Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385464/Gau-84506.inp" -scrdir="/scratch/webmo-1704971/385464/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 84507. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 7-Jun-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- C2H4O2 syn,syn hydroxyacetal ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.275 B3 1.09 B4 1.5 B5 1.05 B6 1.09 B7 1.09 A1 120. A2 120. A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 D1 180. D2 0. D3 -41.91799 D4 120. D5 -120. 4 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,5) 1.5 estimate D2E/DX2 ! ! R3 R(1,7) 1.09 estimate D2E/DX2 ! ! R4 R(1,8) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.275 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(5,6) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,4) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,4) 120.0 estimate D2E/DX2 ! ! A10 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 180.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 120.0 estimate D2E/DX2 ! ! D4 D(7,1,2,4) -60.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) -120.0 estimate D2E/DX2 ! ! D6 D(8,1,2,4) 60.0 estimate D2E/DX2 ! ! D7 D(2,1,5,6) -41.918 estimate D2E/DX2 ! ! D8 D(7,1,5,6) -161.918 estimate D2E/DX2 ! ! D9 D(8,1,5,6) 78.082 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 36 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.540000 3 8 0 1.104182 0.000000 2.177500 4 1 0 -0.943968 0.000000 2.085000 5 8 0 1.414214 0.000000 -0.500000 6 1 0 1.989738 0.661352 0.077828 7 1 0 -0.513831 -0.889981 -0.363333 8 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 O 2.441460 1.275000 0.000000 4 H 2.288733 1.090000 2.050238 0.000000 5 O 1.500000 2.482257 2.695390 3.499035 0.000000 6 H 2.098214 2.556245 2.372808 3.615626 1.050000 7 H 1.090000 2.163046 3.140998 2.640345 2.127933 8 H 1.090000 2.163046 3.140998 2.640345 2.127933 6 7 8 6 H 0.000000 7 H 2.978106 0.000000 8 H 2.552401 1.779963 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661412 0.725969 0.007337 2 6 0 -0.864542 0.518763 0.018642 3 8 0 -1.348294 -0.659664 -0.035381 4 1 0 -1.531041 1.379544 0.072828 5 8 0 1.346323 -0.606201 -0.071519 6 1 0 0.860406 -1.287652 0.562524 7 1 0 0.939760 1.329329 -0.856711 8 1 0 0.965422 1.237312 0.920686 --------------------------------------------------------------------- Rotational constants (GHZ): 16.2017514 6.3797974 4.7495253 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.2392617261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.53D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.104121934 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14956 -19.14199 -10.29240 -10.25603 -1.04483 Alpha occ. eigenvalues -- -0.99532 -0.75029 -0.60846 -0.51414 -0.49855 Alpha occ. eigenvalues -- -0.47450 -0.43616 -0.38239 -0.36187 -0.29830 Alpha occ. eigenvalues -- -0.28647 Alpha virt. eigenvalues -- -0.07201 -0.00602 0.00050 0.02870 0.03734 Alpha virt. eigenvalues -- 0.06639 0.07234 0.08565 0.10047 0.13381 Alpha virt. eigenvalues -- 0.13752 0.14661 0.16781 0.18273 0.21094 Alpha virt. eigenvalues -- 0.22438 0.22596 0.24045 0.24883 0.26089 Alpha virt. eigenvalues -- 0.28135 0.29756 0.32699 0.39000 0.42548 Alpha virt. eigenvalues -- 0.43877 0.46729 0.48908 0.50622 0.51468 Alpha virt. eigenvalues -- 0.56836 0.58751 0.60902 0.64489 0.64993 Alpha virt. eigenvalues -- 0.74192 0.75693 0.80460 0.88027 0.95334 