536 -0.00014 0.00000 0.00041 0.00041 1.83577 R5 2.06129 -0.00006 0.00000 -0.00014 -0.00014 2.06115 R6 2.07058 -0.00021 0.00000 -0.00015 -0.00015 2.07042 R7 2.07038 0.00012 0.00000 -0.00013 -0.00013 2.07024 A1 2.13645 0.00118 0.00000 0.00472 0.00442 2.14087 A2 2.19430 -0.00002 0.00000 -0.00320 -0.00349 2.19081 A3 1.94915 -0.00098 0.00000 -0.00490 -0.00519 1.94395 A4 1.91405 -0.00148 0.00000 -0.00545 -0.00545 1.90859 A5 1.92503 -0.00021 0.00000 -0.00126 -0.00126 1.92377 A6 1.92155 -0.00069 0.00000 -0.00088 -0.00088 1.92067 A7 1.90766 0.00072 0.00000 0.00132 0.00132 1.90898 A8 1.92191 0.00033 0.00000 -0.00019 -0.00019 1.92172 A9 1.92214 -0.00019 0.00000 0.00030 0.00030 1.92245 A10 1.86462 0.00005 0.00000 0.00078 0.00078 1.86541 D1 -1.04720 0.01073 0.00000 0.00000 0.00000 -1.04720 D2 2.17686 0.00841 0.00000 0.04255 0.04267 2.21953 D3 -0.00215 -0.00122 0.00000 0.00666 0.00661 0.00446 D4 2.12231 -0.00140 0.00000 0.00502 0.00496 2.12727 D5 -2.11783 -0.00132 0.00000 0.00623 0.00618 -2.11164 D6 3.05369 0.00125 0.00000 -0.03714 -0.03709 3.01659 D7 -1.10505 0.00107 0.00000 -0.03879 -0.03874 -1.14378 D8 0.93801 0.00116 0.00000 -0.03757 -0.03752 0.90049 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.035578 0.001800 NO RMS Displacement 0.016764 0.001200 NO Predicted change in Energy=-1.194712D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.101647 -0.416868 -0.018731 2 6 0 -0.021296 -0.095837 1.139463 3 8 0 1.173892 0.268838 1.731612 4 1 0 1.801256 -0.470506 1.672485 5 6 0 -1.187334 0.131814 2.068739 6 1 0 -2.127466 -0.040546 1.543288 7 1 0 -1.112573 -0.534390 2.935324 8 1 0 -1.151799 1.157495 2.452006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204546 0.000000 3 O 2.271760 1.382788 0.000000 4 H 2.546395 1.935506 0.971447 0.000000 5 C 2.416051 1.508319 2.389104 3.074325 0.000000 6 H 2.585627 2.145247 3.321167 3.954290 1.090713 7 H 3.124456 2.146702 2.705923 3.176356 1.095622 8 H 3.112231 2.138141 2.591817 3.461007 1.095526 6 7 8 6 H 0.000000 7 H 1.792108 0.000000 8 H 1.792483 1.760002 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8546075 9.4708849 5.2780166 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1537816034 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.55D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.002494 -0.017576 0.005031 Rot= 0.999997 0.002088 0.000150 -0.001078 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.066183057 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001532527 -0.009728835 0.002575921 2 6 -0.001340041 0.015221214 -0.006060911 3 8 -0.003813350 -0.009387617 0.013421333 4 1 0.003697231 0.003913995 -0.009892970 5 6 -0.000059358 0.000017272 -0.000047393 6 1 0.000000756 -0.000007574 0.000003341 7 1 -0.000016567 -0.000015097 0.000000854 8 1 -0.000001197 -0.000013358 -0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.015221214 RMS 0.005713718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012096504 RMS 0.003071589 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 51 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.18D-04 DEPred=-1.19D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.96D-02 DXNew= 4.6470D-01 2.3879D-01 Trust test= 9.91D-01 RLast= 7.96D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.03748 0.05952 0.06898 0.12168 Eigenvalues --- 0.13137 0.13246 0.15093 0.20492 0.24425 Eigenvalues --- 0.32668 0.34116 0.34296 0.34938 0.37686 Eigenvalues --- 0.53769 0.922381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.70640420D-07 EMin= 1.50087568D-03 Quartic linear search produced a step of 0.00007. Iteration 1 RMS(Cart)= 0.00057852 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000029 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27626 0.00001 0.00000 0.00006 0.00006 2.27632 R2 2.61309 -0.00003 -0.00000 -0.00032 -0.00032 2.61277 R3 2.85031 0.00003 -0.00000 0.00020 0.00020 2.85051 R4 1.83577 0.00001 0.00000 0.00003 0.00003 1.83580 R5 2.06115 -0.00000 -0.00000 -0.00002 -0.00002 2.06113 R6 2.07042 0.00001 -0.00000 0.00005 0.00005 2.07048 R7 2.07024 -0.00001 -0.00000 -0.00004 -0.00004 2.07020 A1 2.14087 -0.00029 0.00000 0.00058 0.00058 2.14145 A2 2.19081 0.00062 -0.00000 -0.00101 -0.00101 2.18980 A3 1.94395 0.00022 -0.00000 0.00049 0.00048 1.94444 A4 1.90859 -0.00002 -0.00000 -0.00009 -0.00009 1.90850 A5 1.92377 -0.00001 -0.00000 -0.00024 -0.00024 1.92352 A6 1.92067 0.00001 -0.00000 0.00009 0.00009 1.92076 A7 1.90898 0.00001 0.00000 0.00028 0.00028 1.90926 A8 1.92172 -0.00001 -0.00000 -0.00021 -0.00021 1.92151 A9 1.92245 0.00000 0.00000 0.00010 0.00010 1.92255 A10 1.86541 -0.00000 0.00000 0.00000 0.00000 1.86541 D1 -1.04720 0.01210 0.00000 0.00000 0.00000 -1.04720 D2 2.21953 0.00741 0.00000 -0.00035 -0.00034 2.21919 D3 0.00446 -0.00238 0.00000 -0.00095 -0.00095 0.00351 D4 2.12727 -0.00240 0.00000 -0.00132 -0.00132 2.12595 D5 -2.11164 -0.00239 0.00000 -0.00111 -0.00111 -2.11275 D6 3.01659 0.00239 -0.00000 -0.00046 -0.00046 3.01613 D7 -1.14378 0.00237 -0.00000 -0.00082 -0.00082 -1.14461 D8 0.90049 0.00238 -0.00000 -0.00061 -0.00061 0.89988 Item Value Threshold Converged? Maximum Force 0.000203 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.001150 0.001800 YES RMS Displacement 0.000579 0.001200 YES Predicted change in Energy=-2.128961D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2045 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3828 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9714 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0907 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0955 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.6628 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 125.5244 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 111.3802 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 109.3544 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.2237 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0463 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.3765 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.1066 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.1481 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.88 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -60.0001 -DE/DX = 0.0121 ! ! D2 D(5,2,3,4) 127.1695 -DE/DX = 0.0074 ! ! D3 D(1,2,5,6) 0.2556 -DE/DX = -0.0024 ! ! D4 D(1,2,5,7) 121.8837 -DE/DX = -0.0024 ! ! D5 D(1,2,5,8) -120.9883 -DE/DX = -0.0024 ! ! D6 D(3,2,5,6) 172.838 -DE/DX = 0.0024 ! ! D7 D(3,2,5,7) -65.5339 -DE/DX = 0.0024 ! ! D8 D(3,2,5,8) 51.5941 -DE/DX = 0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01306851 RMS(Int)= 0.01291605 Iteration 2 RMS(Cart)= 0.00043632 RMS(Int)= 0.01291008 Iteration 3 RMS(Cart)= 0.00000498 RMS(Int)= 0.01291008 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.01291008 Iteration 1 RMS(Cart)= 0.00488429 RMS(Int)= 0.00491478 Iteration 2 RMS(Cart)= 0.00184891 RMS(Int)= 0.00546361 Iteration 3 RMS(Cart)= 0.00070301 RMS(Int)= 0.00591790 Iteration 4 RMS(Cart)= 0.00026776 RMS(Int)= 0.00611789 Iteration 5 RMS(Cart)= 0.00010205 RMS(Int)= 0.00619755 Iteration 6 RMS(Cart)= 0.00003891 RMS(Int)= 0.00622840 Iteration 7 RMS(Cart)= 0.00001483 RMS(Int)= 0.00624022 Iteration 8 RMS(Cart)= 0.00000566 RMS(Int)= 0.00624474 Iteration 9 RMS(Cart)= 0.00000216 RMS(Int)= 0.00624647 Iteration 10 RMS(Cart)= 0.00000082 RMS(Int)= 0.00624713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.088074 -0.427861 -0.007356 2 6 0 -0.021004 -0.087427 1.146182 3 8 0 1.173582 0.255785 1.751864 4 1 0 1.813191 -0.466023 1.633996 5 6 0 -1.192565 0.135556 2.069805 6 1 0 -2.129306 -0.039430 1.539212 7 1 0 -1.120298 -0.531464 2.936008 8 1 0 -1.162494 1.160864 2.454474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.204593 0.000000 3 O 2.270242 1.382635 0.000000 4 H 2.512031 1.935347 0.971597 0.000000 5 C 2.419077 1.508428 2.390437 3.096190 0.000000 6 H 2.590248 2.145161 3.322867 3.966642 1.090703 7 H 3.120835 2.146880 2.698859 3.210121 1.095649 8 H 3.120743 2.138424 2.601937 3.489218 1.095506 6 7 8 6 H 0.000000 7 H 1.791992 0.000000 8 H 1.792523 1.760009 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9004807 9.4385419 5.2719585 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.1482595561 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.019459 -0.011178 0.015796 Rot= 0.999993 0.000925 0.003111 0.001744 Ang= 0.42 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.068190006 A.U. after 11 cycles NFock= 11 Conv=0.99D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000479458 -0.008379187 0.001817070 2 6 0.001912797 0.010480402 -0.004219053 3 8 -0.005871759 -0.008572518 0.013639064 4 1 0.003038861 0.004534466 -0.010509389 5 6 0.000344808 0.001828126 -0.000470035 6 1 0.000120182 0.000151839 -0.000127194 7 1 0.000295306 -0.000084087 -0.000336172 8 1 -0.000319653 0.000040959 0.000205709 ------------------------------------------------------------------- Cartesian Forces: Max 0.013639064 RMS 0.005177525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011615951 RMS 0.003076118 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.03748 0.05951 0.06900 0.12164 Eigenvalues --- 0.13136 0.13247 0.15096 0.20513 0.24433 Eigenvalues --- 0.32701 0.34117 0.34308 0.34938 0.37720 Eigenvalues --- 0.53770 0.922381000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.08700736D-04 EMin= 1.50062826D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01565555 RMS(Int)= 0.00018949 Iteration 2 RMS(Cart)= 0.00020800 RMS(Int)= 0.00008949 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00008949 Iteration 1 RMS(Cart)= 0.00000825 RMS(Int)= 0.00000833 Iteration 2 RMS(Cart)= 0.00000313 RMS(Int)= 0.00000926 Iteration 3 RMS(Cart)= 0.00000119 RMS(Int)= 0.00001003 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00001036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27635 0.00060 0.00000 0.00139 0.00139 2.27774 R2 2.61280 -0.00208 0.00000 -0.00592 -0.00592 2.60688 R3 2.85052 -0.00050 0.00000 -0.00033 -0.00033 2.85019 R4 1.83605 -0.00009 0.00000 0.00055 0.00055 1.83660 R5 2.06113 -0.00007 0.00000 -0.00015 -0.00015 2.06098 R6 2.07048 -0.00020 0.00000 -0.00012 -0.00012 2.07035 R7 2.07021 0.00010 0.00000 -0.00018 -0.00018 2.07003 A1 2.13857 0.00102 0.00000 0.00410 0.00384 2.14241 A2 2.19554 0.00009 0.00000 -0.00318 -0.00342 2.19212 A3 1.94563 -0.00088 0.00000 -0.00411 -0.00436 1.94127 A4 1.90839 -0.00160 0.00000 -0.00652 -0.00652 1.90187 A5 1.92352 -0.00021 0.00000 -0.00140 -0.00140 1.92212 A6 1.92076 -0.00065 0.00000 -0.00083 -0.00083 1.91993 A7 1.90926 0.00069 0.00000 0.00158 0.00158 1.91084 A8 1.92151 0.00030 0.00000 -0.00046 -0.00046 1.92105 A9 1.92255 -0.00018 0.00000 0.00028 0.00028 1.92283 A10 1.86541 0.00006 0.00000 0.00093 0.00093 1.86633 D1 -0.94248 0.01162 0.00000 0.00000 0.00000 -0.94248 D2 2.28349 0.00884 0.00000 0.03912 0.03923 2.32272 D3 -0.01712 -0.00144 0.00000 0.00566 0.00562 -0.01151 D4 2.10532 -0.00163 0.00000 0.00362 0.00357 2.10890 D5 -2.13338 -0.00153 0.00000 0.00519 0.00515 -2.12823 D6 3.03676 0.00149 0.00000 -0.03458 -0.03454 3.00222 D7 -1.12398 0.00130 0.00000 -0.03663 -0.03658 -1.16057 D8 0.92050 0.00140 0.00000 -0.03505 -0.03501 0.88549 Item Value Threshold Converged? Maximum Force 0.002079 0.000450 NO RMS Force 0.000877 0.000300 NO Maximum Displacement 0.033213 0.001800 NO RMS Displacement 0.015702 0.001200 NO Predicted change in Energy=-1.063279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.089283 -0.436382 -0.003427 2 6 0 -0.019235 -0.104862 1.153297 3 8 0 1.167509 0.260191 1.754466 4 1 0 1.819463 -0.448448 1.622728 5 6 0 -1.192298 0.134346 2.070647 6 1 0 -2.127758 -0.024899 1.533042 7 1 0 -1.135892 -0.537556 2.934168 8 1 0 -1.149474 1.157611 2.459264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205331 0.000000 3 O 2.270446 1.379503 0.000000 4 H 2.507555 1.928530 0.971888 0.000000 5 C 2.417469 1.508254 2.384219 3.100159 0.000000 6 H 2.585621 2.143937 3.314979 3.970892 1.090625 7 H 3.120110 2.146077 2.708090 3.234491 1.095583 8 H 3.119241 2.139352 2.582734 3.477615 1.095412 6 7 8 6 H 0.000000 7 H 1.791583 0.000000 8 H 1.792556 1.760485 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9010082 9.4722667 5.2813973 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2322268026 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.54D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001926 -0.017567 0.004846 Rot= 0.999997 0.002126 0.000119 -0.001000 Ang= 0.27 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.068295391 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001576083 -0.010296654 0.002855540 2 6 -0.001475132 0.016349214 -0.006488381 3 8 -0.003577028 -0.011176193 0.013825037 4 1 0.003550775 0.005142087 -0.010142747 5 6 -0.000058643 0.000015820 -0.000052011 6 1 -0.000000299 -0.000006593 0.000003426 7 1 -0.000013481 -0.000015327 -0.000000827 8 1 -0.000002275 -0.000012354 -0.000000037 ------------------------------------------------------------------- Cartesian Forces: Max 0.016349214 RMS 0.006120310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012830828 RMS 0.003258020 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 52 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.05D-04 DEPred=-1.06D-04 R= 9.91D-01 TightC=F SS= 1.41D+00 RLast= 7.41D-02 DXNew= 4.6470D-01 2.2245D-01 Trust test= 9.91D-01 RLast= 7.41D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00150 0.03803 0.05950 0.06904 0.12165 Eigenvalues --- 0.13140 0.13231 0.15092 0.20474 0.24474 Eigenvalues --- 0.32742 0.34119 0.34313 0.34942 0.37635 Eigenvalues --- 0.53773 0.922401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-3.37506565D-07 EMin= 1.49798943D-03 Quartic linear search produced a step of -0.00029. Iteration 1 RMS(Cart)= 0.00057026 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000007 Iteration 1 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27774 0.00000 -0.00000 0.00004 0.00004 2.27779 R2 2.60688 -0.00001 0.00000 -0.00026 -0.00026 2.60662 R3 2.85019 0.00003 0.00000 0.00018 0.00018 2.85036 R4 1.83660 0.00001 -0.00000 0.00002 0.00002 1.83663 R5 2.06098 -0.00000 0.00000 -0.00002 -0.00002 2.06096 R6 2.07035 0.00001 0.00000 0.00005 0.00005 2.07040 R7 2.07003 -0.00001 0.00000 -0.00004 -0.00004 2.06999 A1 2.14241 -0.00032 -0.00000 0.00053 0.00053 2.14294 A2 2.19212 0.00067 0.00000 -0.00098 -0.00098 2.19114 A3 1.94127 0.00024 0.00000 0.00050 0.00050 1.94177 A4 1.90187 -0.00001 0.00000 -0.00004 -0.00003 1.90184 A5 1.92212 -0.00000 0.00000 -0.00023 -0.00023 1.92189 A6 1.91993 0.00000 0.00000 0.00005 0.00005 1.91998 A7 1.91084 0.00001 -0.00000 0.00028 0.00028 1.91112 A8 1.92105 -0.00001 0.00000 -0.00019 -0.00019 1.92086 A9 1.92283 0.00000 -0.00000 0.00010 0.00009 1.92292 A10 1.86633 0.00000 -0.00000 0.00001 0.00000 1.86634 D1 -0.94248 0.01283 -0.00000 0.00000 0.00000 -0.94248 D2 2.32272 0.00786 -0.00001 -0.00031 -0.00033 2.32239 D3 -0.01151 -0.00253 -0.00000 -0.00092 -0.00092 -0.01243 D4 2.10890 -0.00254 -0.00000 -0.00128 -0.00128 2.10762 D5 -2.12823 -0.00253 -0.00000 -0.00108 -0.00108 -2.12931 D6 3.00222 0.00253 0.00001 -0.00046 -0.00045 3.00176 D7 -1.16057 0.00252 0.00001 -0.00082 -0.00081 -1.16138 D8 0.88549 0.00252 0.00001 -0.00062 -0.00061 0.88488 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.001138 0.001800 YES RMS Displacement 0.000570 0.001200 YES Predicted change in Energy=-1.951787D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2053 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3795 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5083 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9719 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0906 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0954 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7511 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 125.5994 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 111.2269 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 108.9692 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.1293 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0036 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.4829 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.068 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.1699 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.9331 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -54.0001 -DE/DX = 0.0128 ! ! D2 D(5,2,3,4) 133.0819 -DE/DX = 0.0079 ! ! D3 D(1,2,5,6) -0.6593 -DE/DX = -0.0025 ! ! D4 D(1,2,5,7) 120.8309 -DE/DX = -0.0025 ! ! D5 D(1,2,5,8) -121.9386 -DE/DX = -0.0025 ! ! D6 D(3,2,5,6) 172.0143 -DE/DX = 0.0025 ! ! D7 D(3,2,5,7) -66.4955 -DE/DX = 0.0025 ! ! D8 D(3,2,5,8) 50.7349 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01277115 RMS(Int)= 0.01291649 Iteration 2 RMS(Cart)= 0.00044745 RMS(Int)= 0.01291049 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.01291049 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01291049 Iteration 1 RMS(Cart)= 0.00477160 RMS(Int)= 0.00491520 Iteration 2 RMS(Cart)= 0.00180623 RMS(Int)= 0.00546406 Iteration 3 RMS(Cart)= 0.00068679 RMS(Int)= 0.00591842 Iteration 4 RMS(Cart)= 0.00026159 RMS(Int)= 0.00611845 Iteration 5 RMS(Cart)= 0.00009971 RMS(Int)= 0.00619814 Iteration 6 RMS(Cart)= 0.00003801 RMS(Int)= 0.00622899 Iteration 7 RMS(Cart)= 0.00001449 RMS(Int)= 0.00624082 Iteration 8 RMS(Cart)= 0.00000553 RMS(Int)= 0.00624535 Iteration 9 RMS(Cart)= 0.00000211 RMS(Int)= 0.00624707 Iteration 10 RMS(Cart)= 0.00000080 RMS(Int)= 0.00624773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.076461 -0.447578 0.007635 2 6 0 -0.019007 -0.097292 1.159550 3 8 0 1.167407 0.244974 1.774344 4 1 0 1.830113 -0.440672 1.585784 5 6 0 -1.197150 0.137948 2.071557 6 1 0 -2.129471 -0.022798 1.528988 7 1 0 -1.143615 -0.535243 2.934289 8 1 0 -1.158783 1.160660 2.462038 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.205367 0.000000 3 O 2.268942 1.379382 0.000000 4 H 2.475000 1.928426 0.972031 0.000000 5 C 2.420446 1.508349 2.385565 3.120112 0.000000 6 H 2.590328 2.143850 3.316822 3.981978 1.090616 7 H 3.116378 2.146216 2.700932 3.266569 1.095609 8 H 3.127610 2.139628 2.592791 3.502226 1.095394 6 7 8 6 H 0.000000 7 H 1.791475 0.000000 8 H 1.792593 1.760494 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9462284 9.4413072 5.2751672 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.2273037824 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.019229 -0.011779 0.015301 Rot= 0.999993 0.000774 0.003048 0.002043 Ang= 0.43 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.070398103 A.U. after 11 cycles NFock= 11 Conv=0.88D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000570365 -0.008744581 0.002037305 2 6 0.001831863 0.011524060 -0.004413020 3 8 -0.005578193 -0.010160008 0.013445281 4 1 0.002752260 0.005580809 -0.010388172 5 6 0.000342407 0.001731825 -0.000429673 6 1 0.000118850 0.000127518 -0.000110589 7 1 0.000271878 -0.000092703 -0.000319578 8 1 -0.000309431 0.000033079 0.000178447 ------------------------------------------------------------------- Cartesian Forces: Max 0.013445281 RMS 0.005408277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012012524 