Alpha virt. eigenvalues -- 0.98796 1.00966 1.02532 1.05842 1.08466 Alpha virt. eigenvalues -- 1.09020 1.13498 1.14821 1.17517 1.23913 Alpha virt. eigenvalues -- 1.27409 1.35134 1.37326 1.42137 1.49439 Alpha virt. eigenvalues -- 1.50537 1.53412 1.61542 1.65675 1.65896 Alpha virt. eigenvalues -- 1.74401 1.80365 1.84861 1.93191 1.93696 Alpha virt. eigenvalues -- 1.97236 2.04817 2.11980 2.19654 2.22143 Alpha virt. eigenvalues -- 2.28579 2.37728 2.40549 2.47940 2.51106 Alpha virt. eigenvalues -- 2.55276 2.65436 2.69413 2.77305 2.82258 Alpha virt. eigenvalues -- 2.86906 2.99202 3.17649 3.28759 3.29551 Alpha virt. eigenvalues -- 3.31050 3.31781 3.39727 3.41882 3.44695 Alpha virt. eigenvalues -- 3.55612 3.59275 3.83036 3.90976 4.17253 Alpha virt. eigenvalues -- 4.27263 4.97029 5.00513 5.08036 5.33589 Alpha virt. eigenvalues -- 5.50350 5.79909 6.76593 6.80470 6.85505 Alpha virt. eigenvalues -- 6.93320 6.98282 7.00003 7.10372 7.13856 Alpha virt. eigenvalues -- 7.18526 7.33443 23.81691 23.93713 49.87485 Alpha virt. eigenvalues -- 49.90670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.820000 0.291334 -0.091706 -0.062493 0.239503 0.023474 2 C 0.291334 4.824981 0.430417 0.389747 -0.038303 -0.032654 3 O -0.091706 0.430417 8.095094 -0.051082 -0.002392 0.013429 4 H -0.062493 0.389747 -0.051082 0.605039 0.003357 0.001359 5 O 0.239503 -0.038303 -0.002392 0.003357 8.076367 0.241325 6 H 0.023474 -0.032654 0.013429 0.001359 0.241325 0.471001 7 H 0.420542 -0.038848 -0.002160 0.001705 -0.037841 0.006158 8 H 0.407925 -0.044958 0.001367 0.001760 -0.045120 -0.003445 7 8 1 C 0.420542 0.407925 2 C -0.038848 -0.044958 3 O -0.002160 0.001367 4 H 0.001705 0.001760 5 O -0.037841 -0.045120 6 H 0.006158 -0.003445 7 H 0.555203 -0.044005 8 H -0.044005 0.595519 Mulliken charges: 1 1 C -0.048580 2 C 0.218283 3 O -0.392968 4 H 0.110607 5 O -0.436897 6 H 0.279353 7 H 0.139246 8 H 0.130956 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221622 2 C 0.328890 3 O -0.392968 5 O -0.157544 Electronic spatial extent (au): = 273.0213 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0512 Y= 3.0020 Z= 1.0875 Tot= 3.1933 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.6348 YY= -21.3337 ZZ= -22.9384 XY= -1.5712 XZ= 0.7498 YZ= -1.8733 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.9992 YY= 3.3019 ZZ= 1.6973 XY= -1.5712 XZ= 0.7498 YZ= -1.8733 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.8264 YYY= -4.3138 ZZZ= 0.4343 XYY= 1.9644 XXY= 6.5344 XXZ= 0.5989 XZZ= 0.8534 YZZ= -0.4656 YYZ= 1.9521 XYZ= -1.6676 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -227.7035 YYYY= -95.5559 ZZZZ= -29.7955 XXXY= -2.7058 XXXZ= -0.1657 YYYX= -5.0388 YYYZ= -4.2798 ZZZX= 0.6502 ZZZY= -1.5149 XXYY= -49.1596 XXZZ= -38.8930 YYZZ= -19.9372 XXYZ= -1.4903 YYXZ= 1.5778 ZZXY= 1.1873 N-N= 1.152392617261D+02 E-N=-7.684179560469D+02 KE= 2.278009031152D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.050415430 0.009006420 0.014798738 2 6 0.086798397 -0.002488423 0.022430834 3 8 -0.079877422 0.003369420 -0.039708431 4 1 -0.006332906 -0.000363092 0.001463689 5 8 -0.010489970 0.031430368 0.033141018 6 1 -0.040268278 -0.041276669 -0.027727512 7 1 0.003895368 -0.001529355 -0.003345266 8 1 -0.004140619 0.001851332 -0.001053070 ------------------------------------------------------------------- Cartesian Forces: Max 0.086798397 RMS 0.032427327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.089030178 RMS 