RMS 0.003166271 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00150 0.03803 0.05949 0.06905 0.12162 Eigenvalues --- 0.13138 0.13232 0.15095 0.20493 0.24481 Eigenvalues --- 0.32776 0.34120 0.34327 0.34942 0.37668 Eigenvalues --- 0.53773 0.922401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.82317452D-04 EMin= 1.49776828D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01447983 RMS(Int)= 0.00015687 Iteration 2 RMS(Cart)= 0.00017825 RMS(Int)= 0.00007400 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007400 Iteration 1 RMS(Cart)= 0.00000653 RMS(Int)= 0.00000676 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000751 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00000813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27781 0.00057 0.00000 0.00140 0.00140 2.27922 R2 2.60665 -0.00220 0.00000 -0.00621 -0.00621 2.60045 R3 2.85037 -0.00046 0.00000 -0.00024 -0.00024 2.85013 R4 1.83687 -0.00005 0.00000 0.00066 0.00066 1.83754 R5 2.06097 -0.00007 0.00000 -0.00015 -0.00015 2.06082 R6 2.07040 -0.00018 0.00000 -0.00010 -0.00010 2.07030 R7 2.06999 0.00008 0.00000 -0.00021 -0.00021 2.06978 A1 2.14010 0.00084 0.00000 0.00337 0.00316 2.14325 A2 2.19681 0.00016 0.00000 -0.00301 -0.00321 2.19360 A3 1.94295 -0.00075 0.00000 -0.00321 -0.00342 1.93954 A4 1.90172 -0.00168 0.00000 -0.00734 -0.00734 1.89437 A5 1.92189 -0.00020 0.00000 -0.00148 -0.00148 1.92041 A6 1.91998 -0.00062 0.00000 -0.00082 -0.00082 1.91915 A7 1.91112 0.00066 0.00000 0.00179 0.00179 1.91290 A8 1.92086 0.00027 0.00000 -0.00069 -0.00069 1.92016 A9 1.92292 -0.00017 0.00000 0.00026 0.00026 1.92318 A10 1.86634 0.00006 0.00000 0.00103 0.00103 1.86737 D1 -0.83776 0.01201 0.00000 0.00000 -0.00000 -0.83776 D2 2.38670 0.00896 0.00000 0.03563 0.03571 2.42241 D3 -0.03306 -0.00157 0.00000 0.00494 0.00490 -0.02816 D4 2.08698 -0.00177 0.00000 0.00258 0.00255 2.08953 D5 -2.14994 -0.00166 0.00000 0.00441 0.00437 -2.14557 D6 3.02239 0.00163 0.00000 -0.03172 -0.03169 2.99070 D7 -1.14075 0.00144 0.00000 -0.03408 -0.03405 -1.17480 D8 0.90551 0.00155 0.00000 -0.03225 -0.03222 0.87329 Item Value Threshold Converged? Maximum Force 0.002204 0.000450 NO RMS Force 0.000851 0.000300 NO Maximum Displacement 0.030925 0.001800 NO RMS Displacement 0.014515 0.001200 NO Predicted change in Energy=-9.270298D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.077018 -0.455895 0.011771 2 6 0 -0.017027 -0.113221 1.166619 3 8 0 1.162215 0.248995 1.776400 4 1 0 1.834144 -0.424307 1.574647 5 6 0 -1.196671 0.136998 2.072473 6 1 0 -2.127242 -0.009593 1.523088 7 1 0 -1.158161 -0.540638 2.932456 8 1 0 -1.147207 1.157661 2.466731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206109 0.000000 3 O 2.268585 1.376097 0.000000 4 H 2.469031 1.920962 0.972383 0.000000 5 C 2.419016 1.508224 2.380030 3.122296 0.000000 6 H 2.585862 2.142618 3.309314 3.983368 1.090539 7 H 3.115518 2.145472 2.710005 3.288018 1.095556 8 H 3.126611 2.140733 2.575977 3.490972 1.095280 6 7 8 6 H 0.000000 7 H 1.790934 0.000000 8 H 1.792599 1.761033 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9528628 9.4699996 5.2846183 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3134525031 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.53D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.001264 -0.017092 0.004652 Rot= 0.999997 0.002101 0.000102 -0.000916 Ang= 0.26 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.070490094 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001518836 -0.010466730 0.003036862 2 6 -0.001501426 0.016831133 -0.006655473 3 8 -0.003169733 -0.012522416 0.013571161 4 1 0.003221615 0.006174569 -0.009899914 5 6 -0.000054252 0.000016156 -0.000053891 6 1 -0.000001433 -0.000006091 0.000003385 7 1 -0.000011185 -0.000015133 -0.000001696 8 1 -0.000002422 -0.000011489 -0.000000434 ------------------------------------------------------------------- Cartesian Forces: Max 0.016831133 RMS 0.006286467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013071874 RMS 0.003319757 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 53 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -9.20D-05 DEPred=-9.27D-05 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 6.83D-02 DXNew= 4.6470D-01 2.0482D-01 Trust test= 9.92D-01 RLast= 6.83D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.03847 0.05947 0.06909 0.12164 Eigenvalues --- 0.13140 0.13220 0.15089 0.20460 0.24536 Eigenvalues --- 0.32815 0.34122 0.34330 0.34948 0.37626 Eigenvalues --- 0.53776 0.922441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.80820157D-07 EMin= 1.49492518D-03 Quartic linear search produced a step of -0.00014. Iteration 1 RMS(Cart)= 0.00050836 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27922 -0.00001 -0.00000 0.00003 0.00003 2.27924 R2 2.60045 0.00000 0.00000 -0.00021 -0.00021 2.60024 R3 2.85013 0.00002 0.00000 0.00015 0.00015 2.85028 R4 1.83754 0.00000 -0.00000 0.00002 0.00002 1.83755 R5 2.06082 0.00000 0.00000 -0.00002 -0.00002 2.06080 R6 2.07030 0.00001 0.00000 0.00005 0.00005 2.07035 R7 2.06978 -0.00001 0.00000 -0.00003 -0.00003 2.06975 A1 2.14325 -0.00033 -0.00000 0.00046 0.00046 2.14371 A2 2.19360 0.00067 0.00000 -0.00091 -0.00091 2.19269 A3 1.93954 0.00024 0.00000 0.00049 0.00049 1.94002 A4 1.89437 -0.00000 0.00000 0.00002 0.00002 1.89440 A5 1.92041 -0.00000 0.00000 -0.00021 -0.00021 1.92021 A6 1.91915 0.00000 0.00000 0.00004 0.00004 1.91919 A7 1.91290 0.00001 -0.00000 0.00026 0.00026 1.91316 A8 1.92016 -0.00001 0.00000 -0.00017 -0.00017 1.91999 A9 1.92318 0.00000 -0.00000 0.00008 0.00008 1.92327 A10 1.86737 0.00000 -0.00000 0.00001 0.00001 1.86738 D1 -0.83776 0.01307 0.00000 0.00000 0.00000 -0.83776 D2 2.42241 0.00802 -0.00000 -0.00024 -0.00024 2.42217 D3 -0.02816 -0.00257 -0.00000 -0.00072 -0.00072 -0.02888 D4 2.08953 -0.00259 -0.00000 -0.00104 -0.00104 2.08849 D5 -2.14557 -0.00258 -0.00000 -0.00086 -0.00086 -2.14642 D6 2.99070 0.00258 0.00000 -0.00036 -0.00035 2.99035 D7 -1.17480 0.00256 0.00000 -0.00068 -0.00068 -1.17547 D8 0.87329 0.00257 0.00000 -0.00049 -0.00049 0.87280 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001070 0.001800 YES RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.865910D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2061 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3761 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9724 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0956 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0953 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7993 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 125.6841 -DE/DX = 0.0007 ! ! A3 A(3,2,5) 111.1272 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 108.5397 -DE/DX = 0.0 ! ! A5 A(2,5,6) 110.0316 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.9594 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.6014 -DE/DX = 0.0 ! ! A8 A(6,5,7) 110.0171 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.1902 -DE/DX = 0.0 ! ! A10 A(7,5,8) 106.9924 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -48.0002 -DE/DX = 0.0131 ! ! D2 D(5,2,3,4) 138.7939 -DE/DX = 0.008 ! ! D3 D(1,2,5,6) -1.6132 -DE/DX = -0.0026 ! ! D4 D(1,2,5,7) 119.7213 -DE/DX = -0.0026 ! ! D5 D(1,2,5,8) -122.9319 -DE/DX = -0.0026 ! ! D6 D(3,2,5,6) 171.3545 -DE/DX = 0.0026 ! ! D7 D(3,2,5,7) -67.3109 -DE/DX = 0.0026 ! ! D8 D(3,2,5,8) 50.0359 -DE/DX = 0.0026 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01247827 RMS(Int)= 0.01292031 Iteration 2 RMS(Cart)= 0.00045807 RMS(Int)= 0.01291427 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.01291427 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01291427 Iteration 1 RMS(Cart)= 0.00466462 RMS(Int)= 0.00491882 Iteration 2 RMS(Cart)= 0.00176671 RMS(Int)= 0.00546814 Iteration 3 RMS(Cart)= 0.00067207 RMS(Int)= 0.00592312 Iteration 4 RMS(Cart)= 0.00025610 RMS(Int)= 0.00612352 Iteration 5 RMS(Cart)= 0.00009765 RMS(Int)= 0.00620338 Iteration 6 RMS(Cart)= 0.00003724 RMS(Int)= 0.00623432 Iteration 7 RMS(Cart)= 0.00001421 RMS(Int)= 0.00624619 Iteration 8 RMS(Cart)= 0.00000542 RMS(Int)= 0.00625072 Iteration 9 RMS(Cart)= 0.00000207 RMS(Int)= 0.00625246 Iteration 10 RMS(Cart)= 0.00000079 RMS(Int)= 0.00625312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.065160 -0.467244 0.022429 2 6 0 -0.016849 -0.106490 1.172338 3 8 0 1.162273 0.231660 1.795812 4 1 0 1.843502 -0.413361 1.539546 5 6 0 -1.201088 0.140455 2.073210 6 1 0 -2.128772 -0.006624 1.519107 7 1 0 -1.165751 -0.538807 2.932076 8 1 0 -1.155122 1.160411 2.469668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206137 0.000000 3 O 2.267145 1.376007 0.000000 4 H 2.438757 1.920915 0.972521 0.000000 5 C 2.421845 1.508302 2.381333 3.140229 0.000000 6 H 2.590505 2.142532 3.311242 3.993095 1.090531 7 H 3.111666 2.145589 2.702668 3.318204 1.095580 8 H 3.134686 2.140974 2.585920 3.511926 1.095263 6 7 8 6 H 0.000000 7 H 1.790840 0.000000 8 H 1.792632 1.761044 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9962918 9.4411470 5.2784777 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3093710688 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.018811 -0.012252 0.014707 Rot= 0.999993 0.000609 0.002962 0.002338 Ang= 0.44 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.072605526 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000586361 -0.008707139 0.002153790 2 6 0.001756268 0.011896204 -0.004370112 3 8 -0.005064820 -0.011206859 0.012645014 4 1 0.002329232 0.006356603 -0.009796848 5 6 0.000326832 0.001631292 -0.000391224 6 1 0.000112668 0.000103263 -0.000093104 7 1 0.000249824 -0.000098388 -0.000300595 8 1 -0.000296366 0.000025024 0.000153077 ------------------------------------------------------------------- Cartesian Forces: Max 0.012645014 RMS 0.005403235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011911617 RMS 0.003132200 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 54 out of 61 All 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 0.03847 0.05946 0.06911 0.12161 Eigenvalues --- 0.13139 0.13219 0.15091 0.20476 0.24543 Eigenvalues --- 0.32848 0.34123 0.34344 0.34948 0.37657 Eigenvalues --- 0.53777 0.922441000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.56596483D-04 EMin= 1.49475110D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01322372 RMS(Int)= 0.00012787 Iteration 2 RMS(Cart)= 0.00015031 RMS(Int)= 0.00006038 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006038 Iteration 1 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000519 Iteration 2 RMS(Cart)= 0.00000186 RMS(Int)= 0.00000577 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.27927 0.00053 0.00000 0.00137 0.00137 2.28064 R2 2.60028 -0.00225 0.00000 -0.00623 -0.00623 2.59404 R3 2.85028 -0.00041 0.00000 -0.00017 -0.00017 2.85011 R4 1.83780 -0.00000 0.00000 0.00074 0.00074 1.83854 R5 2.06081 -0.00006 0.00000 -0.00014 -0.00014 2.06067 R6 2.07035 -0.00017 0.00000 -0.00008 -0.00008 2.07027 R7 2.06975 0.00007 0.00000 -0.00024 -0.00024 2.06951 A1 2.14100 0.00066 0.00000 0.00258 0.00240 2.14341 A2 2.19809 0.00020 0.00000 -0.00272 -0.00289 2.19520 A3 1.94115 -0.00062 0.00000 -0.00229 -0.00246 1.93869 A4 1.89427 -0.00171 0.00000 -0.00783 -0.00783 1.88644 A5 1.92021 -0.00019 0.00000 -0.00148 -0.00149 1.91872 A6 1.91919 -0.00058 0.00000 -0.00082 -0.00082 1.91837 A7 1.91316 0.00062 0.00000 0.00191 0.00191 1.91507 A8 1.91999 0.00024 0.00000 -0.00086 -0.00086 1.91912 A9 1.92327 -0.00016 0.00000 0.00024 0.00024 1.92351 A10 1.86738 0.00007 0.00000 0.00110 0.00110 1.86848 D1 -0.73304 0.01191 0.00000 0.00000 0.00000 -0.73304 D2 2.48653 0.00878 0.00000 0.03228 0.03234 2.51887 D3 -0.04952 -0.00160 0.00000 0.00465 0.00462 -0.04490 D4 2.06784 -0.00180 0.00000 0.00208 0.00206 2.06990 D5 -2.16707 -0.00169 0.00000 0.00407 0.00404 -2.16302 D6 3.01099 0.00168 0.00000 -0.02862 -0.02860 2.98239 D7 -1.15483 0.00149 0.00000 -0.03119 -0.03116 -1.18599 D8 0.89344 0.00159 0.00000 -0.02920 -0.02918 0.86426 Item Value Threshold Converged? Maximum Force 0.002245 0.000450 NO RMS Force 0.000813 0.000300 NO Maximum Displacement 0.028245 0.001800 NO RMS Displacement 0.013248 0.001200 NO Predicted change in Energy=-7.944452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.065062 -0.475015 0.026650 2 6 0 -0.014756 -0.120899 1.179296 3 8 0 1.158013 0.235204 1.797466 4 1 0 1.845624 -0.398414 1.528615 5 6 0 -1.200493 0.139728 2.074172 6 1 0 -2.126073 0.005111 1.513565 7 1 0 -1.179151 -0.543442 2.930343 8 1 0 -1.145069 1.157727 2.474079 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206865 0.000000 3 O 2.266299 1.372709 0.000000 4 H 2.431561 1.913126 0.972914 0.000000 5 C 2.420632 1.508211 2.376601 3.141028 0.000000 6 H 2.586349 2.141326 3.304356 3.992172 1.090460 7 H 3.110837 2.144883 2.711464 3.336935 1.095538 8 H 3.134035 2.142185 2.571584 3.501389 1.095135 6 7 8 6 H 0.000000 7 H 1.790204 0.000000 8 H 1.792619 1.761622 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0082850 9.4642875 5.2875832 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3944099112 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.52D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= -0.000552 -0.016103 0.004452 Rot= 0.999998 0.001992 0.000102 -0.000813 Ang= 0.25 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.072684407 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001368172 -0.010244078 0.003102768 2 6 -0.001411668 0.016650189 -0.006559286 3 8 -0.002657687 -0.013291581 0.012720970 4 1 0.002761794 0.006900630 -0.009212279 5 6 -0.000047764 0.000014973 -0.000052552 6 1 -0.000001801 -0.000005737 0.000003040 7 1 -0.000008835 -0.000014126 -0.000001819 8 1 -0.000002210 -0.000010271 -0.000000842 ------------------------------------------------------------------- Cartesian Forces: Max 0.016650189 RMS 0.006206034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012817503 RMS 0.003256157 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 54 out of 61 All 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-05 DEPred=-7.94D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 6.21D-02 DXNew= 4.6470D-01 1.8637D-01 Trust test= 9.93D-01 RLast= 6.21D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.03885 0.05944 0.06915 0.12163 Eigenvalues --- 0.13137 0.13210 0.15082 0.20448 0.24602 Eigenvalues --- 0.32875 0.34126 0.34344 0.34957 0.37657 Eigenvalues --- 0.53779 0.922491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.21737855D-07 EMin= 1.49189941D-03 Quartic linear search produced a step of -0.00064. Iteration 1 RMS(Cart)= 0.00048790 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000025 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28064 -0.00001 -0.00000 0.00002 0.00002 2.28066 R2 2.59404 0.00001 0.00000 -0.00016 -0.00015 2.59389 R3 2.85011 0.00001 0.00000 0.00011 0.00011 2.85022 R4 1.83854 0.00000 -0.00000 0.00001 0.00001 1.83855 R5 2.06067 0.00000 0.00000 -0.00001 -0.00001 2.06066 R6 2.07027 0.00001 0.00000 0.00004 0.00004 2.07031 R7 2.06951 -0.00001 0.00000 -0.00003 -0.00003 2.06947 A1 2.14341 -0.00031 -0.00000 0.00039 0.00039 2.14380 A2 2.19520 0.00061 0.00000 -0.00081 -0.00081 2.19439 A3 1.93869 0.00022 0.00000 0.00045 0.00045 1.93914 A4 1.88644 0.00000 0.00001 0.00004 0.00004 1.88648 A5 1.91872 -0.00000 0.00000 -0.00018 -0.00018 1.91854 A6 1.91837 -0.00000 0.00000 0.00001 0.00001 1.91839 A7 1.91507 0.00001 -0.00000 0.00024 0.00024 1.91531 A8 1.91912 -0.00001 0.00000 -0.00016 -0.00016 1.91897 A9 1.92351 0.00000 -0.00000 0.00008 0.00008 1.92359 A10 1.86848 0.00000 -0.00000 0.00001 0.00001 1.86849 D1 -0.73304 0.01282 -0.00000 0.00000 0.00000 -0.73304 D2 2.51887 0.00787 -0.00002 -0.00020 -0.00022 2.51865 D3 -0.04490 -0.00252 -0.00000 -0.00073 -0.00073 -0.04563 D4 2.06990 -0.00254 -0.00000 -0.00104 -0.00104 2.06886 D5 -2.16302 -0.00253 -0.00000 -0.00087 -0.00088 -2.16390 D6 2.98239 0.00253 0.00002 -0.00043 -0.00041 2.98198 D7 -1.18599 0.00252 0.00002 -0.00073 -0.00071 -1.18671 D8 0.86426 0.00252 0.00002 -0.00057 -0.00055 0.86371 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.000972 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.473622D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2069 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3727 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9729 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0905 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0951 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.8081 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 125.7757 -DE/DX = 0.0006 ! ! A3 A(3,2,5) 111.0788 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 108.0848 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.9346 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.9147 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.7254 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9577 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.2089 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.0558 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -42.0001 -DE/DX = 0.0128 ! ! D2 D(5,2,3,4) 144.3207 -DE/DX = 0.0079 ! ! D3 D(1,2,5,6) -2.5726 -DE/DX = -0.0025 ! ! D4 D(1,2,5,7) 118.5966 -DE/DX = -0.0025 ! ! D5 D(1,2,5,8) -123.9322 -DE/DX = -0.0025 ! ! D6 D(3,2,5,6) 170.8783 -DE/DX = 0.0025 ! ! D7 D(3,2,5,7) -67.9525 -DE/DX = 0.0025 ! ! D8 D(3,2,5,8) 49.5187 -DE/DX = 0.0025 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01219709 RMS(Int)= 0.01292660 Iteration 2 RMS(Cart)= 0.00046787 RMS(Int)= 0.01292051 Iteration 3 RMS(Cart)= 0.00000499 RMS(Int)= 0.01292051 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01292051 Iteration 1 RMS(Cart)= 0.00456615 RMS(Int)= 0.00492531 Iteration 2 RMS(Cart)= 0.00173129 RMS(Int)= 0.00547548 Iteration 3 RMS(Cart)= 0.00065916 RMS(Int)= 0.00593155 Iteration 4 RMS(Cart)= 0.00025136 RMS(Int)= 0.00613259 Iteration 5 RMS(Cart)= 0.00009591 RMS(Int)= 0.00621277 Iteration 6 RMS(Cart)= 0.00003661 RMS(Int)= 0.00624385 Iteration 7 RMS(Cart)= 0.00001397 RMS(Int)= 0.00625578 Iteration 8 RMS(Cart)= 0.00000533 RMS(Int)= 0.00626034 Iteration 9 RMS(Cart)= 0.00000204 RMS(Int)= 0.00626209 Iteration 10 RMS(Cart)= 0.00000078 RMS(Int)= 0.00626275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.054385 -0.486698 0.036864 2 6 0 -0.014614 -0.115001 1.184398 3 8 0 1.158171 0.215938 1.816235 4 1 0 1.853686 -0.384344 1.495699 5 6 0 -1.204418 0.143055 2.074711 6 1 0 -2.127371 0.008981 1.509672 7 1 0 -1.186529 -0.542086 2.929414 8 1 0 -1.151509 1.160155 2.477192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.206886 0.000000 3 O 2.264983 1.372648 0.000000 4 H 2.404040 1.913112 0.973049 0.000000 5 C 2.423217 1.508272 2.377803 3.156803 0.000000 6 H 2.590778 2.141242 3.306297 4.000465 1.090453 7 H 3.106713 2.144963 2.703957 3.365015 1.095562 8 H 3.141816 2.142398 2.581284 3.518523 1.095119 6 7 8 6 H 0.000000 7 H 1.790119 0.000000 8 H 1.792653 1.761634 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0486191 9.4383189 5.2817797 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.3913059371 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.018138 -0.012916 0.013986 Rot= 