0.024435255 Search for a local minimum. Step number 1 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00369 0.06077 0.07169 Eigenvalues --- 0.11088 0.13787 0.16000 0.16000 0.22000 Eigenvalues --- 0.22107 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 0.74643 RFO step: Lambda=-3.22866567D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07746299 RMS(Int)= 0.00388361 Iteration 2 RMS(Cart)= 0.00303702 RMS(Int)= 0.00038664 Iteration 3 RMS(Cart)= 0.00001442 RMS(Int)= 0.00038642 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01581 0.00000 -0.04981 -0.04981 2.86037 R2 2.83459 -0.04966 0.00000 -0.13947 -0.13947 2.69512 R3 2.05980 0.00053 0.00000 0.00139 0.00139 2.06119 R4 2.05980 0.00381 0.00000 0.01003 0.01003 2.06983 R5 2.40940 -0.08903 0.00000 -0.11433 -0.11433 2.29507 R6 2.05980 0.00622 0.00000 0.01634 0.01634 2.07614 R7 1.98421 -0.06333 0.00000 -0.14692 -0.14692 1.83730 A1 1.91063 0.01295 0.00000 0.05355 0.05328 1.96391 A2 1.91063 0.00152 0.00000 0.01020 0.01076 1.92139 A3 1.91063 -0.00486 0.00000 -0.01251 -0.01326 1.89738 A4 1.91063 -0.01064 0.00000 -0.06434 -0.06426 1.84637 A5 1.91063 0.00064 0.00000 0.02106 0.02050 1.93113 A6 1.91063 0.00040 0.00000 -0.00796 -0.00797 1.90266 A7 2.09440 0.01022 0.00000 0.04051 0.03997 2.13436 A8 2.09440 -0.00707 0.00000 -0.03042 -0.03096 2.06343 A9 2.09440 -0.00315 0.00000 -0.01008 -0.01062 2.08378 A10 1.91063 -0.01602 0.00000 -0.08333 -0.08333 1.82731 D1 -0.00000 0.00564 0.00000 0.09785 0.09781 0.09781 D2 3.14159 0.00351 0.00000 0.03646 0.03643 -3.10516 D3 2.09440 0.00147 0.00000 0.05809 0.05819 2.15259 D4 -1.04720 -0.00065 0.00000 -0.00330 -0.00318 -1.05038 D5 -2.09440 -0.00009 0.00000 0.04693 0.04684 -2.04755 D6 1.04720 -0.00221 0.00000 -0.01446 -0.01453 1.03266 D7 -0.73161 0.00298 0.00000 0.06607 0.06500 -0.66661 D8 -2.82600 -0.00030 0.00000 0.06018 0.06076 -2.76524 D9 1.36279 0.00534 0.00000 0.09644 0.09692 1.45971 Item Value Threshold Converged? Maximum Force 0.089030 0.000450 NO RMS Force 0.024435 0.000300 NO Maximum Displacement 0.193190 0.001800 NO RMS Displacement 0.077364 0.001200 NO Predicted change in Energy=-1.789672D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.047629 0.021568 0.019723 2 6 0 0.042070 -0.004354 1.533131 3 8 0 1.063313 0.063529 2.186938 4 1 0 -0.927718 -0.028404 2.048844 5 8 0 1.366749 0.003557 -0.522157 6 1 0 1.887506 0.564156 0.077694 7 1 0 -0.446325 -0.868517 -0.372013 8 1 0 -0.496720 0.909817 -0.318499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513641 0.000000 3 O 2.393783 1.214500 0.000000 4 H 2.251917 1.098647 1.997930 0.000000 5 O 1.426195 2.445209 2.726695 3.446105 0.000000 6 H 1.919091 2.418085 2.319231 3.487412 0.972255 7 H 1.090734 2.148228 3.113832 2.607312 2.017497 8 H 1.095306 2.134136 3.070362 2.582698 2.082139 6 7 8 6 H 0.000000 7 H 2.775168 0.000000 8 H 2.441513 1.779853 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.653429 0.665158 0.025052 2 6 0 -0.848433 0.480833 -0.014226 3 8 0 -1.367567 -0.617124 -0.014035 4 1 0 -1.482914 1.377254 0.015613 5 8 0 1.358216 -0.571257 -0.067614 6 1 0 0.828477 -1.196925 0.455067 7 1 0 0.980578 1.258070 -0.830009 8 1 0 0.918696 1.192697 0.947566 --------------------------------------------------------------------- Rotational constants (GHZ): 18.3476326 6.3351036 4.8800388 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.4337942960 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.37D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.001600 