0.999992 0.000488 0.002844 0.002607 Ang= 0.45 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.074729583 A.U. after 11 cycles NFock= 11 Conv=0.48D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000537494 -0.008272588 0.002152937 2 6 0.001683869 0.011577040 -0.004093771 3 8 -0.004406456 -0.011598897 0.011329845 4 1 0.001834379 0.006767768 -0.008808274 5 6 0.000300479 0.001530554 -0.000355911 6 1 0.000102095 0.000079602 -0.000075573 7 1 0.000229497 -0.000100831 -0.000279222 8 1 -0.000281358 0.000017352 0.000129967 ------------------------------------------------------------------- Cartesian Forces: Max 0.011598897 RMS 0.005159421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011322897 RMS 0.002975570 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 55 out of 61 All 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 0.03885 0.05943 0.06916 0.12160 Eigenvalues --- 0.13137 0.13208 0.15084 0.20461 0.24609 Eigenvalues --- 0.32907 0.34127 0.34360 0.34958 0.37686 Eigenvalues --- 0.53780 0.922491000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.32364496D-04 EMin= 1.49179015D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01181239 RMS(Int)= 0.00010262 Iteration 2 RMS(Cart)= 0.00012361 RMS(Int)= 0.00004905 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004905 Iteration 1 RMS(Cart)= 0.00000347 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000418 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000453 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28068 0.00048 0.00000 0.00131 0.00131 2.28200 R2 2.59393 -0.00220 0.00000 -0.00601 -0.00601 2.58792 R3 2.85022 -0.00036 0.00000 -0.00013 -0.00013 2.85009 R4 1.83880 0.00004 0.00000 0.00079 0.00079 1.83959 R5 2.06066 -0.00006 0.00000 -0.00012 -0.00012 2.06054 R6 2.07031 -0.00015 0.00000 -0.00007 -0.00007 2.07024 R7 2.06947 0.00005 0.00000 -0.00026 -0.00026 2.06922 A1 2.14132 0.00048 0.00000 0.00177 0.00163 2.14295 A2 2.19933 0.00020 0.00000 -0.00234 -0.00248 2.19685 A3 1.94017 -0.00048 0.00000 -0.00140 -0.00154 1.93863 A4 1.88635 -0.00168 0.00000 -0.00797 -0.00797 1.87838 A5 1.91854 -0.00017 0.00000 -0.00143 -0.00144 1.91710 A6 1.91839 -0.00054 0.00000 -0.00079 -0.00079 1.91760 A7 1.91531 0.00058 0.00000 0.00192 0.00192 1.91723 A8 1.91897 0.00021 0.00000 -0.00095 -0.00095 1.91801 A9 1.92359 -0.00015 0.00000 0.00020 0.00021 1.92380 A10 1.86849 0.00007 0.00000 0.00112 0.00112 1.86961 D1 -0.62832 0.01132 0.00000 0.00000 0.00000 -0.62832 D2 2.58311 0.00829 0.00000 0.02921 0.02925 2.61236 D3 -0.06629 -0.00153 0.00000 0.00514 0.00512 -0.06117 D4 2.04820 -0.00173 0.00000 0.00253 0.00252 2.05072 D5 -2.18456 -0.00162 0.00000 0.00457 0.00456 -2.18001 D6 3.00263 0.00163 0.00000 -0.02505 -0.02503 2.97760 D7 -1.16605 0.00144 0.00000 -0.02766 -0.02764 -1.19369 D8 0.88437 0.00154 0.00000 -0.02562 -0.02560 0.85877 Item Value Threshold Converged? Maximum Force 0.002202 0.000450 NO RMS Force 0.000763 0.000300 NO Maximum Displacement 0.025190 0.001800 NO RMS Displacement 0.011829 0.001200 NO Predicted change in Energy=-6.696364D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.053677 -0.493379 0.040949 2 6 0 -0.012505 -0.127911 1.191163 3 8 0 1.154848 0.218744 1.817710 4 1 0 1.854264 -0.371014 1.485079 5 6 0 -1.203791 0.142492 2.075693 6 1 0 -2.124420 0.018986 1.504609 7 1 0 -1.198615 -0.545803 2.927983 8 1 0 -1.143072 1.157886 2.481000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207582 0.000000 3 O 2.263743 1.369468 0.000000 4 H 2.395981 1.905339 0.973469 0.000000 5 C 2.422246 1.508202 2.373930 3.156614 0.000000 6 H 2.587044 2.140096 3.300232 3.997801 1.090389 7 H 3.106219 2.144303 2.712199 3.381212 1.095525 8 H 3.141227 2.143626 2.569508 3.509048 1.094982 6 7 8 6 H 0.000000 7 H 1.789440 0.000000 8 H 1.792618 1.762225 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0648853 9.4558199 5.2902280 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4721562345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000227 -0.014295 0.004256 Rot= 0.999998 0.001741 0.000125 -0.000666 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.074796147 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.001142495 -0.009639668 0.003039105 2 6 -0.001216292 0.015808578 -0.006201294 3 8 -0.002103699 -0.013395825 0.011368406 4 1 0.002227973 0.007241113 -0.008157594 5 6 -0.000040681 0.000013133 -0.000049223 6 1 -0.000001109 -0.000006142 0.000002544 7 1 -0.000006412 -0.000012536 -0.000000688 8 1 -0.000002274 -0.000008654 -0.000001256 ------------------------------------------------------------------- Cartesian Forces: Max 0.015808578 RMS 0.005882084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012084330 RMS 0.003071193 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 55 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -6.66D-05 DEPred=-6.70D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 5.55D-02 DXNew= 4.6470D-01 1.6639D-01 Trust test= 9.94D-01 RLast= 5.55D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.03916 0.05941 0.06920 0.12159 Eigenvalues --- 0.13130 0.13201 0.15073 0.20437 0.24664 Eigenvalues --- 0.32920 0.34130 0.34355 0.34968 0.37724 Eigenvalues --- 0.53782 0.922541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.61779368D-07 EMin= 1.49015125D-03 Quartic linear search produced a step of -0.00090. Iteration 1 RMS(Cart)= 0.00036149 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Iteration 1 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28200 -0.00002 -0.00000 0.00001 0.00001 2.28201 R2 2.58792 0.00002 0.00001 -0.00011 -0.00011 2.58781 R3 2.85009 0.00001 0.00000 0.00008 0.00008 2.85017 R4 1.83959 0.00000 -0.00000 0.00001 0.00001 1.83960 R5 2.06054 0.00000 0.00000 -0.00001 -0.00001 2.06052 R6 2.07024 0.00001 0.00000 0.00004 0.00004 2.07028 R7 2.06922 -0.00001 0.00000 -0.00002 -0.00002 2.06919 A1 2.14295 -0.00026 -0.00000 0.00033 0.00032 2.14328 A2 2.19685 0.00052 0.00000 -0.00070 -0.00070 2.19615 A3 1.93863 0.00019 0.00000 0.00040 0.00040 1.93902 A4 1.87838 -0.00000 0.00001 0.00001 0.00001 1.87839 A5 1.91710 -0.00000 0.00000 -0.00016 -0.00016 1.91694 A6 1.91760 -0.00000 0.00000 0.00002 0.00002 1.91762 A7 1.91723 0.00001 -0.00000 0.00019 0.00019 1.91742 A8 1.91801 -0.00001 0.00000 -0.00012 -0.00012 1.91790 A9 1.92380 0.00000 -0.00000 0.00007 0.00007 1.92387 A10 1.86961 0.00000 -0.00000 0.00001 0.00000 1.86961 D1 -0.62832 0.01208 -0.00000 0.00000 0.00000 -0.62832 D2 2.61236 0.00744 -0.00003 -0.00014 -0.00016 2.61220 D3 -0.06117 -0.00238 -0.00000 -0.00038 -0.00038 -0.06155 D4 2.05072 -0.00239 -0.00000 -0.00061 -0.00062 2.05010 D5 -2.18001 -0.00239 -0.00000 -0.00048 -0.00048 -2.18049 D6 2.97760 0.00239 0.00002 -0.00016 -0.00014 2.97747 D7 -1.19369 0.00238 0.00002 -0.00040 -0.00037 -1.19406 D8 0.85877 0.00238 0.00002 -0.00026 -0.00024 0.85853 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000826 0.001800 YES RMS Displacement 0.000362 0.001200 YES Predicted change in Energy=-1.027429D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2076 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3695 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9735 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0904 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R7 R(5,8) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7822 -DE/DX = -0.0003 ! ! A2 A(1,2,5) 125.8701 -DE/DX = 0.0005 ! ! A3 A(3,2,5) 111.0752 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 107.6232 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.8419 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.8703 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.849 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.8942 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.2256 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.1206 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -36.0001 -DE/DX = 0.0121 ! ! D2 D(5,2,3,4) 149.6772 -DE/DX = 0.0074 ! ! D3 D(1,2,5,6) -3.5049 -DE/DX = -0.0024 ! ! D4 D(1,2,5,7) 117.4976 -DE/DX = -0.0024 ! ! D5 D(1,2,5,8) -124.9051 -DE/DX = -0.0024 ! ! D6 D(3,2,5,6) 170.6042 -DE/DX = 0.0024 ! ! D7 D(3,2,5,7) -68.3933 -DE/DX = 0.0024 ! ! D8 D(3,2,5,8) 49.204 -DE/DX = 0.0024 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01193616 RMS(Int)= 0.01293485 Iteration 2 RMS(Cart)= 0.00047665 RMS(Int)= 0.01292870 Iteration 3 RMS(Cart)= 0.00000489 RMS(Int)= 0.01292870 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01292870 Iteration 1 RMS(Cart)= 0.00447869 RMS(Int)= 0.00493373 Iteration 2 RMS(Cart)= 0.00170072 RMS(Int)= 0.00548501 Iteration 3 RMS(Cart)= 0.00064825 RMS(Int)= 0.00594248 Iteration 4 RMS(Cart)= 0.00024744 RMS(Int)= 0.00614434 Iteration 5 RMS(Cart)= 0.00009450 RMS(Int)= 0.00622492 Iteration 6 RMS(Cart)= 0.00003610 RMS(Int)= 0.00625619 Iteration 7 RMS(Cart)= 0.00001379 RMS(Int)= 0.00626820 Iteration 8 RMS(Cart)= 0.00000527 RMS(Int)= 0.00627280 Iteration 9 RMS(Cart)= 0.00000201 RMS(Int)= 0.00627456 Iteration 10 RMS(Cart)= 0.00000077 RMS(Int)= 0.00627523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.044373 -0.505200 0.050581 2 6 0 -0.012371 -0.122788 1.195583 3 8 0 1.155062 0.197527 1.835776 4 1 0 1.861041 -0.354047 1.454643 5 6 0 -1.207177 0.145677 2.076021 6 1 0 -2.125442 0.023486 1.500873 7 1 0 -1.205565 -0.544718 2.926652 8 1 0 -1.148142 1.160063 2.484057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.207598 0.000000 3 O 2.262607 1.369433 0.000000 4 H 2.371674 1.905325 0.973603 0.000000 5 C 2.424492 1.508246 2.374991 3.170141 0.000000 6 H 2.591081 2.140015 3.302144 4.004586 1.090383 7 H 3.101888 2.144373 2.704348 3.406939 1.095546 8 H 3.148526 2.143793 2.579049 3.522415 1.094970 6 7 8 6 H 0.000000 7 H 1.789378 0.000000 8 H 1.792644 1.762234 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1008817 9.4334138 5.2849837 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.4700555939 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.017310 -0.013240 0.013173 Rot= 0.999992 0.000320 0.002708 0.002887 Ang= 0.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.076691211 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000440262 -0.007461399 0.002022490 2 6 0.001601675 0.010580244 -0.003594362 3 8 -0.003661400 -0.011277013 0.009603050 4 1 0.001318532 0.006757004 -0.007503278 5 6 0.000266045 0.001435066 -0.000324560 6 1 0.000088988 0.000056744 -0.000058636 7 1 0.000211826 -0.000101319 -0.000255670 8 1 -0.000265929 0.000010673 0.000110964 ------------------------------------------------------------------- Cartesian Forces: Max 0.011277013 RMS 0.004682980 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010266145 RMS 0.002700827 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 56 out of 61 All 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 0.03917 0.05940 0.06921 0.12155 Eigenvalues --- 0.13131 0.13199 0.15074 0.20445 0.24670 Eigenvalues --- 0.32949 0.34131 0.34370 0.34968 0.37750 Eigenvalues --- 0.53782 0.922541000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.09782792D-04 EMin= 1.49011260D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01020227 RMS(Int)= 0.00008123 Iteration 2 RMS(Cart)= 0.00009833 RMS(Int)= 0.00003989 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003989 Iteration 1 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000281 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28203 0.00043 0.00000 0.00122 0.00122 2.28325 R2 2.58785 -0.00207 0.00000 -0.00555 -0.00555 2.58230 R3 2.85017 -0.00030 0.00000 -0.00011 -0.00011 2.85006 R4 1.83984 0.00007 0.00000 0.00080 0.00080 1.84064 R5 2.06053 -0.00005 0.00000 -0.00010 -0.00010 2.06042 R6 2.07028 -0.00013 0.00000 -0.00007 -0.00007 2.07021 R7 2.06919 0.00004 0.00000 -0.00025 -0.00025 2.06894 A1 2.14114 0.00033 0.00000 0.00101 0.00089 2.14203 A2 2.20045 0.00018 0.00000 -0.00190 -0.00201 2.19844 A3 1.93992 -0.00035 0.00000 -0.00062 -0.00073 1.93919 A4 1.87826 -0.00159 0.00000 -0.00774 -0.00774 1.87052 A5 1.91694 -0.00014 0.00000 -0.00134 -0.00134 1.91560 A6 1.91762 -0.00051 0.00000 -0.00072 -0.00072 1.91690 A7 1.91742 0.00055 0.00000 0.00183 0.00183 1.91925 A8 1.91790 0.00018 0.00000 -0.00094 -0.00094 1.91695 A9 1.92387 -0.00013 0.00000 0.00014 0.00014 1.92400 A10 1.86961 0.00007 0.00000 0.00109 0.00109 1.87071 D1 -0.52360 0.01027 0.00000 0.00000 -0.00000 -0.52360 D2 2.67677 0.00753 0.00000 0.02646 0.02649 2.70326 D3 -0.08223 -0.00137 0.00000 0.00664 0.00663 -0.07561 D4 2.02942 -0.00156 0.00000 0.00415 0.00414 2.03357 D5 -2.20117 -0.00146 0.00000 0.00615 0.00614 -2.19503 D6 2.99814 0.00149 0.00000 -0.02080 -0.02079 2.97736 D7 -1.17338 0.00130 0.00000 -0.02328 -0.02327 -1.19665 D8 0.87921 0.00140 0.00000 -0.02128 -0.02127 0.85794 Item Value Threshold Converged? Maximum Force 0.002073 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.021799 0.001800 NO RMS Displacement 0.010212 0.001200 NO Predicted change in Energy=-5.533927D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.043144 -0.510136 0.054221 2 6 0 -0.010346 -0.134231 1.202036 3 8 0 1.152641 0.199203 1.837322 4 1 0 1.860436 -0.342512 1.444516 5 6 0 -1.206585 0.145220 2.076995 6 1 0 -2.122456 0.031424 1.496437 7 1 0 -1.216087 -0.547313 2.925789 8 1 0 -1.141426 1.158345 2.486869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208246 0.000000 3 O 2.261087 1.366494 0.000000 4 H 2.363183 1.897894 0.974025 0.000000 5 C 2.423778 1.508189 2.371983 3.169310 0.000000 6 H 2.587820 2.138953 3.297061 4.000743 1.090329 7 H 3.102108 2.143775 2.711626 3.420687 1.095510 8 H 3.147670 2.144969 2.569943 3.514292 1.094836 6 7 8 6 H 0.000000 7 H 1.788711 0.000000 8 H 1.792575 1.762809 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1200425 9.4455309 5.2925075 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5439068668 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.51D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001071 -0.011467 0.004052 Rot= 0.999999 0.001309 0.000176 -0.000452 Ang= 0.16 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.076746233 A.U. after 11 cycles NFock= 11 Conv=0.35D-08 -V/T= 2.0088 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000867480 -0.008675046 0.002833385 2 6 -0.000940575 0.014334355 -0.005586175 3 8 -0.001563873 -0.012781785 0.009616887 4 1 0.001676473 0.007135661 -0.006821009 5 6 -0.000034283 0.000013267 -0.000045603 6 1 0.000000321 -0.000007850 0.000002256 7 1 -0.000003586 -0.000011035 0.000001850 8 1 -0.000001958 -0.000007566 -0.000001591 ------------------------------------------------------------------- Cartesian Forces: Max 0.014334355 RMS 0.005323545 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010893089 RMS 0.002769784 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 56 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -5.50D-05 DEPred=-5.53D-05 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 4.83D-02 DXNew= 4.6470D-01 1.4488D-01 Trust test= 9.94D-01 RLast= 4.83D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.03949 0.05938 0.06924 0.12145 Eigenvalues --- 0.13119 0.13194 0.15059 0.20423 0.24716 Eigenvalues --- 0.32948 0.34135 0.34362 0.34979 0.37804 Eigenvalues --- 0.53783 0.922591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.14255731D-07 EMin= 1.49027402D-03 Quartic linear search produced a step of -0.00242. Iteration 1 RMS(Cart)= 0.00033885 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28325 -0.00002 -0.00000 0.00001 0.00001 2.28326 R2 2.58230 0.00002 0.00001 -0.00008 -0.00007 2.58223 R3 2.85006 0.00000 0.00000 0.00006 0.00006 2.85012 R4 1.84064 0.00000 -0.00000 0.00001 0.00001 1.84065 R5 2.06042 -0.00000 0.00000 -0.00001 -0.00001 2.06041 R6 2.07021 0.00001 0.00000 0.00003 0.00003 2.07024 R7 2.06894 -0.00001 0.00000 -0.00001 -0.00001 2.06893 A1 2.14203 -0.00020 -0.00000 0.00027 0.00027 2.14229 A2 2.19844 0.00039 0.00000 -0.00059 -0.00059 2.19785 A3 1.93919 0.00015 0.00000 0.00033 0.00033 1.93953 A4 1.87052 -0.00001 0.00002 -0.00007 -0.00005 1.87047 A5 1.91560 -0.00000 0.00000 -0.00014 -0.00013 1.91547 A6 1.91690 -0.00000 0.00000 0.00004 0.00004 1.91694 A7 1.91925 0.00001 -0.00000 0.00013 0.00013 1.91937 A8 1.91695 -0.00001 0.00000 -0.00006 -0.00006 1.91689 A9 1.92400 0.00000 -0.00000 0.00004 0.00004 1.92404 A10 1.87071 0.00000 -0.00000 -0.00001 -0.00001 1.87070 D1 -0.52360 0.01089 0.00000 0.00000 0.00000 -0.52360 D2 2.70326 0.00672 -0.00006 -0.00008 -0.00015 2.70311 D3 -0.07561 -0.00215 -0.00002 0.00029 0.00028 -0.07533 D4 2.03357 -0.00216 -0.00001 0.00016 0.00014 2.03371 D5 -2.19503 -0.00215 -0.00001 0.00025 0.00023 -2.19480 D6 2.97736 0.00216 0.00005 0.00043 0.00049 2.97784 D7 -1.19665 0.00215 0.00006 0.00030 0.00035 -1.19630 D8 0.85794 0.00215 0.00005 0.00039 0.00044 0.85838 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000339 0.001200 YES Predicted change in Energy=-8.616413D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2082 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3665 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.974 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0948 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.7291 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 125.9613 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 111.1075 -DE/DX = 0.0002 ! ! A4 A(2,3,4) 107.1729 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.7558 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.8303 -DE/DX = 0.0 ! ! A7 A(2,5,8) 109.9648 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.8333 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.2373 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.1835 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -30.0002 -DE/DX = 0.0109 ! ! D2 D(5,2,3,4) 154.8852 -DE/DX = 0.0067 ! ! D3 D(1,2,5,6) -4.3321 -DE/DX = -0.0021 ! ! D4 D(1,2,5,7) 116.5148 -DE/DX = -0.0022 ! ! D5 D(1,2,5,8) -125.7658 -DE/DX = -0.0022 ! ! D6 D(3,2,5,6) 170.59 -DE/DX = 0.0022 ! ! D7 D(3,2,5,7) -68.5631 -DE/DX = 0.0021 ! ! D8 D(3,2,5,8) 49.1563 -DE/DX = 0.0022 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01170369 RMS(Int)= 0.01294430 Iteration 2 RMS(Cart)= 0.00048427 RMS(Int)= 0.01293810 Iteration 3 RMS(Cart)= 0.00000477 RMS(Int)= 0.01293810 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01293810 Iteration 1 RMS(Cart)= 0.00440457 RMS(Int)= 0.00494295 Iteration 2 RMS(Cart)= 0.00167562 RMS(Int)= 0.00549545 Iteration 3 RMS(Cart)= 0.00063950 RMS(Int)= 0.00595444 Iteration 4 RMS(Cart)= 0.00024436 RMS(Int)= 0.00615718 Iteration 5 RMS(Cart)= 0.00009342 RMS(Int)= 0.00623820 Iteration 6 RMS(Cart)= 0.00003572 RMS(Int)= 0.00626966 Iteration 7 RMS(Cart)= 0.00001366 RMS(Int)= 0.00628176 Iteration 8 RMS(Cart)= 0.00000522 RMS(Int)= 0.00628640 Iteration 9 RMS(Cart)= 0.00000200 RMS(Int)= 0.00628818 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00628886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.035403 -0.521922 0.063118 2 6 0 -0.010196 -0.129794 1.205697 3 8 0 1.152858 0.176024 1.854583 4 1 0 1.865959 -0.322886 1.416908 5 6 0 -1.209393 0.148264 2.077097 6 1 0 -2.123183 0.036284 1.492932 7 1 0 -1.222368 -0.546324 2.924185 8 1 0 -1.145241 1.160352 2.489665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208258 0.000000 3 O 2.260185 1.366481 0.000000 4 H 2.342549 1.897854 0.974158 0.000000 5 C 2.425596 1.508220 2.372869 3.180506 0.000000 6 H 2.591292 2.138879 3.298903 4.006000 1.090322 7 H 3.097610 2.143841 2.703244 3.443772 1.095526 8 H 3.154349 2.145082 2.579436 3.523937 1.094828 6 7 8 6 H 0.000000 7 H 1.788682 0.000000 8 H 1.792589 1.762809 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1504889 9.4272964 5.2880194 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.5427412407 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.016305 -0.013243 0.012247 Rot= 0.999992 0.000110 0.002552 0.003177 Ang= 0.47 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.078415302 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000318006 -0.006297770 0.001755598 2 6 0.001485199 0.008930514 -0.002886923 3 8 -0.002888486 -0.010216682 0.007587937 4 1 0.000838420 0.006291166 -0.005982178 5 6 0.000225883 0.001352553 -0.000298682 6 1 0.000074488 0.000035137 -0.000042787 7 1 0.000197101 -0.000100213 -0.000229914 8 1 -0.000250613 0.000005296 0.000096950 ------------------------------------------------------------------- Cartesian Forces: Max 0.010216682 RMS 0.003987797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008775066 RMS 0.002316418 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 57 out of 61 All 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 0.03950 0.05937 0.06924 0.12142 Eigenvalues --- 0.13119 0.13190 0.15060 0.20426 0.24720 Eigenvalues --- 0.32972 0.34135 0.34376 0.34979 0.37828 Eigenvalues --- 0.53784 0.922591000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-8.97814501D-05 EMin= 1.49031276D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00844529 RMS(Int)= 0.00006550 Iteration 2 RMS(Cart)= 0.00007717 RMS(Int)= 0.00003308 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003308 Iteration 1 RMS(Cart)= 0.00000134 RMS(Int)= 0.00000151 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000168 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28328 0.00038 0.00000 0.00110 0.00110 2.28438 R2 2.58227 -0.00186 0.00000 -0.00490 -0.00490 2.57738 R3 2.85012 -0.00023 0.00000 -0.00009 -0.00009 2.85003 R4 1.84089 0.00008 0.00000 0.00075 0.00075 1.84165 R5 2.06041 -0.00004 0.00000 -0.00008 -0.00008 2.06033 R6 2.07024 -0.00012 0.00000 -0.00008 -0.00008 2.07017 R7 2.06893 0.00003 0.00000 -0.00023 -0.00023 2.06870 A1 2.14056 0.00019 0.00000 0.00032 0.00022 2.14079 A2 2.20137 0.00014 0.00000 -0.00141 -0.00150 2.19987 A3 1.94027 -0.00023 0.00000 0.00003 -0.00007 1.94020 A4 1.87033 -0.00143 0.00000 -0.00709 -0.00709 1.86324 A5 1.91547 -0.00012 0.00000 -0.00122 -0.00122 1.91425 A6 1.91694 -0.00048 0.00000 -0.00058 -0.00058 1.91636 A7 1.91937 0.00051 0.00000 0.00163 0.00163 1.92100 A8 1.91689 0.00016 0.00000 -0.00083 -0.00083 1.91606 A9 1.92404 -0.00012 0.00000 0.00003 0.00003 1.92408 A10 1.87070 0.00006 0.00000 0.00102 0.00102 1.87171 D1 -0.41888 0.00878 0.00000 0.00000 0.00000 -0.41888 D2 2.76781 0.00650 0.00000 0.02419 0.02421 2.79202 D3 -0.09603 -0.00112 0.00000 0.00950 0.00950 -0.08654 D4 2.01301 -0.00130 0.00000 0.00734 0.00733 2.02034 D5 -2.21550 -0.00121 0.00000 0.00920 0.00920 -2.20630 D6 2.99854 0.00125 0.00000 -0.01566 -0.01566 2.98289 D7 -1.17560 0.00107 0.00000 -0.01783 -0.01782 -1.19342 D8 0.87908 0.00116 0.00000 -0.01596 -0.01596 0.86312 Item Value Threshold Converged? Maximum Force 0.001861 0.000450 NO RMS Force 0.000628 0.000300 NO Maximum Displacement 0.019020 0.001800 NO RMS Displacement 0.008451 0.001200 NO Predicted change in Energy=-4.513448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.033791 -0.524287 0.065898 2 6 0 -0.008363 -0.139859 1.211702 3 8 0 1.151250 0.175992 1.856473 4 1 0 1.864585 -0.313259 1.407530 5 6 0 -1.208893 0.147840 2.078041 6 1 0 -2.120395 0.041716 1.489308 7 1 0 -1.231022 -0.547506 2.924266 8 1 0 -1.140339 1.159363 2.490966 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208841 0.000000 3 O 2.258511 1.363889 0.000000 4 H 2.334168 1.891124 0.974557 0.000000 5 C 2.425147 1.508173 2.370687 3.179380 0.000000 6 H 2.588507 2.137923 3.294920 4.001594 1.090277 7 H 3.099059 2.143349 2.709031 3.455161 1.095487 8 H 3.152789 2.146127 2.573126 3.517387 1.094707 6 7 8 6 H 0.000000 7 H 1.788091 0.000000 8 H 1.792474 1.763341 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1710083 9.4345106 5.2943919 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6070123993 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001987 -0.007350 0.003840 Rot= 1.000000 0.000640 0.000261 -0.000145 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.078460207 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000573273 -0.007380954 0.002481083 2 6 -0.000619732 0.012274540 -0.004736442 3 8 -0.001079723 -0.011440919 0.007598230 4 1 0.001153464 0.006558636 -0.005307666 5 6 -0.000028480 0.000015547 -0.000042212 6 1 0.000002799 -0.000010870 0.000002324 7 1 -0.000000181 -0.000009371 0.000006108 8 1 -0.000001420 -0.000006609 -0.000001426 ------------------------------------------------------------------- Cartesian Forces: Max 0.012274540 RMS 0.004549539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009282993 RMS 0.002361557 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 57 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.49D-05 DEPred=-4.51D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 4.14D-02 DXNew= 4.6470D-01 1.2430D-01 Trust test= 9.95D-01 RLast= 4.14D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00149 0.03989 0.05935 0.06925 0.12117 Eigenvalues --- 0.13100 0.13189 0.15041 0.20406 0.24750 Eigenvalues --- 0.32962 0.34139 0.34366 0.34989 0.37870 Eigenvalues --- 0.53783 0.922641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-9.91649769D-08 EMin= 1.49182662D-03 Quartic linear search produced a step of -0.00306. Iteration 1 RMS(Cart)= 0.00080051 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000010 Iteration 1 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28438 -0.00002 -0.00000 0.00000 -0.00000 2.28438 R2 2.57738 0.00001 0.00002 -0.00005 -0.00003 2.57734 R3 2.85003 -0.00000 0.00000 0.00004 0.00004 2.85007 R4 1.84165 -0.00000 -0.00000 0.00000 0.00000 1.84165 R5 2.06033 -0.00000 0.00000 -0.00002 -0.00002 2.06031 R6 2.07017 0.00001 0.00000 0.00002 0.00002 2.07019 R7 2.06870 -0.00001 0.00000 0.00000 0.00000 2.06870 A1 2.14079 -0.00013 -0.00000 0.00023 0.00023 2.14102 A2 2.19987 0.00026 0.00000 -0.00048 -0.00048 2.19939 A3 1.94020 0.00011 0.00000 0.00025 0.00025 1.94045 A4 1.86324 -0.00002 0.00002 -0.00017 -0.00015 1.86309 A5 1.91425 -0.00000 0.00000 -0.00011 -0.00010 1.91414 A6 1.91636 -0.00000 0.00000 0.00009 0.00009 1.91644 A7 1.92100 0.00001 -0.00000 0.00004 0.00003 1.92103 A8 1.91606 -0.00000 0.00000 0.00003 0.00003 1.91609 A9 1.92408 0.00000 -0.00000 -0.00000 -0.00000 1.92407 A10 1.87171 0.00000 -0.00000 -0.00004 -0.00004 1.87167 D1 -0.41888 0.00928 -0.00000 0.00000 0.00000 -0.41888 D2 2.79202 0.00573 -0.00007 -0.00001 -0.00008 2.79194 D3 -0.08654 -0.00183 -0.00003 0.00149 0.00146 -0.08508 D4 2.02034 -0.00184 -0.00002 0.00151 0.00148 2.02182 D5 -2.20630 -0.00184 -0.00003 0.00154 0.00151 -2.20479 D6 2.98289 0.00185 0.00005 0.00153 0.00158 2.98446 D7 -1.19342 0.00184 0.00005 0.00155 0.00161 -1.19182 D8 0.86312 0.00184 0.00005 0.00158 0.00163 0.86475 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001962 0.001800 NO RMS Displacement 0.000800 0.001200 YES Predicted change in Energy=-6.345149D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.034029 -0.523249 0.065735 2 6 0 -0.008206 -0.139551 1.211773 3 8 0 1.151495 0.175415 1.856781 4 1 0 1.864554 -0.313887 1.407455 5 6 0 -1.208888 0.147844 2.078037 6 1 0 -2.120285 0.040799 1.489322 7 1 0 -1.230593 -0.547015 2.924685 8 1 0 -1.141014 1.159643 2.490397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208840 0.000000 3 O 2.258637 1.363871 0.000000 4 H 2.334236 1.891009 0.974558 0.000000 5 C 2.424875 1.508193 2.370891 3.179453 0.000000 6 H 2.587897 2.137857 3.295100 4.001430 1.090269 7 H 3.099342 2.143437 2.708628 3.454890 1.095496 8 H 3.152226 2.146168 2.574058 3.518166 1.094708 6 7 8 6 H 0.000000 7 H 1.788111 0.000000 8 H 1.792466 1.763324 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1701213 9.4349450 5.2943286 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6065693830 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000169 0.001573 0.000154 Rot= 1.000000 -0.000254 0.000017 0.000117 Ang= -0.03 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.078460273 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000644507 -0.007377525 0.002460400 2 6 -0.000720916 0.012255134 -0.004716583 3 8 -0.001097914 -0.011452988 0.007557125 4 1 0.001170377 0.006566665 -0.005296740 5 6 0.000001818 0.000014433 -0.000005115 6 1 0.000001829 -0.000002545 0.000000138 7 1 0.000002704 -0.000003646 0.000000383 8 1 -0.000002405 0.000000473 0.000000392 ------------------------------------------------------------------- Cartesian Forces: Max 0.012255134 RMS 0.004545529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009283743 RMS 0.002361449 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 57 out of 61 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= -6.63D-08 DEPred=-6.35D-08 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.84D-03 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00123 0.04052 0.05930 0.06795 0.11952 Eigenvalues --- 0.13139 0.13700 0.14970 0.21550 0.25681 Eigenvalues --- 0.33398 0.34140 0.34604 0.35228 0.37741 Eigenvalues --- 0.53824 0.921401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.41783243D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.43092 -0.43092 Iteration 1 RMS(Cart)= 0.00031624 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000115 Iteration 1 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28438 -0.00000 -0.00000 -0.00000 -0.00000 2.28437 R2 2.57734 0.00000 -0.00001 0.00001 -0.00000 2.57734 R3 2.85007 -0.00000 0.00002 -0.00003 -0.00001 2.85006 R4 1.84165 0.00000 0.00000 -0.00000 -0.00000 1.84165 R5 2.06031 -0.00000 -0.00001 0.00000 -0.00000 2.06031 R6 2.07019 0.00000 0.00001 -0.00001 0.00000 2.07019 R7 2.06870 0.00000 0.00000 0.00000 0.00001 2.06870 A1 2.14102 -0.00020 0.00010 -0.00012 -0.00002 2.14100 A2 2.19939 0.00036 -0.00020 0.00019 -0.00002 2.19938 A3 1.94045 0.00007 0.00011 -0.00008 0.00003 1.94047 A4 1.86309 0.00001 -0.00006 0.00015 0.00008 1.86318 A5 1.91414 -0.00000 -0.00005 0.00002 -0.00002 1.91412 A6 1.91644 -0.00001 0.00004 -0.00003 0.00001 1.91645 A7 1.92103 0.00001 0.00001 -0.00001 0.00001 1.92104 A8 1.91609 0.00000 0.00001 0.00001 0.00002 1.91611 A9 1.92407 0.00000 -0.00000 -0.00002 -0.00002 1.92405 A10 1.87167 0.00000 -0.00002 0.00003 0.00001 1.87169 D1 -0.41888 0.00928 0.00000 0.00000 0.00000 -0.41888 D2 2.79194 0.00574 -0.00004 0.00019 0.00015 2.79209 D3 -0.08508 -0.00183 0.00063 0.00012 0.00075 -0.08433 D4 2.02182 -0.00183 0.00064 0.00012 0.00076 2.02259 D5 -2.20479 -0.00183 0.00065 0.00013 0.00079 -2.20401 D6 2.98446 0.00183 0.00068 -0.00008 0.00060 2.98506 D7 -1.19182 0.00183 0.00069 -0.00008 0.00061 -1.19121 D8 0.86475 0.00183 0.00070 -0.00007 0.00063 0.86538 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000838 0.001800 YES RMS Displacement 0.000316 0.001200 YES Predicted change in Energy=-3.281603D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2088 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3639 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9746 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0903 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0955 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.6713 -DE/DX = -0.0002 ! ! A2 A(1,2,5) 126.0159 -DE/DX = 0.0004 ! ! A3 A(3,2,5) 111.1794 -DE/DX = 0.0001 ! ! A4 A(2,3,4) 106.7474 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.6724 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.8041 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.0671 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.784 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.2413 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.239 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -24.0 -DE/DX = 0.0093 ! ! D2 D(5,2,3,4) 159.9664 -DE/DX = 0.0057 ! ! D3 D(1,2,5,6) -4.8746 -DE/DX = -0.0018 ! ! D4 D(1,2,5,7) 115.842 -DE/DX = -0.0018 ! ! D5 D(1,2,5,8) -126.3253 -DE/DX = -0.0018 ! ! D6 D(3,2,5,6) 170.9972 -DE/DX = 0.0018 ! ! D7 D(3,2,5,7) -68.2862 -DE/DX = 0.0018 ! ! D8 D(3,2,5,8) 49.5465 -DE/DX = 0.0018 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01150574 RMS(Int)= 0.01295310 Iteration 2 RMS(Cart)= 0.00049056 RMS(Int)= 0.01294685 Iteration 3 RMS(Cart)= 0.00000463 RMS(Int)= 0.01294685 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01294685 Iteration 1 RMS(Cart)= 0.00434537 RMS(Int)= 0.00495166 Iteration 2 RMS(Cart)= 0.00165633 RMS(Int)= 0.00550531 Iteration 3 RMS(Cart)= 0.00063293 RMS(Int)= 0.00596570 Iteration 4 RMS(Cart)= 0.00024209 RMS(Int)= 0.00616926 Iteration 5 RMS(Cart)= 0.00009263 RMS(Int)= 0.00625067 Iteration 6 RMS(Cart)= 0.00003545 RMS(Int)= 0.00628232 Iteration 7 RMS(Cart)= 0.00001357 RMS(Int)= 0.00629450 Iteration 8 RMS(Cart)= 0.00000519 RMS(Int)= 0.00629917 Iteration 9 RMS(Cart)= 0.00000199 RMS(Int)= 0.00630096 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00630164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.027794 -0.535293 0.073715 2 6 0 -0.008180 -0.135999 1.214544 3 8 0 1.151411 0.150458 1.872946 4 1 0 1.868951 -0.291392 1.383132 5 6 0 -1.211094 0.150726 2.077916 6 1 0 -2.120838 0.046255 1.486193 7 1 0 -1.236183 -0.546189 2.922781 8 1 0 -1.143240 1.161433 2.492959 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.208847 0.000000 3 O 2.257878 1.363893 0.000000 4 H 2.317693 1.891083 0.974687 0.000000 5 C 2.426446 1.508185 2.371379 3.188240 0.000000 6 H 2.591164 2.137834 3.296672 4.005377 1.090268 7 H 3.094753 2.143436 2.699643 3.475241 1.095498 8 H 3.158455 2.146168 2.583004 3.523594 1.094712 6 7 8 6 H 0.000000 7 H 1.788124 0.000000 8 H 1.792455 1.763337 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.1948990 9.4209358 5.2908385 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6067653429 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.49D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.015061 -0.013667 0.011082 Rot= 0.999991 -0.000034 0.002377 0.003426 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.079834603 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000195058 -0.004831013 0.001351304 2 6 0.001314681 0.006705585 -0.002015194 3 8 -0.002132448 -0.008434198 0.005428197 4 1 0.000431334 0.005361866 -0.004350598 5 6 0.000181581 0.001275222 -0.000272957 6 1 0.000059023 0.000016139 -0.000028409 7 1 0.000184635 -0.000094422 -0.000201402 8 1 -0.000233865 0.000000822 0.000089059 ------------------------------------------------------------------- Cartesian Forces: Max 0.008434198 RMS 0.003101432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006897305 RMS 0.001834969 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00123 0.04055 0.05929 0.06796 0.11946 Eigenvalues --- 0.13137 0.13701 0.14972 0.21543 0.25674 Eigenvalues --- 0.33405 0.34140 0.34616 0.35232 0.37772 Eigenvalues --- 0.53825 0.921401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-7.18707513D-05 EMin= 1.23206588D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00686607 RMS(Int)= 0.00005661 Iteration 2 RMS(Cart)= 0.00006361 RMS(Int)= 0.00002754 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002754 Iteration 1 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000101 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28439 0.00032 0.00000 0.00095 0.00095 2.28534 R2 2.57738 -0.00157 0.00000 -0.00407 -0.00407 2.57331 R3 2.85006 -0.00016 0.00000 -0.00000 -0.00000 2.85005 R4 1.84189 0.00007 0.00000 0.00065 0.00065 1.84254 R5 2.06031 -0.00004 0.00000 -0.00007 -0.00007 2.06023 R6 2.07019 -0.00010 0.00000 -0.00008 -0.00008 2.07011 R7 2.06871 0.00002 0.00000 -0.00019 -0.00019 2.06851 A1 2.13974 0.00007 0.00000 -0.00005 -0.00013 2.13962 A2 2.20198 0.00011 0.00000 -0.00111 -0.00119 2.20080 A3 1.94104 -0.00014 0.00000 0.00052 0.00044 1.94148 A4 1.86304 -0.00121 0.00000 -0.00630 -0.00630 1.85673 A5 1.91412 -0.00010 0.00000 -0.00106 -0.00106 1.91306 A6 1.91645 -0.00045 0.00000 -0.00034 -0.00034 1.91611 A7 1.92104 0.00047 0.00000 0.00131 0.00131 1.92235 A8 1.91611 0.00013 0.00000 -0.00063 -0.00063 1.91549 A9 1.92405 -0.00011 0.00000 -0.00006 -0.00006 1.92400 A10 1.87169 0.00005 0.00000 0.00082 0.00082 1.87251 D1 -0.31416 0.00690 0.00000 0.00000 -0.00000 -0.31416 D2 2.85691 0.00525 0.00000 0.02211 0.02212 2.87903 D3 -0.10505 -0.00078 0.00000 0.01319 0.01319 -0.09186 D4 2.00187 -0.00096 0.00000 0.01153 0.01153 2.01339 D5 -2.22473 -0.00088 0.00000 0.01311 0.01311 -2.21162 D6 3.00578 0.00093 0.00000 -0.00986 -0.00986 2.99592 D7 -1.17049 0.00076 0.00000 -0.01152 -0.01152 -1.18201 D8 0.88610 0.00083 0.00000 -0.00994 -0.00994 0.87616 Item Value Threshold Converged? Maximum Force 0.001571 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.016431 0.001800 NO RMS Displacement 0.006869 0.001200 NO Predicted change in Energy=-3.605176D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.026073 -0.534528 0.075300 2 6 0 -0.006555 -0.144694 1.219928 3 8 0 1.150543 0.148334 1.875357 4 1 0 1.867122 -0.283745 1.374849 5 6 0 -1.210708 0.150271 2.078781 6 1 0 -2.118421 0.048861 1.483489 7 1 0 -1.242721 -0.545764 2.924080 8 1 0 -1.140153 1.161265 2.492401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209349 0.000000 3 O 2.256309 1.361737 0.000000 4 H 2.309958 1.885206 0.975031 0.000000 5 C 2.426159 1.508183 2.369998 3.186993 0.000000 6 H 2.588679 2.137031 3.293870 4.000872 1.090229 7 H 3.097726 2.143151 2.703572 3.484235 1.095454 8 H 3.155831 2.147035 2.579546 3.518619 1.094609 6 7 8 6 H 0.000000 7 H 1.787661 0.000000 8 H 1.792304 1.763750 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2141264 9.4244052 5.2958155 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6586846566 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.002862 -0.002275 0.003600 Rot= 1.000000 -0.000197 0.000358 0.000227 Ang= -0.05 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.079870560 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000343658 -0.005789082 0.001990153 2 6 -0.000385771 0.009681898 -0.003663258 3 8 -0.000684986 -0.009411448 0.005413994 4 1 0.000724045 0.005511659 -0.003721277 5 6 -0.000005006 0.000028882 -0.000028887 6 1 0.000005045 -0.000012561 0.000002046 7 1 0.000007859 -0.000009194 0.000007662 8 1 -0.000004844 -0.000000154 -0.000000433 ------------------------------------------------------------------- Cartesian Forces: Max 0.009681898 RMS 0.003582412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007303221 RMS 0.001858596 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 58 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.60D-05 DEPred=-3.61D-05 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.69D-02 DXNew= 4.6470D-01 1.1062D-01 Trust test= 9.97D-01 RLast= 