0.002220 0.002741 Ang= 0.44 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.122909710 A.U. after 12 cycles NFock= 12 Conv=0.22D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.015825533 -0.005872796 -0.004291342 2 6 0.016975051 0.004296678 0.006031326 3 8 -0.009936645 0.000029386 -0.008029938 4 1 -0.006564854 -0.002126144 -0.001643791 5 8 -0.008928551 0.008692904 0.010541083 6 1 0.003196582 -0.006034441 -0.003797729 7 1 -0.005573942 0.000051914 0.000871281 8 1 -0.004993174 0.000962500 0.000319109 ------------------------------------------------------------------- Cartesian Forces: Max 0.016975051 RMS 0.007202798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012676810 RMS 0.004484530 Search for a local minimum. Step number 2 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.88D-02 DEPred=-1.79D-02 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8736D-01 Trust test= 1.05D+00 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00252 0.00371 0.05735 0.07010 Eigenvalues --- 0.11578 0.13970 0.15820 0.16898 0.22012 Eigenvalues --- 0.22560 0.28260 0.31332 0.34698 0.34813 Eigenvalues --- 0.34822 0.40770 0.70009 RFO step: Lambda=-3.98372045D-03 EMin= 2.37477021D-03 Quartic linear search produced a step of 0.08871. Iteration 1 RMS(Cart)= 0.08391876 RMS(Int)= 0.01079045 Iteration 2 RMS(Cart)= 0.00829895 RMS(Int)= 0.00176123 Iteration 3 RMS(Cart)= 0.00008891 RMS(Int)= 0.00175828 Iteration 4 RMS(Cart)= 0.00000011 RMS(Int)= 0.00175828 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86037 -0.00368 -0.00442 -0.01256 -0.01698 2.84339 R2 2.69512 -0.00790 -0.01237 -0.02314 -0.03552 2.65960 R3 2.06119 0.00217 0.00012 0.00664 0.00676 2.06795 R4 2.06983 0.00316 0.00089 0.00953 0.01042 2.08025 R5 2.29507 -0.01268 -0.01014 -0.01754 -0.02769 2.26739 R6 2.07614 0.00507 0.00145 0.01527 0.01672 2.09286 R7 1.83730 -0.00411 -0.01303 -0.00867 -0.02170 1.81560 A1 1.96391 -0.00016 0.00473 0.00416 0.00883 1.97274 A2 1.92139 -0.00101 0.00095 -0.00841 -0.00793 1.91346 A3 1.89738 -0.00302 -0.00118 -0.03175 -0.03327 1.86411 A4 1.84637 0.00293 -0.00570 0.04107 0.03521 1.88158 A5 1.93113 0.00319 0.00182 0.02629 0.02811 1.95924 A6 1.90266 -0.00187 -0.00071 -0.03101 -0.03260 1.87006 A7 2.13436 0.00092 0.00355 0.00553 0.00398 2.13834 A8 2.06343 -0.00514 -0.00275 -0.02822 -0.03607 2.02736 A9 2.08378 0.00425 -0.00094 0.03278 0.02669 2.11047 A10 1.82731 0.01048 -0.00739 0.07307 0.06568 1.89298 D1 0.09781 0.00013 0.00868 -0.01451 -0.00568 0.09212 D2 -3.10516 0.00081 0.00323 0.17871 0.18171 -2.92345 D3 2.15259 0.00304 0.00516 0.03403 0.03907 2.19165 D4 -1.05038 0.00372 -0.00028 0.22725 0.22646 -0.82392 D5 -2.04755 -0.00167 0.00416 -0.02815 -0.02345 -2.07100 D6 1.03266 -0.00100 -0.00129 0.16507 0.16395 1.19661 D7 -0.66661 0.00278 0.00577 0.21562 0.22146 -0.44515 D8 -2.76524 0.00221 0.00539 0.19705 0.20244 -2.56279 D9 1.45971 0.00108 0.00860 0.19657 0.20509 1.66480 Item Value Threshold Converged? Maximum Force 0.012677 0.000450 NO RMS Force 0.004485 0.000300 NO Maximum Displacement 0.237226 0.001800 NO RMS Displacement 0.087809 0.001200 NO Predicted change in Energy=-2.937432D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.053023 0.046622 0.019202 2 6 0 0.050100 0.058299 1.523811 3 8 0 1.056348 0.155799 2.170027 4 1 0 -0.921469 -0.152485 2.011832 5 8 0 1.349322 0.041609 -0.528850 6 1 0 1.950067 0.438621 0.107209 7 1 0 -0.466707 -0.845856 -0.342576 8 1 0 -0.534179 0.918742 -0.306993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504657 0.000000 3 O 2.375843 1.199849 0.000000 4 H 2.227073 1.107493 2.007941 0.000000 5 O 1.407401 2.429336 2.717132 3.413097 0.000000 6 H 1.939120 2.400267 2.265819 3.496100 0.960772 7 H 1.094312 2.137284 3.104220 2.496159 2.029841 8 H 1.100820 2.105609 3.040968 2.583500 2.089536 6 7 8 6 H 0.000000 7 H 2.773623 0.000000 8 H 2.563895 1.766247 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.651151 0.653310 0.034258 2 6 0 -0.842265 0.472677 0.001509 3 8 0 -1.361184 -0.609149 -0.002307 4 1 0 -1.442219 1.392148 -0.143991 5 8 0 1.354927 -0.561853 -0.059843 6 1 0 0.790230 -1.266641 0.267990 7 1 0 0.963356 1.286463 -0.801902 8 1 0 0.885372 1.200123 0.960508 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6518214 6.4158504 4.9351572 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.2774599776 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.30D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999996 -0.002779 0.000785 0.000594 Ang= -0.34 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.124362343 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005418809 0.003609718 -0.001688172 2 6 -0.004285273 -0.018424882 -0.003648036 3 8 0.007917780 0.007197484 0.005376618 4 1 -0.002540032 0.005882750 -0.000156864 5 8 -0.006884027 0.000229496 -0.005836699 6 1 0.003427361 0.001113609 0.006455862 7 1 -0.002081156 -0.000246944 0.001907078 8 1 -0.000973463 0.000638769 -0.002409786 ------------------------------------------------------------------- Cartesian Forces: Max 0.018424882 RMS 0.005598527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010120661 RMS 0.003375814 Search for a local minimum. Step number 3 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.45D-03 DEPred=-2.94D-03 R= 4.95D-01 Trust test= 4.95D-01 RLast= 5.09D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00176 0.00270 0.01115 0.05560 0.06553 Eigenvalues --- 0.10866 0.14097 0.15123 0.17035 0.22011 Eigenvalues --- 0.22360 0.28228 0.30598 0.34566 0.34815 Eigenvalues --- 0.34845 0.41880 0.73936 RFO step: Lambda=-6.08753342D-03 EMin= 1.75906317D-03 Quartic linear search produced a step of -0.26734. Iteration 1 RMS(Cart)= 0.08822865 RMS(Int)= 0.04005940 Iteration 2 RMS(Cart)= 0.03431191 RMS(Int)= 0.01210862 Iteration 3 RMS(Cart)= 0.00140477 RMS(Int)= 0.01201019 Iteration 4 RMS(Cart)= 0.00001638 RMS(Int)= 0.01201017 Iteration 5 RMS(Cart)= 0.00000044 RMS(Int)= 0.01201017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84339 0.00153 0.00454 -0.02103 -0.01649 2.82690 R2 2.65960 -0.00343 0.00949 -0.05398 -0.04448 2.61512 R3 2.06795 0.00056 -0.00181 0.01238 0.01058 2.07852 R4 2.08025 0.00174 -0.00279 0.01988 0.01709 2.09734 R5 2.26739 0.01012 0.00740 -0.02791 -0.02051 2.24688 R6 2.09286 0.00104 -0.00447 0.02880 0.02433 2.11719 R7 1.81560 0.00688 0.00580 -0.01255 -0.00675 1.80885 A1 1.97274 -0.00053 -0.00236 0.00851 0.00610 1.97884 A2 1.91346 -0.00207 0.00212 -0.02363 -0.02226 1.89119 A3 1.86411 0.00178 0.00889 -0.04697 -0.03847 1.82564 A4 1.88158 0.00246 -0.00941 0.07288 0.06327 1.94485 A5 1.95924 -0.00106 -0.00751 0.04061 0.03303 1.99227 A6 1.87006 -0.00070 0.00871 -0.05751 -0.05037 1.81970 A7 2.13834 0.00069 -0.00106 0.01892 -0.01591 2.12244 A8 2.02736 -0.00056 0.00964 -0.03926 -0.06382 1.96354 A9 2.11047 0.00076 -0.00714 0.06945 0.02572 2.13619 A10 1.89298 -0.00295 -0.01756 0.10604 0.08848 1.98147 D1 0.09212 0.00347 0.00152 0.28559 0.28317 0.37529 D2 -2.92345 -0.00449 -0.04858 -0.15854 -0.20305 -3.12650 D3 2.19165 0.00480 -0.01044 0.36738 0.35229 2.54394 D4 -0.82392 -0.00317 -0.06054 -0.07675 -0.13393 -0.95785 D5 -2.07100 0.00389 0.00627 0.26225 0.26510 -1.80591 D6 1.19661 -0.00408 -0.04383 -0.18188 -0.22112 0.97549 D7 -0.44515 0.00045 -0.05920 0.28872 0.22990 -0.21525 D8 -2.56279 0.00169 -0.05412 0.26253 0.20833 -2.35446 D9 1.66480 0.00161 -0.05483 0.26349 0.20835 1.87316 Item Value Threshold Converged? Maximum Force 0.010121 0.000450 NO RMS Force 0.003376 0.000300 NO Maximum Displacement 0.303071 0.001800 NO RMS Displacement 0.113595 0.001200 NO Predicted change in Energy=-5.062026D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.072380 0.036929 0.024065 2 6 0 0.088309 -0.055571 1.517047 3 8 0 1.020605 0.316178 2.154498 4 1 0 -0.940443 -0.141778 1.952320 5 8 0 1.335581 0.125024 -0.534176 6 1 0 2.024791 0.302112 0.106028 7 1 0 -0.482077 -0.827119 -0.370646 8 1 0 -0.582643 0.905577 -0.195474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495929 0.000000 3 O 2.348585 1.188998 0.000000 4 H 2.185386 1.120368 2.023933 0.000000 5 O 1.383861 2.407450 2.713801 3.381439 0.000000 6 H 1.972042 2.422576 2.281407 3.521143 0.957200 7 H 1.099908 2.117548 3.153019 2.464948 2.058446 8 H 1.109865 2.075261 2.905195 2.416194 2.098467 6 7 8 6 H 0.000000 7 H 2.790478 0.000000 8 H 2.693285 1.744429 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.639845 0.637657 0.056168 2 6 0 -0.833871 0.451754 -0.121051 3 8 0 -1.354138 -0.603258 0.052120 4 1 0 -1.398625 1.417244 -0.056966 5 8 0 1.357448 -0.541802 -0.038668 6 1 0 0.808746 -1.325803 -0.016280 7 1 0 0.986318 1.379087 -0.678702 8 1 0 0.741242 1.153495 1.033630 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0009886 6.4760754 5.0041875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 120.0517698586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.26D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999961 -0.007329 0.004012 -0.002973 Ang= -1.02 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.118531390 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004294837 -0.014725120 0.003479093 2 6 -0.036733533 0.030545610 -0.014033957 3 8 0.026536621 -0.006605431 0.020721415 4 1 0.006785389 -0.011124169 0.004025937 5 8 -0.000513557 -0.001205554 -0.024872050 6 1 -0.001430282 0.003169731 0.013608216 7 1 0.004279100 -0.000508671 -0.003392057 8 1 0.005371100 0.000453604 0.000463402 ------------------------------------------------------------------- Cartesian Forces: Max 0.036733533 RMS 0.014385862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029851344 RMS 0.009449117 Search for a local minimum. Step number 4 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 5.83D-03 DEPred=-5.06D-03 R=-1.15D+00 Trust test=-1.15D+00 RLast= 7.41D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00248 0.00354 0.04502 0.05883 0.06862 Eigenvalues --- 0.10836 0.14169 0.15535 0.16760 0.22043 Eigenvalues --- 0.23064 0.28489 0.30114 0.34623 0.34810 Eigenvalues --- 0.34824 0.40550 0.71935 RFO step: Lambda=-1.59291256D-03 EMin= 2.48447465D-03 Quartic linear search produced a step of -0.72326. Iteration 1 RMS(Cart)= 0.07018054 RMS(Int)= 0.01976637 Iteration 2 RMS(Cart)= 0.01672254 RMS(Int)= 0.00312401 Iteration 3 RMS(Cart)= 0.00032457 RMS(Int)= 0.00310569 