3.69D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00123 0.04069 0.05927 0.06792 0.11945 Eigenvalues --- 0.13135 0.13710 0.14935 0.21585 0.25774 Eigenvalues --- 0.33406 0.34142 0.34596 0.35275 0.37711 Eigenvalues --- 0.53826 0.921461000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.47542477D-07 EMin= 1.23058406D-03 Quartic linear search produced a step of -0.00141. Iteration 1 RMS(Cart)= 0.00200854 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000219 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 Iteration 1 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28534 -0.00002 -0.00000 -0.00002 -0.00002 2.28532 R2 2.57331 0.00001 0.00001 -0.00003 -0.00002 2.57329 R3 2.85005 -0.00001 0.00000 -0.00003 -0.00003 2.85002 R4 1.84254 -0.00000 -0.00000 -0.00001 -0.00001 1.84253 R5 2.06023 -0.00000 0.00000 -0.00001 -0.00001 2.06022 R6 2.07011 0.00001 0.00000 -0.00000 -0.00000 2.07011 R7 2.06851 -0.00000 0.00000 0.00004 0.00004 2.06855 A1 2.13962 -0.00011 0.00000 0.00008 0.00008 2.13969 A2 2.20080 0.00019 0.00000 -0.00024 -0.00024 2.20056 A3 1.94148 0.00006 -0.00000 0.00015 0.00015 1.94163 A4 1.85673 0.00002 0.00001 0.00011 0.00012 1.85685 A5 1.91306 -0.00001 0.00000 -0.00007 -0.00007 1.91298 A6 1.91611 -0.00001 0.00000 0.00013 0.00013 1.91624 A7 1.92235 0.00001 -0.00000 -0.00007 -0.00007 1.92228 A8 1.91549 0.00000 0.00000 0.00017 0.00018 1.91566 A9 1.92400 0.00000 0.00000 -0.00013 -0.00013 1.92386 A10 1.87251 0.00000 -0.00000 -0.00002 -0.00002 1.87248 D1 -0.31416 0.00730 0.00000 0.00000 0.00000 -0.31416 D2 2.87903 0.00452 -0.00003 0.00030 0.00027 2.87931 D3 -0.09186 -0.00143 -0.00002 0.00423 0.00421 -0.08766 D4 2.01339 -0.00144 -0.00002 0.00448 0.00446 2.01785 D5 -2.21162 -0.00144 -0.00002 0.00448 0.00447 -2.20716 D6 2.99592 0.00146 0.00001 0.00392 0.00393 2.99986 D7 -1.18201 0.00145 0.00002 0.00417 0.00419 -1.17782 D8 0.87616 0.00145 0.00001 0.00418 0.00419 0.88036 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.005212 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-9.902957D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.026175 -0.531770 0.074499 2 6 0 -0.006493 -0.144241 1.219895 3 8 0 1.150690 0.146586 1.876131 4 1 0 1.867110 -0.284994 1.374977 5 6 0 -1.210723 0.150210 2.078785 6 1 0 -2.118464 0.046700 1.483911 7 1 0 -1.241426 -0.544483 2.925233 8 1 0 -1.141486 1.161992 2.490754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209338 0.000000 3 O 2.256337 1.361727 0.000000 4 H 2.310124 1.885273 0.975026 0.000000 5 C 2.425987 1.508165 2.370095 3.187131 0.000000 6 H 2.588193 2.136957 3.294113 4.000836 1.090221 7 H 3.098980 2.143228 2.701927 3.483335 1.095453 8 H 3.154527 2.146983 2.581256 3.519997 1.094630 6 7 8 6 H 0.000000 7 H 1.787764 0.000000 8 H 1.792232 1.763751 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2139182 9.4247177 5.2958635 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6591414964 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000669 0.004190 0.000221 Rot= 1.000000 -0.000716 0.000104 0.000309 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.079870689 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000368376 -0.005806484 0.001951569 2 6 -0.000398645 0.009693745 -0.003652615 3 8 -0.000701771 -0.009410633 0.005407794 4 1 0.000722055 0.005514721 -0.003718260 5 6 0.000001352 0.000011546 0.000007492 6 1 0.000004844 -0.000004195 -0.000000126 7 1 0.000003672 0.000001181 0.000004166 8 1 0.000000117 0.000000119 -0.000000019 ------------------------------------------------------------------- Cartesian Forces: Max 0.009693745 RMS 0.003583438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007304578 RMS 0.001858863 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 58 out of 61 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= -1.28D-07 DEPred=-9.90D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 1.04D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00060 0.04067 0.05939 0.06883 0.12631 Eigenvalues --- 0.13199 0.13777 0.14984 0.23000 0.25655 Eigenvalues --- 0.33676 0.34160 0.34766 0.35539 0.39080 Eigenvalues --- 0.53826 0.928401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.66117373D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.06457 -1.06457 Iteration 1 RMS(Cart)= 0.00212726 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28532 0.00001 -0.00002 0.00001 -0.00001 2.28531 R2 2.57329 -0.00000 -0.00002 0.00006 0.00004 2.57333 R3 2.85002 0.00000 -0.00004 0.00003 -0.00001 2.85001 R4 1.84253 0.00000 -0.00001 0.00001 -0.00000 1.84253 R5 2.06022 -0.00000 -0.00002 -0.00000 -0.00002 2.06020 R6 2.07011 0.00000 -0.00000 -0.00003 -0.00003 2.07008 R7 2.06855 0.00000 0.00004 -0.00000 0.00004 2.06859 A1 2.13969 -0.00013 0.00008 -0.00010 -0.00002 2.13967 A2 2.20056 0.00024 -0.00026 0.00032 0.00006 2.20062 A3 1.94163 0.00002 0.00016 -0.00022 -0.00006 1.94157 A4 1.85685 -0.00000 0.00013 -0.00019 -0.00007 1.85678 A5 1.91298 -0.00000 -0.00008 0.00006 -0.00002 1.91296 A6 1.91624 -0.00000 0.00014 0.00004 0.00018 1.91642 A7 1.92228 0.00000 -0.00008 -0.00014 -0.00022 1.92206 A8 1.91566 0.00000 0.00019 0.00006 0.00025 1.91591 A9 1.92386 0.00000 -0.00014 -0.00000 -0.00014 1.92372 A10 1.87248 -0.00000 -0.00002 -0.00002 -0.00005 1.87243 D1 -0.31416 0.00730 0.00000 0.00000 0.00000 -0.31416 D2 2.87931 0.00452 0.00029 0.00005 0.00034 2.87965 D3 -0.08766 -0.00144 0.00448 -0.00003 0.00445 -0.08321 D4 2.01785 -0.00144 0.00475 0.00011 0.00486 2.02271 D5 -2.20716 -0.00144 0.00475 0.00002 0.00478 -2.20238 D6 2.99986 0.00145 0.00419 -0.00010 0.00409 3.00395 D7 -1.17782 0.00145 0.00446 0.00005 0.00450 -1.17332 D8 0.88036 0.00145 0.00446 -0.00004 0.00442 0.88478 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.005517 0.001800 NO RMS Displacement 0.002127 0.001200 NO Predicted change in Energy=-7.037264D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.026047 -0.528851 0.073534 2 6 0 -0.006490 -0.143824 1.219771 3 8 0 1.150703 0.144757 1.877028 4 1 0 1.866934 -0.286267 1.375130 5 6 0 -1.210746 0.150098 2.078796 6 1 0 -2.118589 0.044462 1.484468 7 1 0 -1.240008 -0.543095 2.926504 8 1 0 -1.142723 1.162721 2.488955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209333 0.000000 3 O 2.256341 1.361749 0.000000 4 H 2.310060 1.885244 0.975024 0.000000 5 C 2.426017 1.508160 2.370059 3.187111 0.000000 6 H 2.588079 2.136932 3.294303 4.000717 1.090213 7 H 3.100539 2.143344 2.700008 3.482214 1.095437 8 H 3.153194 2.146837 2.582732 3.521109 1.094652 6 7 8 6 H 0.000000 7 H 1.787903 0.000000 8 H 1.792153 1.763724 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2138731 9.4248166 5.2958754 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6591582144 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000870 0.004465 0.000199 Rot= 1.000000 -0.000768 0.000139 0.000314 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.079870763 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000358488 -0.005818078 0.001938115 2 6 -0.000374476 0.009718339 -0.003617436 3 8 -0.000718623 -0.009426909 0.005374385 4 1 0.000733136 0.005524370 -0.003703857 5 6 0.000000820 -0.000003579 0.000009122 6 1 0.000000635 0.000001509 -0.000000129 7 1 -0.000000710 0.000002892 0.000000236 8 1 0.000000730 0.000001455 -0.000000437 ------------------------------------------------------------------- Cartesian Forces: Max 0.009718339 RMS 0.003584974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007306200 RMS 0.001859278 Search for a local minimum. Step number 4 out of a maximum of 35 on scan point 58 out of 61 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= -7.44D-08 DEPred=-7.04D-08 R= 1.06D+00 Trust test= 1.06D+00 RLast= 1.11D-02 DXMaxT set to 2.76D-01 ITU= 0 0 1 0 Eigenvalues --- 0.00055 0.04065 0.05942 0.06931 0.12684 Eigenvalues --- 0.13207 0.13812 0.15072 0.22939 0.25574 Eigenvalues --- 0.33770 0.34170 0.34832 0.35574 0.39232 Eigenvalues --- 0.53841 0.930161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.89170365D-08. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 1.12469 -0.12469 0.00000 Iteration 1 RMS(Cart)= 0.00026042 RMS(Int)= 0.00000091 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000090 Iteration 1 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28531 0.00001 -0.00000 0.00001 0.00001 2.28532 R2 2.57333 -0.00001 0.00001 -0.00003 -0.00003 2.57331 R3 2.85001 0.00000 -0.00000 0.00001 0.00001 2.85002 R4 1.84253 0.00000 -0.00000 0.00000 0.00000 1.84253 R5 2.06020 -0.00000 -0.00000 0.00000 -0.00000 2.06020 R6 2.07008 -0.00000 -0.00000 -0.00001 -0.00001 2.07007 R7 2.06859 0.00000 0.00001 0.00000 0.00001 2.06860 A1 2.13967 -0.00013 -0.00000 -0.00004 -0.00004 2.13963 A2 2.20062 0.00023 0.00001 0.00005 0.00006 2.20068 A3 1.94157 0.00004 -0.00001 -0.00001 -0.00002 1.94154 A4 1.85678 0.00001 -0.00001 0.00008 0.00008 1.85686 A5 1.91296 -0.00000 -0.00000 0.00001 0.00001 1.91297 A6 1.91642 0.00000 0.00002 0.00003 0.00005 1.91647 A7 1.92206 -0.00000 -0.00003 -0.00003 -0.00006 1.92200 A8 1.91591 0.00000 0.00003 0.00001 0.00004 1.91595 A9 1.92372 -0.00000 -0.00002 -0.00002 -0.00003 1.92369 A10 1.87243 -0.00000 -0.00001 0.00000 -0.00000 1.87243 D1 -0.31416 0.00731 0.00000 0.00000 0.00000 -0.31416 D2 2.87965 0.00452 0.00004 0.00004 0.00007 2.87972 D3 -0.08321 -0.00145 0.00055 -0.00001 0.00055 -0.08266 D4 2.02271 -0.00144 0.00061 0.00003 0.00063 2.02334 D5 -2.20238 -0.00144 0.00060 0.00003 0.00062 -2.20176 D6 3.00395 0.00144 0.00051 -0.00004 0.00047 3.00441 D7 -1.17332 0.00145 0.00056 -0.00001 0.00055 -1.17277 D8 0.88478 0.00145 0.00055 -0.00001 0.00054 0.88532 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000260 0.001200 YES Predicted change in Energy=-6.010618D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2093 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3617 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.975 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0954 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5943 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 126.0862 -DE/DX = 0.0002 ! ! A3 A(3,2,5) 111.2435 -DE/DX = 0.0 ! ! A4 A(2,3,4) 106.3857 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.6048 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.8026 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.1259 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.7737 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.2211 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.2825 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -17.9999 -DE/DX = 0.0073 ! ! D2 D(5,2,3,4) 164.9918 -DE/DX = 0.0045 ! ! D3 D(1,2,5,6) -4.7674 -DE/DX = -0.0014 ! ! D4 D(1,2,5,7) 115.8928 -DE/DX = -0.0014 ! ! D5 D(1,2,5,8) -126.187 -DE/DX = -0.0014 ! ! D6 D(3,2,5,6) 172.1134 -DE/DX = 0.0014 ! ! D7 D(3,2,5,7) -67.2263 -DE/DX = 0.0014 ! ! D8 D(3,2,5,8) 50.6939 -DE/DX = 0.0014 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01134824 RMS(Int)= 0.01296074 Iteration 2 RMS(Cart)= 0.00049547 RMS(Int)= 0.01295444 Iteration 3 RMS(Cart)= 0.00000451 RMS(Int)= 0.01295444 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01295444 Iteration 1 RMS(Cart)= 0.00430264 RMS(Int)= 0.00495911 Iteration 2 RMS(Cart)= 0.00164318 RMS(Int)= 0.00551372 Iteration 3 RMS(Cart)= 0.00062860 RMS(Int)= 0.00597526 Iteration 4 RMS(Cart)= 0.00024062 RMS(Int)= 0.00617945 Iteration 5 RMS(Cart)= 0.00009213 RMS(Int)= 0.00626117 Iteration 6 RMS(Cart)= 0.00003528 RMS(Int)= 0.00629295 Iteration 7 RMS(Cart)= 0.00001351 RMS(Int)= 0.00630520 Iteration 8 RMS(Cart)= 0.00000517 RMS(Int)= 0.00630989 Iteration 9 RMS(Cart)= 0.00000198 RMS(Int)= 0.00631169 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00631238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021748 -0.541470 0.080693 2 6 0 -0.006411 -0.140937 1.221683 3 8 0 1.150425 0.118382 1.891663 4 1 0 1.870367 -0.261096 1.354442 5 6 0 -1.212311 0.152854 2.078453 6 1 0 -2.118837 0.050507 1.481545 7 1 0 -1.244995 -0.542509 2.924251 8 1 0 -1.143457 1.164269 2.491456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209347 0.000000 3 O 2.255882 1.361760 0.000000 4 H 2.298074 1.885301 0.975155 0.000000 5 C 2.427049 1.508165 2.370358 3.193501 0.000000 6 H 2.590484 2.136942 3.295584 4.003374 1.090213 7 H 3.095506 2.143382 2.690920 3.499853 1.095433 8 H 3.159043 2.146802 2.591433 3.522442 1.094656 6 7 8 6 H 0.000000 7 H 1.787923 0.000000 8 H 1.792136 1.763721 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2312660 9.4155128 5.2933729 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6595048033 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.013266 -0.014521 0.009756 Rot= 0.999991 -0.000074 0.002114 0.003634 Ang= -0.48 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.080891295 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000101652 -0.003099816 0.000832913 2 6 0.001037182 0.003953802 -0.001005509 3 8 -0.001415612 -0.005991353 0.003260989 4 1 0.000137563 0.004004108 -0.002726340 5 6 0.000141761 0.001223233 -0.000260650 6 1 0.000042226 0.000001290 -0.000016372 7 1 0.000176078 -0.000090661 -0.000174850 8 1 -0.000220850 -0.000000604 0.000089818 ------------------------------------------------------------------- Cartesian Forces: Max 0.005991353 RMS 0.002059170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004700446 RMS 0.001277097 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00055 0.04068 0.05941 0.06931 0.12682 Eigenvalues --- 0.13203 0.13812 0.15072 0.22929 0.25563 Eigenvalues --- 0.33767 0.34171 0.34835 0.35564 0.39290 Eigenvalues --- 0.53842 0.930161000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.93521141D-05 EMin= 5.54438441D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00870038 RMS(Int)= 0.00009338 Iteration 2 RMS(Cart)= 0.00009593 RMS(Int)= 0.00002700 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002700 Iteration 1 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28533 0.00024 0.00000 0.00077 0.00077 2.28611 R2 2.57335 -0.00120 0.00000 -0.00315 -0.00315 2.57020 R3 2.85002 -0.00010 0.00000 0.00002 0.00002 2.85004 R4 1.84278 0.00005 0.00000 0.00047 0.00047 1.84325 R5 2.06020 -0.00003 0.00000 -0.00009 -0.00009 2.06011 R6 2.07007 -0.00008 0.00000 -0.00018 -0.00018 2.06989 R7 2.06860 0.00002 0.00000 -0.00002 -0.00002 2.06858 A1 2.13889 -0.00002 0.00000 -0.00061 -0.00069 2.13821 A2 2.20229 0.00010 0.00000 -0.00033 -0.00041 2.20188 A3 1.94192 -0.00006 0.00000 0.00068 0.00060 1.94252 A4 1.85671 -0.00091 0.00000 -0.00437 -0.00437 1.85234 A5 1.91297 -0.00007 0.00000 -0.00092 -0.00092 1.91206 A6 1.91647 -0.00043 0.00000 0.00037 0.00037 1.91684 A7 1.92200 0.00045 0.00000 0.00040 0.00040 1.92240 A8 1.91595 0.00012 0.00000 0.00024 0.00024 1.91619 A9 1.92369 -0.00011 0.00000 -0.00060 -0.00060 1.92309 A10 1.87243 0.00004 0.00000 0.00055 0.00055 1.87297 D1 -0.20944 0.00470 0.00000 0.00000 0.00000 -0.20944 D2 2.94465 0.00382 0.00000 0.02193 0.02192 2.96657 D3 -0.10339 -0.00038 0.00000 0.02893 0.02893 -0.07447 D4 2.00261 -0.00055 0.00000 0.02888 0.02888 2.03149 D5 -2.22249 -0.00048 0.00000 0.03001 0.03001 -2.19248 D6 3.02515 0.00054 0.00000 0.00603 0.00603 3.03117 D7 -1.15204 0.00037 0.00000 0.00598 0.00598 -1.14606 D8 0.90605 0.00043 0.00000 0.00711 0.00711 0.91316 Item Value Threshold Converged? Maximum Force 0.001201 0.000450 NO RMS Force 0.000455 0.000300 NO Maximum Displacement 0.021622 0.001800 NO RMS Displacement 0.008697 0.001200 NO Predicted change in Energy=-2.978318D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019742 -0.530028 0.078276 2 6 0 -0.005285 -0.147755 1.225955 3 8 0 1.149891 0.108949 1.896417 4 1 0 1.868572 -0.257866 1.348368 5 6 0 -1.212154 0.152017 2.079299 6 1 0 -2.117436 0.044898 1.481431 7 1 0 -1.245955 -0.536971 2.930134 8 1 0 -1.144858 1.166755 2.484305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209756 0.000000 3 O 2.254322 1.360091 0.000000 4 H 2.291929 1.881077 0.975405 0.000000 5 C 2.427164 1.508175 2.369506 3.192670 0.000000 6 H 2.588379 2.136250 3.294198 3.999704 1.090163 7 H 3.104309 2.143589 2.688096 3.504307 1.095339 8 H 3.151814 2.147093 2.594309 3.521457 1.094647 6 7 8 6 H 0.000000 7 H 1.787957 0.000000 8 H 1.791711 1.763992 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2492834 9.4152308 5.2969536 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6982527862 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.005640 0.014313 0.003670 Rot= 0.999994 -0.003073 0.000799 0.001451 Ang= -0.40 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.080920927 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000055686 -0.004006278 0.001376815 2 6 -0.000036660 0.006723777 -0.002502718 3 8 -0.000359407 -0.006726029 0.003363014 4 1 0.000335655 0.004022224 -0.002212457 5 6 0.000003368 0.000000046 -0.000028727 6 1 -0.000003694 -0.000007424 0.000001275 7 1 0.000004651 -0.000003851 0.000004138 8 1 0.000000402 -0.000002465 -0.000001340 ------------------------------------------------------------------- Cartesian Forces: Max 0.006726029 RMS 0.002477301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005035144 RMS 0.001282193 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 59 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.96D-05 DEPred=-2.98D-05 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-02 DXNew= 4.6470D-01 1.6990D-01 Trust test= 9.95D-01 RLast= 5.66D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00055 0.04161 0.05941 0.06932 0.12603 Eigenvalues --- 0.13132 0.13801 0.15063 0.22958 0.25553 Eigenvalues --- 0.33760 0.34171 0.34838 0.35528 0.39381 Eigenvalues --- 0.53834 0.930281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.68710158D-07 EMin= 5.51400656D-04 Quartic linear search produced a step of -0.00204. Iteration 1 RMS(Cart)= 0.00231803 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Iteration 1 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28611 -0.00004 -0.00000 -0.00006 -0.00006 2.28605 R2 2.57020 0.00004 0.00001 0.00015 0.00016 2.57036 R3 2.85004 -0.00002 -0.00000 -0.00004 -0.00004 2.85000 R4 1.84325 -0.00002 -0.00000 -0.00002 -0.00002 1.84323 R5 2.06011 0.00000 0.00000 -0.00001 -0.00001 2.06010 R6 2.06989 0.00001 0.00000 -0.00003 -0.00003 2.06986 R7 2.06858 -0.00000 0.00000 0.00005 0.00005 2.06863 A1 2.13821 0.00003 0.00000 0.00020 0.00020 2.13841 A2 2.20188 0.00003 0.00000 -0.00012 -0.00012 2.20176 A3 1.94252 0.00000 -0.00000 -0.00008 -0.00008 1.94244 A4 1.85234 -0.00008 0.00001 -0.00056 -0.00055 1.85179 A5 1.91206 0.00000 0.00000 0.00003 0.00003 1.91209 A6 1.91684 -0.00001 -0.00000 0.00015 0.00015 1.91699 A7 1.92240 0.00000 -0.00000 -0.00021 -0.00021 1.92219 A8 1.91619 -0.00000 -0.00000 0.00027 0.00027 1.91646 A9 1.92309 0.00000 0.00000 -0.00016 -0.00016 1.92293 A10 1.87297 0.00000 -0.00000 -0.00008 -0.00008 1.87289 D1 -0.20944 0.00504 -0.00000 0.00000 0.00000 -0.20944 D2 2.96657 0.00311 -0.00004 0.00014 0.00009 2.96667 D3 -0.07447 -0.00100 -0.00006 0.00470 0.00464 -0.06983 D4 2.03149 -0.00100 -0.00006 0.00514 0.00508 2.03657 D5 -2.19248 -0.00100 -0.00006 0.00501 0.00495 -2.18753 D6 3.03117 0.00101 -0.00001 0.00456 0.00455 3.03572 D7 -1.14606 0.00101 -0.00001 0.00500 0.00499 -1.14107 D8 0.91316 0.00100 -0.00001 0.00487 0.00486 0.91802 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.005962 0.001800 NO RMS Displacement 0.002318 0.001200 NO Predicted change in Energy=-8.026908D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.019678 -0.526873 0.077300 2 6 0 -0.005203 -0.147178 1.225802 3 8 0 1.149941 0.107027 1.897439 4 1 0 1.868200 -0.259355 1.348564 5 6 0 -1.212135 0.151908 2.079264 6 1 0 -2.117541 0.042443 1.482016 7 1 0 -1.244310 -0.535490 2.931428 8 1 0 -1.146242 1.167519 2.482373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209725 0.000000 3 O 2.254494 1.360174 0.000000 4 H 2.291672 1.880769 0.975395 0.000000 5 C 2.427047 1.508156 2.369489 3.192416 0.000000 6 H 2.588122 2.136252 3.294417 3.999377 1.090159 7 H 3.105776 2.143672 2.685963 3.502773 1.095323 8 H 3.150316 2.146944 2.596006 3.522549 1.094671 6 7 8 6 H 0.000000 7 H 1.788109 0.000000 8 H 1.791629 1.763946 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2478854 9.4162622 5.2969632 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6981603934 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.000981 0.004888 0.000268 Rot= 1.000000 -0.000825 0.000152 0.000335 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.080921007 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000105842 -0.004014020 0.001336862 2 6 -0.000080493 0.006747852 -0.002378952 3 8 -0.000412976 -0.006771442 0.003235663 4 1 0.000395751 0.004039761 -0.002181679 5 6 -0.000002685 0.000001814 -0.000011766 6 1 -0.000003065 -0.000001348 0.000001547 7 1 -0.000001326 -0.000002704 -0.000000079 8 1 -0.000001048 0.000000087 -0.000001595 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771442 RMS 0.002473517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005036378 RMS 0.001282166 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 59 out of 61 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= -8.05D-08 DEPred=-8.03D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 1.19D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00046 0.04182 0.05963 0.06924 0.13009 Eigenvalues --- 0.13701 0.15059 0.15263 0.22822 0.26043 Eigenvalues --- 0.33846 0.34169 0.34882 0.35894 0.38621 Eigenvalues --- 0.53993 0.925771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-4.68243580D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.17023 -0.17023 Iteration 1 RMS(Cart)= 0.00039059 RMS(Int)= 0.00000063 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000062 Iteration 1 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28605 -0.00001 -0.00001 0.00001 -0.00000 2.28605 R2 2.57036 -0.00000 0.00003 -0.00008 -0.00005 2.57030 R3 2.85000 -0.00000 -0.00001 0.00001 -0.00000 2.85000 R4 1.84323 0.00000 -0.00000 -0.00000 -0.00001 1.84322 R5 2.06010 0.00000 -0.00000 0.00000 0.00000 2.06010 R6 2.06986 0.00000 -0.00000 0.00001 0.00000 2.06986 R7 2.06863 -0.00000 0.00001 -0.00000 0.00001 2.06864 A1 2.13841 -0.00005 0.00003 -0.00002 0.00001 2.13842 A2 2.20176 0.00008 -0.00002 -0.00007 -0.00009 2.20168 A3 1.94244 0.00004 -0.00001 0.00009 0.00008 1.94251 A4 1.85179 0.00003 -0.00009 0.00026 0.00016 1.85195 A5 1.91209 0.00000 0.00000 -0.00001 -0.00000 1.91208 A6 1.91699 -0.00000 0.00003 0.00003 0.00005 1.91704 A7 1.92219 0.00000 -0.00004 0.00001 -0.00002 1.92217 A8 1.91646 -0.00000 0.00005 -0.00003 0.00001 1.91647 A9 1.92293 -0.00000 -0.00003 -0.00001 -0.00004 1.92289 A10 1.87289 0.00000 -0.00001 0.00002 0.00000 1.87289 D1 -0.20944 0.00504 0.00000 0.00000 0.00000 -0.20944 D2 2.96667 0.00312 0.00002 0.00006 0.00008 2.96675 D3 -0.06983 -0.00100 0.00079 0.00004 0.00083 -0.06900 D4 2.03657 -0.00100 0.00087 0.00001 0.00088 2.03745 D5 -2.18753 -0.00100 0.00084 0.00005 0.00090 -2.18663 D6 3.03572 0.00100 0.00077 -0.00002 0.00075 3.03647 D7 -1.14107 0.00100 0.00085 -0.00005 0.00080 -1.14026 D8 0.91802 0.00100 0.00083 -0.00000 0.00082 0.91884 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001037 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-1.134517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3602 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9754 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0902 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0953 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0947 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.5217 -DE/DX = -0.0001 ! ! A2 A(1,2,5) 126.1518 -DE/DX = 0.0001 ! ! A3 A(3,2,5) 111.2933 -DE/DX = 0.0 ! ! A4 A(2,3,4) 106.0998 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.5545 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.8355 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.1335 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.805 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.1756 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3088 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -12.0 -DE/DX = 0.005 ! ! D2 D(5,2,3,4) 169.9776 -DE/DX = 0.0031 ! ! D3 D(1,2,5,6) -4.0008 -DE/DX = -0.001 ! ! D4 D(1,2,5,7) 116.6869 -DE/DX = -0.001 ! ! D5 D(1,2,5,8) -125.3361 -DE/DX = -0.001 ! ! D6 D(3,2,5,6) 173.934 -DE/DX = 0.001 ! ! D7 D(3,2,5,7) -65.3782 -DE/DX = 0.001 ! ! D8 D(3,2,5,8) 52.5987 -DE/DX = 0.001 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01123479 RMS(Int)= 0.01296670 Iteration 2 RMS(Cart)= 0.00049896 RMS(Int)= 0.01296037 Iteration 3 RMS(Cart)= 0.00000442 RMS(Int)= 0.01296037 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01296037 Iteration 1 RMS(Cart)= 0.00427644 RMS(Int)= 0.00496399 Iteration 2 RMS(Cart)= 0.00163596 RMS(Int)= 0.00551923 Iteration 3 RMS(Cart)= 0.00062634 RMS(Int)= 0.00598142 Iteration 4 RMS(Cart)= 0.00023986 RMS(Int)= 0.00618597 Iteration 5 RMS(Cart)= 0.00009187 RMS(Int)= 0.00626785 Iteration 6 RMS(Cart)= 0.00003519 RMS(Int)= 0.00629971 Iteration 7 RMS(Cart)= 0.00001348 RMS(Int)= 0.00631198 Iteration 8 RMS(Cart)= 0.00000516 RMS(Int)= 0.00631669 Iteration 9 RMS(Cart)= 0.00000198 RMS(Int)= 0.00631850 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00631919 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.017594 -0.539796 0.083498 2 6 0 -0.005029 -0.144826 1.226867 3 8 0 1.149467 0.079210 1.910250 4 1 0 1.870885 -0.231861 1.331945 5 6 0 -1.213032 0.154580 2.078699 6 1 0 -2.117460 0.048727 1.479320 7 1 0 -1.248459 -0.535009 2.928962 8 1 0 -1.145745 1.168975 2.484644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209732 0.000000 3 O 2.254379 1.360171 0.000000 4 H 2.284687 1.880869 0.975523 0.000000 5 C 2.427356 1.508156 2.369696 3.196486 0.000000 6 H 2.589231 2.136250 3.295367 4.000918 1.090161 7 H 3.100277 2.143709 2.676768 3.517480 1.095324 8 H 3.155650 2.146930 2.604902 3.520101 1.094676 6 7 8 6 H 0.000000 7 H 1.788120 0.000000 8 H 1.791609 1.763952 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2570566 9.4120250 5.2955506 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.6986121770 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.011095 -0.014989 0.008271 Rot= 0.999991 -0.000158 0.001797 0.003860 Ang= -0.49 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081542413 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000078499 -0.001169977 0.000248060 2 6 0.000611442 0.000794726 0.000040450 3 8 -0.000745979 -0.002974856 0.001283641 4 1 -0.000037933 0.002253203 -0.001255323 5 6 0.000104366 0.001199266 -0.000263210 6 1 0.000026465 -0.000012644 -0.000005926 7 1 0.000173579 -0.000088681 -0.000146810 8 1 -0.000210438 -0.000001037 0.000099119 ------------------------------------------------------------------- Cartesian Forces: Max 0.002974856 RMS 0.000952732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002269530 RMS 0.000683115 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 60 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00046 0.04184 0.05963 0.06923 0.13009 Eigenvalues --- 0.13697 0.15060 0.15257 0.22799 0.26036 Eigenvalues --- 0.33843 0.34169 0.34883 0.35883 0.38666 Eigenvalues --- 0.53994 0.925771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-5.07513376D-05 EMin= 4.56280006D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01342538 RMS(Int)= 0.00015431 Iteration 2 RMS(Cart)= 0.00014809 RMS(Int)= 0.00002606 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002606 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28606 0.00015 0.00000 0.00048 0.00048 2.28655 R2 2.57035 -0.00077 0.00000 -0.00189 -0.00189 2.56846 R3 2.85000 -0.00004 0.00000 0.00002 0.00002 2.85002 R4 1.84347 -0.00000 0.00000 0.00022 0.00022 1.84370 R5 2.06011 -0.00002 0.00000 -0.00009 -0.00009 2.06001 R6 2.06986 -0.00006 0.00000 -0.00022 -0.00022 2.06964 R7 2.06864 0.00002 0.00000 0.00011 0.00011 2.06875 A1 2.13821 -0.00010 0.00000 -0.00062 -0.00069 2.13752 A2 2.20226 0.00011 0.00000 0.00006 -0.00001 2.20225 A3 1.94269 -0.00000 0.00000 0.00066 0.00058 1.94328 A4 1.85181 -0.00056 0.00000 -0.00291 -0.00291 1.84889 A5 1.91208 -0.00005 0.00000 -0.00068 -0.00068 1.91140 A6 1.91704 -0.00042 0.00000 0.00078 0.00078 1.91782 A7 1.92217 0.00044 0.00000 -0.00024 -0.00024 1.92193 A8 1.91647 0.00010 0.00000 0.00089 0.00089 1.91736 A9 1.92289 -0.00010 0.00000 -0.00094 -0.00094 1.92195 A10 1.87289 0.00002 0.00000 0.00022 0.00022 1.87312 D1 -0.10472 0.00227 0.00000 0.00000 0.00000 -0.10472 D2 3.03174 0.00227 0.00000 0.02153 0.02152 3.05326 D3 -0.08974 0.00009 0.00000 0.04085 0.04085 -0.04888 D4 2.01671 -0.00007 0.00000 0.04201 0.04201 2.05872 D5 -2.20737 -0.00003 0.00000 0.04261 0.04261 -2.16476 D6 3.05721 0.00009 0.00000 0.01836 0.01836 3.07558 D7 -1.11952 -0.00007 0.00000 0.01952 0.01952 -1.10000 D8 0.93958 -0.00003 0.00000 0.02012 0.02012 0.95970 Item Value Threshold Converged? Maximum Force 0.000859 0.000450 NO RMS Force 0.000372 0.000300 NO Maximum Displacement 0.037030 0.001800 NO RMS Displacement 0.013420 0.001200 NO Predicted change in Energy=-2.555539D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015689 -0.520201 0.077992 2 6 0 -0.004388 -0.150191 1.229962 3 8 0 1.149042 0.063994 1.916305 4 1 0 1.869360 -0.231782 1.328482 5 6 0 -1.213011 0.153484 2.079419 6 1 0 -2.116987 0.036920 1.481435 7 1 0 -1.244889 -0.525537 2.938134 8 1 0 -1.150404 1.173312 2.472456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209988 0.000000 3 O 2.253280 1.359170 0.000000 4 H 2.280420 1.878109 0.975642 0.000000 5 C 2.427579 1.508166 2.369369 3.195833 0.000000 6 H 2.587565 2.135725 3.294964 3.998319 1.090112 7 H 3.113097 2.144196 2.668818 3.517928 1.095207 8 H 3.144682 2.146812 2.612918 3.521639 1.094736 6 7 8 6 H 0.000000 7 H 1.788543 0.000000 8 H 1.791031 1.764050 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2696637 9.4102546 5.2975457 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7217085900 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.007519 0.027090 0.003603 Rot= 0.999983 -0.005285 0.001106 0.002404 Ang= -0.68 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081568082 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000022169 -0.002035094 0.000685002 2 6 0.000063663 0.003440085 -0.001187175 3 8 -0.000174168 -0.003556110 0.001418548 4 1 0.000124679 0.002153390 -0.000908309 5 6 0.000016771 -0.000000262 -0.000004537 6 1 -0.000009674 -0.000002956 0.000003200 7 1 0.000001547 -0.000001401 0.000000380 8 1 -0.000000650 0.000002348 -0.000007109 ------------------------------------------------------------------- Cartesian Forces: Max 0.003556110 RMS 0.001258730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002560548 RMS 0.000652080 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 60 out of 61 All 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-05 DEPred=-2.56D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 4.6470D-01 2.4833D-01 Trust test= 1.00D+00 RLast= 8.28D-02 DXMaxT set to 2.76D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.04221 0.05963 0.06925 0.13008 Eigenvalues --- 0.13692 0.15086 0.15231 0.22839 0.26040 Eigenvalues --- 0.33845 0.34168 0.34879 0.35892 0.38605 Eigenvalues --- 0.53989 0.925831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.70844517D-07 EMin= 4.50123231D-04 Quartic linear search produced a step of 0.01241. Iteration 1 RMS(Cart)= 0.00370914 RMS(Int)= 0.00000706 Iteration 2 RMS(Cart)= 0.00000756 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Iteration 1 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28655 -0.00003 0.00001 -0.00005 -0.00004 2.28651 R2 2.56846 -0.00001 -0.00002 -0.00001 -0.00003 2.56843 R3 2.85002 -0.00001 0.00000 -0.00002 -0.00002 2.85000 R4 1.84370 -0.00001 0.00000 -0.00003 -0.00003 1.84367 R5 2.06001 0.00001 -0.00000 0.00001 0.00001 2.06002 R6 2.06964 0.00000 -0.00000 -0.00006 -0.00006 2.06958 R7 2.06875 -0.00000 0.00000 0.00008 0.00008 2.06883 A1 2.13752 0.00001 -0.00001 0.00008 0.00007 2.13759 A2 2.20225 0.00002 -0.00000 -0.00004 -0.00004 2.20222 A3 1.94328 -0.00001 0.00001 -0.00005 -0.00004 1.94324 A4 1.84889 -0.00002 -0.00004 0.00000 -0.00003 1.84886 A5 1.91140 0.00001 -0.00001 0.00009 0.00008 1.91148 A6 1.91782 -0.00000 0.00001 0.00036 0.00037 1.91819 A7 1.92193 -0.00001 -0.00000 -0.00042 -0.00043 1.92150 A8 1.91736 -0.00000 0.00001 0.00036 0.00037 1.91774 A9 1.92195 -0.00000 -0.00001 -0.00035 -0.00036 1.92159 A10 1.87312 0.00000 0.00000 -0.00004 -0.00004 1.87308 D1 -0.10472 0.00256 0.00000 0.00000 -0.00000 -0.10472 D2 3.05326 0.00159 0.00027 0.00034 0.00060 3.05387 D3 -0.04888 -0.00050 0.00051 0.00727 0.00777 -0.04111 D4 2.05872 -0.00050 0.00052 0.00800 0.00852 2.06724 D5 -2.16476 -0.00050 0.00053 0.00791 0.00844 -2.15632 D6 3.07558 0.00051 0.00023 0.00692 0.00714 3.08272 D7 -1.10000 0.00051 0.00024 0.00765 0.00789 -1.09212 D8 0.95970 0.00051 0.00025 0.00756 0.00781 0.96751 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.009788 0.001800 NO RMS Displacement 0.003709 0.001200 NO Predicted change in Energy=-8.171730D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015519 -0.515021 0.076365 2 6 0 -0.004343 -0.149482 1.229742 3 8 0 1.148939 0.060592 1.917567 4 1 0 1.869195 -0.233825 1.329013 5 6 0 -1.213018 0.153256 2.079436 6 1 0 -2.117233 0.033085 1.482522 7 1 0 -1.242479 -0.523099 2.940298 8 1 0 -1.152509 1.174494 2.469243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209967 0.000000 3 O 2.253291 1.359153 0.000000 4 H 2.280427 1.878061 0.975626 0.000000 5 C 2.427527 1.508153 2.369310 3.195779 0.000000 6 H 2.587450 2.135775 3.295134 3.998302 1.090116 7 H 3.115703 2.144429 2.665625 3.516026 1.095176 8 H 3.142144 2.146523 2.615681 3.523377 1.094777 6 7 8 6 H 0.000000 7 H 1.788756 0.000000 8 H 1.790845 1.764033 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2695708 9.4107677 5.2976826 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7230757126 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001472 0.007932 0.000337 Rot= 0.999999 -0.001368 0.000234 0.000563 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081568170 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000009949 -0.002057450 0.000647021 2 6 0.000036409 0.003462213 -0.001152037 3 8 -0.000173496 -0.003563380 0.001407089 4 1 0.000143768 0.002158360 -0.000907390 5 6 0.000006208 -0.000005156 0.000011020 6 1 -0.000000916 0.000001413 -0.000000311 7 1 -0.000001396 0.000001467 -0.000002863 8 1 -0.000000629 0.000002532 -0.000002528 ------------------------------------------------------------------- Cartesian Forces: Max 0.003563380 RMS 0.001261244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002566070 RMS 0.000653409 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 60 out of 61 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= -8.74D-08 DEPred=-8.17D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.95D-02 DXMaxT set to 2.76D-01 ITU= 0 1 0 Eigenvalues --- 0.00042 0.04222 0.05970 0.06929 0.13013 Eigenvalues --- 0.13598 0.15075 0.15166 0.22950 0.26017 Eigenvalues --- 0.33876 0.34171 0.34881 0.35924 0.38612 Eigenvalues --- 0.54042 0.928851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.21710481D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03456 -0.03456 Iteration 1 RMS(Cart)= 0.00012982 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000032 Iteration 1 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28651 0.00000 -0.00000 -0.00000 -0.00000 2.28650 R2 2.56843 0.00001 -0.00000 0.00005 0.00005 2.56847 R3 2.85000 0.00000 -0.00000 -0.00000 -0.00000 2.84999 R4 1.84367 0.00000 -0.00000 0.00001 0.00001 1.84367 R5 2.06002 0.00000 0.00000 0.00000 0.00000 2.06003 R6 2.06958 -0.00000 -0.00000 -0.00001 -0.00001 2.06957 R7 2.06883 0.00000 0.00000 0.00000 0.00001 2.06883 A1 2.13759 -0.00001 0.00000 -0.00001 -0.00001 2.13758 A2 2.20222 0.00003 -0.00000 0.00005 0.00005 2.20226 A3 1.94324 -0.00000 -0.00000 -0.00004 -0.00004 1.94320 A4 1.84886 -0.00001 -0.00000 -0.00006 -0.00006 1.84880 A5 1.91148 0.00000 0.00000 0.00000 0.00001 1.91148 A6 1.91819 0.00000 0.00001 0.00001 0.00003 1.91822 A7 1.92150 -0.00000 -0.00001 -0.00002 -0.00003 1.92147 A8 1.91774 -0.00000 0.00001 -0.00000 0.00001 1.91775 A9 1.92159 -0.00000 -0.00001 -0.00003 -0.00004 1.92155 A10 1.87308 0.00000 -0.00000 0.00003 0.00003 1.87311 D1 -0.10472 0.00257 -0.00000 0.00000 0.00000 -0.10472 D2 3.05387 0.00159 0.00002 0.00000 0.00002 3.05389 D3 -0.04111 -0.00051 0.00027 -0.00002 0.00025 -0.04086 D4 2.06724 -0.00051 0.00029 -0.00001 0.00029 2.06752 D5 -2.15632 -0.00051 0.00029 0.00002 0.00032 -2.15600 D6 3.08272 0.00051 0.00025 -0.00002 0.00023 3.08295 D7 -1.09212 0.00051 0.00027 -0.00001 0.00026 -1.09185 D8 0.96751 0.00051 0.00027 0.00002 0.00029 0.96780 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000334 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.124525D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.21 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3592 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9756 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0952 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0948 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.4751 -DE/DX = 0.0 ! ! A2 A(1,2,5) 126.1776 -DE/DX = 0.0 ! ! A3 A(3,2,5) 111.3393 -DE/DX = 0.0 ! ! A4 A(2,3,4) 105.9319 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.5196 -DE/DX = 0.0 ! ! A6 A(2,5,7) 109.9044 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.094 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.8783 -DE/DX = 0.0 ! ! A9 A(6,5,8) 110.0991 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.3194 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -6.0 -DE/DX = 0.0026 ! ! D2 D(5,2,3,4) 174.9737 -DE/DX = 0.0016 ! ! D3 D(1,2,5,6) -2.3554 -DE/DX = -0.0005 ! ! D4 D(1,2,5,7) 118.4441 -DE/DX = -0.0005 ! ! D5 D(1,2,5,8) -123.5481 -DE/DX = -0.0005 ! ! D6 D(3,2,5,6) 176.6269 -DE/DX = 0.0005 ! ! D7 D(3,2,5,7) -62.5736 -DE/DX = 0.0005 ! ! D8 D(3,2,5,8) 55.4343 -DE/DX = 0.0005 ! -------------------------------------------------------------------------------- Iteration 1 RMS(Cart)= 0.01116660 RMS(Int)= 0.01296951 Iteration 2 RMS(Cart)= 0.00050091 RMS(Int)= 0.01296316 Iteration 3 RMS(Cart)= 0.00000437 RMS(Int)= 0.01296315 Iteration 4 RMS(Cart)= 0.00000021 RMS(Int)= 0.01296315 Iteration 1 RMS(Cart)= 0.00426664 RMS(Int)= 0.00496558 Iteration 2 RMS(Cart)= 0.00163438 RMS(Int)= 0.00552100 Iteration 3 RMS(Cart)= 0.00062597 RMS(Int)= 0.00598325 Iteration 4 RMS(Cart)= 0.00023973 RMS(Int)= 0.00618778 Iteration 5 RMS(Cart)= 0.00009180 RMS(Int)= 0.00626963 Iteration 6 RMS(Cart)= 0.00003516 RMS(Int)= 0.00630147 Iteration 7 RMS(Cart)= 0.00001346 RMS(Int)= 0.00631373 Iteration 8 RMS(Cart)= 0.00000516 RMS(Int)= 0.00631844 Iteration 9 RMS(Cart)= 0.00000197 RMS(Int)= 0.00632024 Iteration 10 RMS(Cart)= 0.00000076 RMS(Int)= 0.00632094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.015546 -0.528758 0.081512 2 6 0 -0.004131 -0.147665 1.229847 3 8 0 1.148057 0.031947 1.928152 4 1 0 1.871063 -0.204103 1.316881 5 6 0 -1.213222 0.155841 2.078673 6 1 0 -2.116889 0.039927 1.480083 7 1 0 -1.245801 -0.522960 2.937488 8 1 0 -1.150498 1.175771 2.471550 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.209973 0.000000 3 O 2.253540 1.359202 0.000000 4 H 2.278340 1.878061 0.975761 0.000000 5 C 2.427294 1.508151 2.369313 3.197296 0.000000 6 H 2.587479 2.135779 3.295558 3.998743 1.090119 7 H 3.109688 2.144441 2.656546 3.527446 1.095169 8 H 3.147350 2.146500 2.624303 3.516694 1.094781 6 7 8 6 H 0.000000 7 H 1.788760 0.000000 8 H 1.790826 1.764049 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2700333 9.4114404 5.2973158 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7223699735 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.008564 -0.016210 0.006504 Rot= 0.999991 -0.000089 0.001433 0.003984 Ang= -0.49 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081762233 A.U. after 10 cycles NFock= 10 Conv=0.43D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000173698 0.000879324 -0.000346959 2 6 -0.000007345 -0.002633520 0.001013433 3 8 -0.000125584 0.000468939 -0.000309371 4 1 -0.000098950 0.000198326 -0.000087109 5 6 0.000070790 0.001187929 -0.000271864 6 1 0.000011738 -0.000020058 0.000002627 7 1 0.000176305 -0.000083165 -0.000117737 8 1 -0.000200652 0.000002224 0.000116979 ------------------------------------------------------------------- Cartesian Forces: Max 0.002633520 RMS 0.000673017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000661378 RMS 0.000320382 Search for a local minimum. Step number 1 out of a maximum of 35 on scan point 61 out of 61 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00042 0.04224 0.05970 0.06929 0.13013 Eigenvalues --- 0.13593 0.15076 0.15161 0.22927 0.26008 Eigenvalues --- 0.33873 0.34171 0.34883 0.35903 0.38654 Eigenvalues --- 0.54043 0.928851000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.79174861D-05 EMin= 4.21769882D-04 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01910202 RMS(Int)= 0.00025832 Iteration 2 RMS(Cart)= 0.00024099 RMS(Int)= 0.00002742 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00002742 Iteration 1 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28652 0.00005 0.00000 0.00020 0.00020 2.28672 R2 2.56852 -0.00031 0.00000 -0.00043 -0.00043 2.56809 R3 2.84999 0.00002 0.00000 0.00003 0.00003 2.85003 R4 1.84392 -0.00007 0.00000 -0.00003 -0.00003 1.84389 R5 2.06003 -0.00001 0.00000 -0.00006 -0.00006 2.05997 R6 2.06957 -0.00005 0.00000 -0.00034 -0.00034 2.06922 R7 2.06884 0.00003 0.00000 0.00028 0.00028 2.06911 A1 2.13792 -0.00018 0.00000 -0.00068 -0.00076 2.13716 A2 2.20182 0.00017 0.00000 0.00091 0.00083 2.20265 A3 1.94319 0.00003 0.00000 0.00026 0.00018 1.94337 A4 1.84865 -0.00016 0.00000 -0.00116 -0.00116 1.84750 A5 1.91148 -0.00002 0.00000 -0.00036 -0.00036 1.91112 A6 1.91822 -0.00041 0.00000 0.00136 0.00136 1.91958 A7 1.92147 0.00043 0.00000 -0.00113 -0.00113 1.92034 A8 1.91775 0.00009 0.00000 0.00158 0.00158 1.91933 A9 1.92155 -0.00010 0.00000 -0.00149 -0.00149 1.92006 A10 1.87311 0.00001 0.00000 0.00007 0.00007 1.87317 D1 -0.00000 -0.00029 0.00000 0.00000 0.00001 0.00000 D2 3.11890 0.00066 0.00000 0.02203 0.02202 3.14093 D3 -0.06160 0.00059 0.00000 0.05340 0.05340 -0.00820 D4 2.04678 0.00044 0.00000 0.05597 0.05598 2.10276 D5 -2.17675 0.00045 0.00000 0.05620 0.05620 -2.12055 D6 3.10369 -0.00040 0.00000 0.03040 0.03040 3.13409 D7 -1.07111 -0.00055 0.00000 0.03298 0.03298 -1.03813 D8 0.98855 -0.00053 0.00000 0.03320 0.03320 1.02174 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000318 0.000300 NO Maximum Displacement 0.052971 0.001800 NO RMS Displacement 0.019099 0.001200 NO Predicted change in Energy=-2.427512D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013490 -0.500727 0.072855 2 6 0 -0.004192 -0.151986 1.231554 3 8 0 1.147198 0.010574 1.934897 4 1 0 1.870147 -0.206710 1.316663 5 6 0 -1.213313 0.154339 2.079354 6 1 0 -2.117461 0.022083 1.484947 7 1 0 -1.237749 -0.509292 2.949982 8 1 0 -1.158106 1.181718 2.453934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210078 0.000000 3 O 2.252959 1.358975 0.000000 4 H 2.276311 1.877067 0.975746 0.000000 5 C 2.427906 1.508170 2.369293 3.196839 0.000000 6 H 2.587282 2.135513 3.295540 3.997709 1.090089 7 H 3.126778 2.145303 2.643602 3.523961 1.094986 8 H 3.132140 2.145809 2.637310 3.520147 1.094927 6 7 8 6 H 0.000000 7 H 1.789575 0.000000 8 H 1.789986 1.764064 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2762931 9.4080320 5.2975079 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7269422222 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.009375 0.040093 0.003446 Rot= 0.999965 -0.007572 0.001425 0.003370 Ang= -0.96 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -229.081786591 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000024475 0.000031355 0.000061335 2 6 0.000093870 -0.000015626 0.000023805 3 8 -0.000053643 -0.000016728 -0.000082318 4 1 -0.000010994 0.000004756 0.000032682 5 6 0.000008259 0.000012416 -0.000046196 6 1 -0.000017876 -0.000004211 0.000007719 7 1 0.000005286 -0.000009045 0.000007637 8 1 -0.000000426 -0.000002917 -0.000004665 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093870 RMS 0.000034799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081977 RMS 0.000025945 Search for a local minimum. Step number 2 out of a maximum of 35 on scan point 61 out of 61 All 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-05 DEPred=-2.43D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 4.6470D-01 3.3878D-01 Trust test= 1.00D+00 RLast= 1.13D-01 DXMaxT set to 3.39D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00042 0.04259 0.05971 0.06919 0.13000 Eigenvalues --- 0.13592 0.15019 0.15259 0.22918 0.26014 Eigenvalues --- 0.33880 0.34173 0.34878 0.35934 0.38586 Eigenvalues --- 0.54035 0.929001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.85108117D-07 EMin= 4.16985629D-04 Quartic linear search produced a step of 0.01757. Iteration 1 RMS(Cart)= 0.00355948 RMS(Int)= 0.00000653 Iteration 2 RMS(Cart)= 0.00000695 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Iteration 1 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28672 -0.00007 0.00000 -0.00005 -0.00005 2.28667 R2 2.56809 -0.00008 -0.00001 -0.00028 -0.00029 2.56781 R3 2.85003 -0.00002 0.00000 -0.00002 -0.00002 2.85000 R4 1.84389 -0.00003 -0.00000 -0.00007 -0.00007 1.84382 R5 2.05997 0.00001 -0.00000 0.00002 0.00002 2.05999 R6 2.06922 0.00001 -0.00001 -0.00002 -0.00003 2.06920 R7 2.06911 -0.00000 0.00000 0.00007 0.00007 2.06918 A1 2.13716 0.00002 -0.00001 0.00013 0.00011 2.13727 A2 2.20265 -0.00004 0.00001 -0.00017 -0.00016 2.20250 A3 1.94337 0.00001 0.00000 0.00005 0.00005 1.94342 A4 1.84750 0.00003 -0.00002 0.00030 0.00028 1.84777 A5 1.91112 0.00002 -0.00001 0.00017 0.00016 1.91128 A6 1.91958 -0.00001 0.00002 0.00029 0.00031 1.91989 A7 1.92034 -0.00000 -0.00002 -0.00036 -0.00038 1.91996 A8 1.91933 -0.00001 0.00003 0.00029 0.00032 1.91965 A9 1.92006 -0.00001 -0.00003 -0.00033 -0.00035 1.91971 A10 1.87317 0.00000 0.00000 -0.00007 -0.00007 1.87311 D1 0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00000 D2 3.14093 -0.00000 0.00039 0.00024 0.00062 3.14155 D3 -0.00820 0.00001 0.00094 0.00659 0.00752 -0.00068 D4 2.10276 0.00001 0.00098 0.00724 0.00822 2.11098 D5 -2.12055 0.00000 0.00099 0.00711 0.00810 -2.11245 D6 3.13409 0.00000 0.00053 0.00634 0.00687 3.14096 D7 -1.03813 0.00000 0.00058 0.00699 0.00757 -1.03057 D8 1.02174 -0.00000 0.00058 0.00686 0.00744 1.02919 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.009456 0.001800 NO RMS Displacement 0.003560 0.001200 NO Predicted change in Energy=-9.956062D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013366 -0.495723 0.071382 2 6 0 -0.004117 -0.151324 1.231354 3 8 0 1.146972 0.007203 1.935816 4 1 0 1.870133 -0.208596 1.317370 5 6 0 -1.213307 0.154132 2.079351 6 1 0 -2.117693 0.018429 1.486069 7 1 0 -1.235441 -0.506898 2.951998 8 1 0 -1.160148 1.182778 2.450844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210054 0.000000 3 O 2.252872 1.358824 0.000000 4 H 2.276510 1.877097 0.975709 0.000000 5 C 2.427778 1.508158 2.369199 3.196840 0.000000 6 H 2.587254 2.135626 3.295518 3.997845 1.090098 7 H 3.129144 2.145509 2.640609 3.522156 1.094973 8 H 3.129587 2.145552 2.640082 3.521831 1.094964 6 7 8 6 H 0.000000 7 H 1.789773 0.000000 8 H 1.789803 1.764038 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2770221 9.4087682 5.2978974 Standard basis: 6-31G(d) (6D, 7F) 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.7311771701 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 68 RedAO= T EigKep= 4.50D-03 NBF= 68 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 68 Initial guess from the checkpoint file: "/scratch/webmo-1704971/61827/Gau-462769.chk" B after Tr= 0.001314 0.007608 0.000274 Rot= 0.999999 -0.001316 0.000212 0.000548 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=3647120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.081786692 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0089 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000005418 0.000001287 0.000004404 2 6 -0.000005077 -0.000002092 -0.000010094 3 8 0.000011816 0.000003073 0.000012183 4 1 -0.000001178 -0.000000737 -0.000002109 5 6 0.000002896 0.000000275 0.000001660 6 1 -0.000001636 -0.000000560 0.000000099 7 1 -0.000000930 -0.000001530 -0.000002643 8 1 -0.000000472 0.000000285 -0.000003500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012183 RMS 0.000004669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014406 RMS 0.000003848 Search for a local minimum. Step number 3 out of a maximum of 35 on scan point 61 out of 61 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= -1.01D-07 DEPred=-9.96D-08 R= 1.01D+00 Trust test= 1.01D+00 RLast= 1.87D-02 DXMaxT set to 3.39D-01 ITU= 0 1 0 Eigenvalues --- 0.00040 0.04261 0.05996 0.06912 0.13018 Eigenvalues --- 0.13582 0.15087 0.15554 0.22920 0.26016 Eigenvalues --- 0.33886 0.34168 0.34897 0.35816 0.39285 Eigenvalues --- 0.54057 0.927051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-1.02259700D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04334 -0.04334 Iteration 1 RMS(Cart)= 0.00015619 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Iteration 1 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28667 -0.00000 -0.00000 -0.00001 -0.00001 2.28666 R2 2.56781 0.00001 -0.00001 0.00005 0.00004 2.56785 R3 2.85000 -0.00000 -0.00000 -0.00001 -0.00001 2.85000 R4 1.84382 0.00000 -0.00000 0.00001 0.00000 1.84383 R5 2.05999 0.00000 0.00000 0.00000 0.00000 2.05999 R6 2.06920 -0.00000 -0.00000 -0.00001 -0.00001 2.06919 R7 2.06918 -0.00000 0.00000 -0.00000 -0.00000 2.06918 A1 2.13727 0.00001 0.00000 0.00001 0.00001 2.13728 A2 2.20250 -0.00001 -0.00001 -0.00001 -0.00002 2.20248 A3 1.94342 0.00000 0.00000 0.00001 0.00001 1.94343 A4 1.84777 -0.00000 0.00001 -0.00005 -0.00003 1.84774 A5 1.91128 0.00000 0.00001 -0.00001 -0.00001 1.91128 A6 1.91989 -0.00000 0.00001 0.00000 0.00002 1.91991 A7 1.91996 -0.00000 -0.00002 -0.00000 -0.00002 1.91994 A8 1.91965 -0.00000 0.00001 -0.00001 0.00000 1.91965 A9 1.91971 -0.00000 -0.00002 -0.00001 -0.00003 1.91968 A10 1.87311 0.00000 -0.00000 0.00004 0.00003 1.87314 D1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 3.14155 -0.00000 0.00003 -0.00001 0.00002 3.14157 D3 -0.00068 0.00000 0.00033 -0.00000 0.00032 -0.00035 D4 2.11098 -0.00000 0.00036 -0.00002 0.00033 2.11132 D5 -2.11245 0.00000 0.00035 0.00002 0.00037 -2.11208 D6 3.14096 0.00000 0.00030 0.00000 0.00030 3.14126 D7 -1.03057 -0.00000 0.00033 -0.00002 0.00031 -1.03026 D8 1.02919 0.00000 0.00032 0.00003 0.00035 1.02954 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000421 0.001800 YES RMS Displacement 0.000156 0.001200 YES Predicted change in Energy=-7.583332D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2101 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3588 -DE/DX = 0.0 ! ! R3 R(2,5) 1.5082 -DE/DX = 0.0 ! ! R4 R(3,4) 0.9757 -DE/DX = 0.0 ! ! R5 R(5,6) 1.0901 -DE/DX = 0.0 ! ! R6 R(5,7) 1.095 -DE/DX = 0.0 ! ! R7 R(5,8) 1.095 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.4563 -DE/DX = 0.0 ! ! A2 A(1,2,5) 126.1938 -DE/DX = 0.0 ! ! A3 A(3,2,5) 111.3499 -DE/DX = 0.0 ! ! A4 A(2,3,4) 105.8695 -DE/DX = 0.0 ! ! A5 A(2,5,6) 109.5085 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.0016 -DE/DX = 0.0 ! ! A7 A(2,5,8) 110.0055 -DE/DX = 0.0 ! ! A8 A(6,5,7) 109.9877 -DE/DX = 0.0 ! ! A9 A(6,5,8) 109.991 -DE/DX = 0.0 ! ! A10 A(7,5,8) 107.321 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) 0.0001 -DE/DX = 0.0 ! ! D2 D(5,2,3,4) 179.9976 -DE/DX = 0.0 ! ! D3 D(1,2,5,6) -0.0387 -DE/DX = 0.0 ! ! D4 D(1,2,5,7) 120.9504 -DE/DX = 0.0 ! ! D5 D(1,2,5,8) -121.0344 -DE/DX = 0.0 ! ! D6 D(3,2,5,6) 179.9638 -DE/DX = 0.0 ! ! D7 D(3,2,5,7) -59.0471 -DE/DX = 0.0 ! ! D8 D(3,2,5,8) 58.9682 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Summary of Optimized Potential Surface Scan (add -229.0 to energies): 1 2 3 4 5 Eigenvalues -- -0.081787 -0.081568 -0.080921 -0.079871 -0.078460 R1 1.210052 1.209906 1.209728 1.209336 1.208836 R2 1.358789 1.359295 1.360127 1.361742 1.363863 R3 1.508146 1.508109 1.508152 1.508168 1.508181 R4 0.975707 0.975598 0.975385 0.975024 0.974556 R5 1.090107 1.090122 1.090159 1.090214 1.090263 R6 1.094974 1.094799 1.094682 1.094656 1.094715 R7 1.094974 1.095143 1.095320 1.095428 1.095499 A1 122.455656 122.485535 122.524568 122.591233 122.669773 A2 126.181619 126.188614 126.143803 126.091547 126.017794 A3 111.362725 111.317909 111.298395 111.241106 111.178614 A4 105.863251 105.925209 106.110435 106.388627 106.750537 A5 109.499011 109.528781 109.554667 109.605246 109.671870 A6 110.007514 110.084779 110.132751 110.121767 110.066847 A7 110.007514 109.901994 109.837714 109.805604 109.804093 A8 109.991388 110.091896 110.172742 110.218858 110.240544 A9 109.991388 109.885623 109.807374 109.776293 109.786902 A10 107.318824 107.321331 107.307524 107.282816 107.237783 D1 0.000000 5.999971 11.999972 17.999971 23.999971 D2 180.000000 -174.966780 -169.978493 -164.995467 -159.974235 D3 0.000000 2.418195 3.974016 4.733444 4.815113 D4 120.991313 123.602047 125.305449 126.147831 126.264309 D5 -120.991313 -118.394728 -116.718258 -115.932189 -115.904686 D6 180.000000 -176.571389 -173.960208 -172.143263 -171.048450 D7 -59.008687 -55.387538 -52.628775 -50.728876 -49.599254 D8 59.008687 62.615688 65.347518 67.191104 68.231751 6 7 8 9 10 Eigenvalues -- -0.076746 -0.074796 -0.072685 -0.070490 -0.068296 R1 1.208254 1.207575 1.206873 1.206122 1.205345 R2 1.366446 1.369423 1.372659 1.375988 1.379380 R3 1.508292 1.508246 1.508236 1.508300 1.508348 R4 0.974024 0.973470 0.972922 0.972395 0.971901 R5 1.090368 1.090388 1.090457 1.090532 1.090616 R6 1.094793 1.094952 1.095101 1.095238 1.095371 R7 1.095489 1.095558 1.095583 1.095606 1.095634 A1 122.767572 122.798057 122.828789 122.824423 122.779814 A2 125.898490 125.833472 125.730584 125.635130 125.545326 A3 111.130654 111.097211 111.104625 111.153129 111.254369 A4 107.179844 107.624907 108.084862 108.543672 108.968420 A5 109.742435 109.832930 109.924997 110.021528 110.114544 A6 109.973654 109.867941 109.750467 109.626992 109.510342 A7 109.830251 109.861904 109.906424 109.947901 109.996853 A8 110.234449 110.236308 110.221905 110.206062 110.185757 A9 109.820487 109.878568 109.936297 109.994960 110.045079 A10 107.204468 107.124132 107.057480 106.995259 106.934965 D1 30.000078 35.999935 42.000002 47.999919 53.999927 D2 -154.903227 -149.666165 -144.310801 -138.780150 -133.068779 D3 4.346651 3.639530 2.764025 1.830737 0.863890 D4 125.773972 125.059510 124.149687 123.179073 122.171283 D5 -116.475833 -117.332543 -118.367088 -119.462252 -120.583674 D6 -170.563030 -170.484937 -170.702486 -171.157881 -171.830694 D7 -49.135709 -49.064957 -49.316823 -49.809544 -50.523301 D8 68.614486 68.542990 68.166401 67.549130 66.721742 11 12 13 14 15 Eigenvalues -- -0.066183 -0.064235 -0.062527 -0.061128 -0.060094 R1 1.204579 1.203822 1.203074 1.202455 1.201932 R2 1.382623 1.385612 1.388014 1.390113 1.391381 R3 1.508415 1.508563 1.508602 1.509055 1.509506 R4 0.971460 0.971102 0.970660 0.970558 0.970481 R5 1.090705 1.090782 1.091025 1.090961 1.090986 R6 1.095485 1.095576 1.095636 1.095695 1.095706 R7 1.095671 1.095725 1.095756 1.095881 1.095993 A1 122.694449 122.568834 122.457003 122.254565 122.016321 A2 125.468339 125.404632 125.294292 125.263274 125.268181 A3 111.406443 111.609551 111.859607 112.142727 112.448279 A4 109.351580 109.673455 109.983677 110.157716 110.222635 A5 110.209542 110.294660 110.394901 110.431069 110.463835 A6 109.401849 109.308478 109.234612 109.181030 109.159966 A7 110.043732 110.087806 110.169304 110.208754 110.263887 A8 110.161816 110.140688 110.080993 110.080227 110.055651 A9 110.082241 110.108364 110.073226 110.089419 110.053231 A10 106.882918 106.836960 106.819171 106.778642 106.771091 D1 59.999958 65.999982 72.000162 78.000070 84.000130 D2 -127.158233 -121.045687 -114.812538 -108.363973 -101.645768 D3 -0.069738 -0.942724 -1.690232 -2.460654 -3.063984 D4 121.198507 120.293140 119.487410 118.704309 118.077592 D5 -121.656388 -122.646975 -123.470614 -124.311662 -124.928117 D6 -172.671814 -173.656645 -174.646015 -175.868204 -177.199936 D7 -51.403569 -52.420781 -53.468373 -54.703242 -56.058360 D8 65.741536 64.639104 63.573603 62.280787 60.935931 16 17 18 19 20 Eigenvalues -- -0.059459 -0.059239 -0.059421 -0.059972 -0.060838 R1 1.201501 1.201243 1.201152 1.201094 1.201250 R2 1.391930 1.391483 1.390423 1.388469 1.386353 R3 1.510080 1.510763 1.511568 1.512340 1.513282 R4 0.970442 0.970491 0.970578 0.970604 0.970771 R5 1.091000 1.091000 1.090970 1.091029 1.090893 R6 1.095709 1.095730 1.095713 1.095622 1.095634 R7 1.096109 1.096253 1.096391 1.096601 1.096752 A1 121.817861 121.596843 121.403480 121.162315 121.010535 A2 125.227795 125.181549 125.132200 125.089259 125.047044 A3 112.752638 113.078168 113.369345 113.689247 113.908227 A4 110.200847 110.232033 110.171490 110.073182 110.028297 A5 110.470356 110.449938 110.398984 110.348371 110.234446 A6 109.148577 109.180749 109.202149 109.315080 109.357404 A7 110.342973 110.449118 110.575778 110.663673 110.811649 A8 110.023306 109.971545 109.942096 109.870530 109.856485 A9 110.006396 109.928755 109.823846 109.720045 109.581465 A10 106.776042 106.789111 106.829895 106.857859 106.940440 D1 90.000110 96.000063 102.000064 108.000061 114.000134 D2 -94.906983 -88.139631 -81.369908 -74.660769 -68.023168 D3 -3.670978 -4.155056 -4.515101 -4.646132 -4.667945 D4 117.427253 116.886884 116.472021 116.293002 116.209112 D5 -125.533442 -125.977162 -126.255640 -126.280627 -126.149962 D6 -178.565955 -179.840678 179.002129 178.136563 177.450281 D7 -57.467724 -58.798738 -60.010749 -60.924302 -61.672662 D8 59.571581 58.337215 57.261590 56.502068 55.968264 21 22 23 24 25 Eigenvalues -- -0.061954 -0.063245 -0.064635 -0.066050 -0.067422 R1 1.201486 1.201779 1.202052 1.202318 1.202564 R2 1.383600 1.380598 1.377677 1.374887 1.372331 R3 1.514261 1.515250 1.516118 1.516907 1.517599 R4 0.970873 0.970938 0.971003 0.971068 0.971130 R5 1.090798 1.090697 1.090600 1.090504 1.090411 R6 1.095613 1.095596 1.095586 1.095602 1.095664 R7 1.096941 1.097142 1.097330 1.097479 1.097562 A1 120.845484 120.729651 120.592158 120.463052 120.342118 A2 124.991709 124.904529 124.861808 124.837266 124.823560 A3 114.144318 114.356925 114.542172 114.698288 114.833919 A4 109.984249 109.990344 109.977765 109.987028 110.007532 A5 110.109818 109.962755 109.825186 109.693869 109.574789 A6 109.457026 109.599848 109.752160 109.916028 110.075490 A7 110.934385 111.023614 111.070454 111.076138 111.054223 A8 109.823510 109.794063 109.765154 109.728906 109.677917 A9 109.445877 109.300756 109.164751 109.048966 108.966081 A10 107.016891 107.112305 107.220252 107.337429 107.454864 D1 120.000116 126.000030 132.000024 138.000023 144.000023 D2 -61.488323 -55.033123 -48.680936 -42.409174 -36.220070 D3 -4.535380 -3.988778 -3.274494 -2.417288 -1.607921 D4 116.285972 116.794285 117.482496 118.315343 119.086627 D5 -125.844458 -125.075760 -124.129786 -123.044379 -122.039146 D6 177.024512 177.094118 177.439895 178.012439 178.623462 D7 -62.154136 -62.122819 -61.803115 -61.254930 -60.681989 D8 55.715434 56.007136 56.584603 57.385348 58.192237 26 27 28 29 30 Eigenvalues -- -0.068687 -0.069793 -0.070697 -0.071365 -0.071775 R1 1.202778 1.202953 1.203090 1.203195 1.203253 R2 1.370071 1.368164 1.366651 1.365643 1.364886 R3 1.518188 1.518667 1.519041 1.519299 1.519475 R4 0.971175 0.971203 0.971219 0.971213 0.971210 R5 1.090328 1.090258 1.090200 1.090152 1.090131 R6 1.095777 1.095935 1.096129 1.096348 1.096591 R7 1.097576 1.097520 1.097407 1.097245 1.097040 A1 120.235562 120.143209 120.067413 120.002823 119.966483 A2 124.815445 124.811569 124.810269 124.811151 124.817072 A3 114.948907 115.045208 115.122317 115.186024 115.216442 A4 110.038684 110.077221 110.116935 110.109466 110.165821 A5 109.472338 109.388127 109.322371 109.277443 109.245660 A6 110.219398 110.345683 110.457568 110.561477 110.649149 A7 111.019494 110.976958 110.926015 110.869297 110.806541 A8 109.609502 109.525417 109.431547 109.332097 109.224982 A9 108.920002 108.910139 108.931404 108.976413 109.048144 A10 107.563518 107.658074 107.735280 107.786935 107.828948 D1 150.000024 156.000057 162.000051 168.000099 174.000087 D2 -30.101804 -24.040770 -18.012776 -12.015761 -6.017723 D3 -0.971773 -0.539916 -0.265375 -0.084221 -0.015790 D4 119.663507 120.016940 120.203460 120.297837 120.268133 D5 -121.256544 -120.730808 -120.408091 -120.218253 -120.179039 D6 179.135385 179.503085 179.748146 179.932508 180.003003 D7 -60.229335 -59.940059 -59.783019 -59.685435 -59.713074 D8 58.850614 59.312193 59.605430 59.798476 59.839754 31 32 33 34 35 Eigenvalues -- -0.071913 -0.071775 -0.071365 -0.070697 -0.069793 R1 1.203274 1.203256 1.203200 1.203104 1.202968 R2 1.364679 1.364897 1.365544 1.366619 1.368108 R3 1.519535 1.519489 1.519341 1.519087 1.518725 R4 0.971210 0.971210 0.971208 0.971202 0.971187 R5 1.090121 1.090128 1.090153 1.090194 1.090251 R6 1.096831 1.097058 1.097261 1.097427 1.097544 R7 1.096811 1.096574 1.096340 1.096120 1.095925 A1 119.960786 119.978872 120.020302 120.083327 120.164915 A2 124.808354 124.800602 124.793359 124.786913 124.782357 A3 115.230860 115.220527 115.186338 115.129758 115.052709 A4 110.168326 110.158411 110.134605 110.098570 110.056973 A5 109.235413 109.243591 109.270331 109.315823 109.380139 A6 110.729936 110.803604 110.871319 110.932347 110.985181 A7 110.733515 110.652812 110.562497 110.461743 110.349561 A8 109.128731 109.042967 108.973291 108.924916 108.902601 A9 109.135080 109.231408 109.331837 109.431900 109.526987 A10 107.840678 107.829094 107.794490 107.737405 107.659930 D1 -179.999931 -173.999872 -167.999919 -161.999901 -155.999998 D2 -0.011527 5.994681 12.003501 18.018437 24.047735 D3 0.015760 0.041984 0.118860 0.283369 0.561502 D4 120.224403 120.195658 120.245709 120.417778 120.743030 D5 -120.202978 -120.250854 -120.258963 -120.184333 -119.994630 D6 180.027995 -179.952270 -179.884746 -179.735951 -179.488745 D7 -59.763361 -59.798596 -59.757897 -59.601542 -59.307217 D8 59.809258 59.754891 59.737431 59.796347 59.955123 36 37 38 39 40 Eigenvalues -- -0.068687 -0.067421 -0.066050 -0.064634 -0.063244 R1 1.202793 1.202579 1.202331 1.202057 1.201774 R2 1.369989 1.372229 1.374775 1.377551 1.380456 R3 1.518254 1.517674 1.516983 1.516190 1.515308 R4 0.971161 0.971120 0.971064 0.970996 0.970923 R5 1.090322 1.090404 1.090496 1.090596 1.090699 R6 1.097602 1.097591 1.097509 1.097362 1.097169 R7 1.095766 1.095651 1.095587 1.095568 1.095584 A1 120.261999 120.371608 120.491101 120.618860 120.754653 A2 124.781098 124.785514 124.798937 124.825051 124.865096 A3 114.956806 114.842476 114.708597 114.552355 114.371540 A4 110.016319 109.981818 109.957989 109.947084 109.953168 A5 109.462942 109.563784 109.681888 109.814741 109.955267 A6 111.029015 111.062558 111.082507 111.077142 111.035582 A7 110.223574 110.081996 109.925124 109.762407 109.606058 A8 108.911625 108.956292 109.038542 109.153795 109.292226 A9 109.611709 109.681569 109.734183 109.771877 109.799665 A10 107.565449 107.457327 107.339360 107.218247 107.104628 D1 -150.000081 -144.000058 -138.000082 -132.000104 -126.000129 D2 30.107988 36.219897 42.404827 48.669804 55.022740 D3 0.990527 1.602714 2.392893 3.243663 4.001995 D4 121.264783 122.019837 123.003149 124.082633 125.081110 D5 -119.644122 -119.093453 -118.344411 -117.521526 -116.787215 D6 -179.123120 -178.628348 -178.032010 -177.458624 -177.069329 D7 -58.848864 -58.211225 -57.421754 -56.619653 -55.990215 D8 60.242231 60.675485 61.230686 61.776187 62.141460 41 42 43 44 45 Eigenvalues -- -0.061954 -0.060838 -0.059972 -0.059421 -0.059239 R1 1.201507 1.201317 1.201159 1.201138 1.201253 R2 1.383449 1.386223 1.388538 1.390393 1.391508 R3 1.514318 1.513400 1.512419 1.511559 1.510755 R4 0.970840 0.970768 0.970655 0.970568 0.970480 R5 1.090802 1.090870 1.090954 1.090988 1.091018 R6 1.096948 1.096736 1.096569 1.096394 1.096238 R7 1.095625 1.095646 1.095679 1.095702 1.095720 A1 120.880145 121.036196 121.213863 121.399326 121.599070 A2 124.954245 125.012479 125.069221 125.130181 125.181199 A3 114.147198 113.917212 113.657878 113.375429 113.076334 A4 110.010013 110.043122 110.105631 110.160854 110.222905 A5 110.098173 110.218591 110.325981 110.402224 110.452606 A6 110.937791 110.824086 110.697212 110.566672 110.452580 A7 109.474284 109.358475 109.278750 109.211848 109.173153 A8 109.441279 109.580532 109.709100 109.826653 109.922634 A9 109.820704 109.863570 109.892903 109.939340 109.975294 A10 107.015594 106.937186 106.872931 106.825798 106.792973 D1 -120.000026 -114.000030 -108.000053 -102.000054 -96.000036 D2 61.485915 68.021621 74.658343 81.371562 88.139073 D3 4.448332 4.642428 4.680589 4.472213 4.159717 D4 125.746069 126.120892 126.308649 126.212371 125.978218 D5 -116.373208 -116.234101 -116.248827 -116.519773 -116.883656 D6 -177.107667 -177.472605 -178.097363 -179.046802 179.846070 D7 -55.809929 -55.994141 -56.469303 -57.306644 -58.335429 D8 62.070793 61.650866 60.973221 59.961212 58.802698 46 47 48 49 50 Eigenvalues -- -0.059459 -0.060094 -0.061129 -0.062527 -0.064235 R1 1.201515 1.201928 1.202448 1.203060 1.203779 R2 1.391861 1.391387 1.390151 1.388345 1.385793 R3 1.510063 1.509527 1.509058 1.508642 1.508449 R4 0.970447 0.970485 0.970591 0.970799 0.971080 R5 1.091012 1.090976 1.090950 1.090854 1.090794 R6 1.096102 1.095978 1.095866 1.095759 1.095672 R7 1.095727 1.095724 1.095691 1.095700 1.095619 A1 121.803765 122.023632 122.217734 122.371318 122.536689 A2 125.231155 125.264123 125.312864 125.407742 125.458189 A3 112.763099 112.446467 112.141245 111.838461 111.585830 A4 110.234861 110.219277 110.093091 109.977851 109.681972 A5 110.473641 110.459513 110.433172 110.378363 110.309787 A6 110.352422 110.266938 110.202094 110.124700 110.090607 A7 109.151306 109.154706 109.177401 109.224683 109.284747 A8 110.003964 110.067337 110.095027 110.144228 110.133418 A9 110.013803 110.046683 110.082643 110.092565 110.123812 A10 106.772243 106.772475 106.778644 106.807323 106.833494 D1 -90.000043 -84.000061 -78.000042 -72.000107 -66.000104 D2 94.910115 101.630942 108.254267 114.745982 121.060801 D3 3.721200 3.192992 2.555349 1.879088 1.131244 D4 125.589130 125.074038 124.410362 123.708016 122.878710 D5 -117.369083 -117.931339 -118.611595 -119.296036 -120.077971 D6 178.611992 177.345180 176.069978 174.887245 173.821887 D7 -59.520077 -60.773775 -62.075009 -63.283826 -64.430646 D8 57.521710 56.220849 54.903034 53.712122 52.612673 51 52 53 54 55 Eigenvalues -- -0.066183 -0.068295 -0.070490 -0.072684 -0.074796 R1 1.204546 1.205331 1.206109 1.206865 1.207582 R2 1.382788 1.379503 1.376097 1.372709 1.369468 R3 1.508319 1.508254 1.508224 1.508211 1.508202 R4 0.971447 0.971888 0.972383 0.972914 0.973469 R5 1.090713 1.090625 1.090539 1.090460 1.090389 R6 1.095622 1.095583 1.095556 1.095538 1.095525 R7 1.095526 1.095412 1.095280 1.095135 1.094982 A1 122.662774 122.751119 122.799295 122.808092 122.782249 A2 125.524367 125.599444 125.684122 125.775672 125.870051 A3 111.380173 111.226863 111.127238 111.078837 111.075151 A4 109.354392 108.969204 108.539661 108.084809 107.623190 A5 110.223680 110.129278 110.031599 109.934580 109.841917 A6 110.046315 110.003612 109.959373 109.914692 109.870277 A7 109.376462 109.482851 109.601362 109.725396 109.848965 A8 110.106628 110.068009 110.017148 109.957735 109.894154 A9 110.148106 110.169871 110.190246 110.208941 110.225585 A10 106.879961 106.933086 106.992436 107.055830 107.120585 D1 -60.000094 -54.000080 -48.000172 -42.000133 -36.000096 D2 127.169545 133.081864 138.793924 144.320677 149.677197 D3 0.255572 -0.659274 -1.613246 -2.572591 -3.504894 D4 121.883683 120.830912 119.721317 118.596631 117.497579 D5 -120.988284 -121.938635 -122.931885 -123.932165 -124.905126 D6 172.837969 172.014276 171.354528 170.878301 170.604186 D7 -65.533920 -66.495538 -67.310908 -67.952477 -68.393340 D8 51.594113 50.734915 50.035890 49.518727 49.203954 56 57 58 59 60 Eigenvalues -- -0.076746 -0.078460 -0.079871 -0.080921 -0.081568 R1 1.208246 1.208840 1.209333 1.209725 1.209967 R2 1.366494 1.363871 1.361749 1.360174 1.359153 R3 1.508189 1.508193 1.508160 1.508156 1.508153 R4 0.974025 0.974558 0.975024 0.975395 0.975626 R5 1.090329 1.090269 1.090213 1.090159 1.090116 R6 1.095510 1.095496 1.095437 1.095323 1.095176 R7 1.094836 1.094708 1.094652 1.094671 1.094777 A1 122.729091 122.671345 122.594307 122.521656 122.475052 A2 125.961309 126.015935 126.086233 126.151793 126.177642 A3 111.107522 111.179430 111.243544 111.293340 111.339252 A4 107.172881 106.747356 106.385665 106.099827 105.931876 A5 109.755814 109.672373 109.604807 109.554461 109.519552 A6 109.830318 109.804137 109.802584 109.835499 109.904365 A7 109.964761 110.067143 110.125873 110.133453 110.093956 A8 109.833300 109.784046 109.773691 109.804960 109.878253 A9 110.237282 110.241337 110.221108 110.175602 110.099082 A10 107.183544 107.238992 107.282486 107.308791 107.319411 D1 -30.000170 -24.000038 -17.999921 -12.000007 -5.999989 D2 154.885192 159.966384 164.991815 169.977630 174.973697 D3 -4.332053 -4.874608 -4.767447 -4.000825 -2.355413 D4 116.514815 115.842007 115.892803 116.686950 118.444054 D5 -125.765814 -126.325306 -126.186979 -125.336127 -123.548084 D6 170.590019 170.997227 172.113438 173.933987 176.626947 D7 -68.563113 -68.286158 -67.226312 -65.378238 -62.573587 D8 49.156258 49.546529 50.693906 52.598685 55.434275 61 Eigenvalues -- -0.081787 R1 1.210054 R2 1.358824 R3 1.508158 R4 0.975709 R5 1.090098 R6 1.094973 R7 1.094964 A1 122.456343 A2 126.193771 A3 111.349887 A4 105.869543 A5 109.508537 A6 110.001556 A7 110.005454 A8 109.987740 A9 109.991043 A10 107.321047 D1 0.000059 D2 179.997637 D3 -0.038722 D4 120.950384 D5 -121.034378 D6 179.963810 D7 -59.047084 D8 58.968153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.013366 -0.495723 0.071382 2 6 0 -0.004117 -0.151324 1.231354 3 8 0 1.146972 0.007203 1.935816 4 1 0 1.870133 -0.208596 1.317370 5 6 0 -1.213307 0.154132 2.079351 6 1 0 -2.117693 0.018429 1.486069 7 1 0 -1.235441 -0.506898 2.951998 8 1 0 -1.160148 1.182778 2.450844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.210054 0.000000 3 O 2.252872 1.358824 0.000000 4 H 2.276510 1.877097 0.975709 0.000000 5 C 2.427778 1.508158 2.369199 3.196840 0.000000 6 H 2.587254 2.135626 3.295518 3.997845 1.090098 7 H 3.129144 2.145509 2.640609 3.522156 1.094973 8 H 3.129587 2.145552 2.640082 3.521831 1.094964 6 7 8 6 H 0.000000 7 H 1.789773 0.000000 8 H 1.789803 1.764038 0.000000 Symmetry turned off by external request. Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2770221 9.4087682 5.2978974 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Alpha occ. eigenvalues -- -19.19565 -19.13907 -10.32365 -10.20059 -1.10411 Alpha occ. eigenvalues -- -1.01391 -0.75836 -0.60950 -0.48839 -0.47478 Alpha occ. eigenvalues -- -0.46708 -0.41243 -0.39321 -0.39196 -0.31842 Alpha occ. eigenvalues -- -0.27542 Alpha virt. eigenvalues -- 0.00979 0.07428 0.11542 0.15615 0.16980 Alpha virt. eigenvalues -- 0.21388 0.28870 0.33186 0.52253 0.54095 Alpha virt. eigenvalues -- 0.58306 0.60385 0.62028 0.67077 0.76111 Alpha virt. eigenvalues -- 0.78799 0.84539 0.85657 0.88994 0.92983 Alpha virt. eigenvalues -- 0.93348 0.96986 1.03403 1.06733 1.08913 Alpha virt. eigenvalues -- 1.33334 1.37581 1.40079 1.48760 1.57538 Alpha virt. eigenvalues -- 1.71398 1.73755 1.79817 1.80196 1.83967 Alpha virt. eigenvalues -- 1.89523 1.97667 2.04432 2.18812 2.21126 Alpha virt. eigenvalues -- 2.31628 2.43719 2.45772 2.64013 2.68706 Alpha virt. eigenvalues -- 2.81051 2.95242 3.06365 3.78758 4.01772 Alpha virt. eigenvalues -- 4.14430 4.43019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.995005 0.602455 -0.088022 0.011818 -0.075614 0.002807 2 C 0.602455 4.293607 0.269292 -0.005225 0.348080 -0.026012 3 O -0.088022 0.269292 8.257030 0.213969 -0.104507 0.003295 4 H 0.011818 -0.005225 0.213969 0.361107 0.010929 -0.000320 5 C -0.075614 0.348080 -0.104507 0.010929 5.260538 0.364755 6 H 0.002807 -0.026012 0.003295 -0.000320 0.364755 0.513655 7 H 0.001141 -0.018997 0.002575 -0.000330 0.355569 -0.022194 8 H 0.001146 -0.018993 0.002581 -0.000330 0.355547 -0.022200 7 8 1 O 0.001141 0.001146 2 C -0.018997 -0.018993 3 O 0.002575 0.002581 4 H -0.000330 -0.000330 5 C 0.355569 0.355547 6 H -0.022194 -0.022200 7 H 0.520475 -0.024174 8 H -0.024174 0.520502 Mulliken charges: 1 1 O -0.450737 2 C 0.555793 3 O -0.556212 4 H 0.408382 5 C -0.515296 6 H 0.186213 7 H 0.185936 8 H 0.185921 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.450737 2 C 0.555793 3 O -0.147830 5 C 0.042774 Electronic spatial extent (au): = 469.3681 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1680 Y= 0.4403 Z= 1.5068 Tot= 1.5788 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8877 YY= -23.1170 ZZ= -23.0947 XY= -0.9037 XZ= -2.1832 YZ= -0.8041 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.8121 YY= -1.4172 ZZ= -1.3949 XY= -0.9037 XZ= -2.1832 YZ= -0.8041 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 14.7547 YYY= 7.1646 ZZZ= -101.1222 XYY= 2.0892 XXY= 0.6066 XXZ= -29.2225 XZZ= -5.7598 YZZ= 0.8365 YYZ= -31.4025 XYZ= -1.2489 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.0741 YYYY= -34.6855 ZZZZ= -400.7501 XXXY= 2.4722 XXXZ= 28.7727 YYYX= 4.0864 YYYZ= -3.2362 ZZZX= -3.1168 ZZZY= -7.9844 XXYY= -31.0636 XXZZ= -90.7415 YYZZ= -68.0079 XXYZ= -3.9074 YYXZ= 5.1918 ZZXY= 0.3594 N-N= 1.207311771701D+02 E-N=-7.784171840415D+02 KE= 2.270707496067D+02 B after Tr= -0.015367 0.936424 0.137235 Rot= 0.989372 -0.143805 0.000781 -0.021516 Ang= -16.72 deg. Final structure in terms of initial Z-matrix: O C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 C,2,B4,1,A3,3,D2,0 H,5,B5,2,A4,1,D3,0 H,5,B6,2,A5,1,D4,0 H,5,B7,2,A6,1,D5,0 Variables: B1=1.21005442 B2=1.35882441 B3=0.97570867 B4=1.50815763 B5=1.09009839 B6=1.09497256 B7=1.09496432 A1=122.45634293 A2=105.86954328 A3=126.19377052 A4=109.50853653 A5=110.00155648 A6=110.00545392 D1=0.00005863 D2=-179.99720568 D3=-0.03872151 D4=120.95038404 D5=-121.03437824 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Scan\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\14-Aug-2023 \0\\#N B3LYP/6-31G(d) OPT(AddRedundant) NOSYMMETRY Geom=Connectivity\\ C2H4O2 acetic acid\\0,1\O,-0.0133658661,-0.4957226948,0.0713821405\C,- 0.0041173119,-0.1513238681,1.2313543896\O,1.1469718413,0.0072027708,1. 9358164827\H,1.8701334797,-0.2085962524,1.3173704973\C,-1.2133066212,0 .1541316278,2.0793506183\H,-2.1176934949,0.0184287738,1.4860685391\H,- 1.2354408264,-0.5068984684,2.9519984279\H,-1.1601483994,1.1827781113,2 .4508442003\\Version=ES64L-G16RevC.01\HF=-229.0817867,-229.0815681,-22 9.080921,-229.0798708,-229.0784604,-229.0767464,-229.0747964,-229.0726 846,-229.0704904,-229.0682956,-229.0661833,-229.0642348,-229.0625266,- 229.0611282,-229.0600939,-229.0594595,-229.0592388,-229.0594209,-229.0 599716,-229.0608382,-229.0619537,-229.0632445,-229.0646346,-229.06605, -229.0674215,-229.0686871,-229.0697933,-229.0706969,-229.0713651,-229. 071775,-229.071913,-229.0717748,-229.0713648,-229.0706966,-229.069793, -229.0686869,-229.0674213,-229.0660498,-229.0646344,-229.0632445,-229. 0619538,-229.0608382,-229.0599716,-229.0594206,-229.0592385,-229.05945 93,-229.060094,-229.0611286,-229.0625269,-229.0642347,-229.0661831,-22 9.0682954,-229.0704901,-229.0726844,-229.0747961,-229.0767462,-229.078 4603,-229.0798708,-229.080921,-229.0815682,-229.0817867\RMSD=8.141e-09 ,6.611e-09,4.028e-09,2.815e-09,6.371e-09,3.392e-09,6.234e-09,6.514e-09 ,6.266e-09,8.146e-09,7.895e-09,6.689e-09,5.504e-09,6.046e-09,8.464e-09 ,3.484e-09,3.172e-09,5.086e-09,9.040e-09,8.503e-09,8.086e-09,2.629e-09 ,3.628e-09,4.271e-09,3.858e-09,3.143e-09,8.904e-09,5.076e-09,7.892e-09 ,4.425e-09,4.411e-09,5.163e-09,4.458e-09,4.634e-09,8.914e-09,9.800e-09 ,3.544e-09,4.780e-09,6.037e-09,5.670e-09,6.651e-09,3.637e-09,5.494e-09 ,8.650e-09,2.153e-09,7.914e-09,6.634e-09,1.853e-09,5.512e-09,4.949e-09 ,4.400e-09,4.497e-09,4.539e-09,4.468e-09,4.129e-09,3.524e-09,2.516e-09 ,5.573e-09,7.911e-09,9.323e-09,3.018e-09\PG=C01 [X(C2H4O2)]\\@ The archive entry for this job was punched. AND THIS OUR LIFE, EXEMPT FROM PUBLIC HAUNT, FINDS TONGUES IN TREES, BOOKS IN THE RUNNING BROOKS, SERMONS IN STONES, AND GOOD IN EVERYTHING. I WOULD NOT CHANGE IT. -- W. SHAKESPEARE AS YOU LIKE IT, ACT II, SCENE 1. Job cpu time: 0 days 0 hours 24 minutes 4.8 seconds. Elapsed time: 0 days 0 hours 24 minutes 5.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 14 09:08:57 2023.