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00310569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82690 0.00986 0.01193 0.01431 0.02623 2.85313 R2 2.61512 0.00289 0.03217 -0.00062 0.03155 2.64667 R3 2.07852 -0.00054 -0.00765 0.00058 -0.00707 2.07145 R4 2.09734 -0.00291 -0.01236 0.00077 -0.01160 2.08575 R5 2.24688 0.02985 0.01483 0.02393 0.03876 2.28564 R6 2.11719 -0.00381 -0.01760 -0.00151 -0.01911 2.09808 R7 1.80885 0.00866 0.00488 0.02196 0.02684 1.83569 A1 1.97884 0.00445 -0.00441 0.00261 -0.00169 1.97715 A2 1.89119 0.00331 0.01610 0.00181 0.01819 1.90939 A3 1.82564 -0.00098 0.02782 0.00539 0.03324 1.85888 A4 1.94485 -0.00390 -0.04576 0.00897 -0.03674 1.90810 A5 1.99227 -0.00506 -0.02389 -0.01983 -0.04375 1.94852 A6 1.81970 0.00252 0.03643 0.00130 0.03776 1.85746 A7 2.12244 0.00797 0.01150 0.00404 0.02468 2.14711 A8 1.96354 0.00706 0.04616 0.00535 0.06065 2.02419 A9 2.13619 -0.00774 -0.01860 -0.01520 -0.02466 2.11153 A10 1.98147 -0.01983 -0.06399 -0.04439 -0.10838 1.87308 D1 0.37529 -0.01235 -0.20481 -0.04107 -0.24585 0.12945 D2 -3.12650 0.00656 0.14686 -0.06078 0.08596 -3.04054 D3 2.54394 -0.01181 -0.25480 -0.02631 -0.28095 2.26298 D4 -0.95785 0.00710 0.09687 -0.04601 0.05085 -0.90700 D5 -1.80591 -0.00808 -0.19174 -0.02166 -0.21335 -2.01925 D6 0.97549 0.01083 0.15993 -0.04136 0.11846 1.09395 D7 -0.21525 0.00132 -0.16628 0.17277 0.00625 -0.20900 D8 -2.35446 -0.00337 -0.15068 0.16160 0.01120 -2.34326 D9 1.87316 -0.00039 -0.15070 0.16700 0.01627 1.88943 Item Value Threshold Converged? Maximum Force 0.029851 0.000450 NO RMS Force 0.009449 0.000300 NO Maximum Displacement 0.210221 0.001800 NO RMS Displacement 0.081049 0.001200 NO Predicted change in Energy=-2.046496D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.054504 0.046390 0.007133 2 6 0 0.066357 0.027601 1.516781 3 8 0 1.068542 0.204934 2.170301 4 1 0 -0.915836 -0.133124 2.008854 5 8 0 1.334719 0.123422 -0.555611 6 1 0 1.953162 0.340621 0.161313 7 1 0 -0.451533 -0.852276 -0.364221 8 1 0 -0.573412 0.903784 -0.290889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509812 0.000000 3 O 2.394306 1.209508 0.000000 4 H 2.231742 1.110257 2.019431 0.000000 5 O 1.400559 2.431612 2.740089 3.421592 0.000000 6 H 1.927498 2.344208 2.199317 3.445140 0.971405 7 H 1.096165 2.140225 3.138808 2.522745 2.044337 8 H 1.103730 2.108239 3.040043 2.545830 2.078463 6 7 8 6 H 0.000000 7 H 2.735278 0.000000 8 H 2.627778 1.761811 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.666008 0.644587 0.027939 2 6 0 -0.833611 0.478919 -0.028886 3 8 0 -1.379631 -0.599530 0.012572 4 1 0 -1.424774 1.417080 -0.084128 5 8 0 1.359916 -0.570438 -0.033462 6 1 0 0.709836 -1.281365 0.091460 7 1 0 0.992392 1.290751 -0.795179 8 1 0 0.885884 1.192242 0.960649 --------------------------------------------------------------------- Rotational constants (GHZ): 18.7271974 6.3466852 4.8888695 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9476848276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.29D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Lowest energy guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999984 -0.000852 0.000932 0.005511 Ang= -0.65 deg. B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999941 0.005930 -0.003248 0.008523 Ang= 1.25 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126030396 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001221872 -0.000234522 0.001918760 2 6 0.001086731 0.000860925 0.002453629 3 8 -0.003272144 -0.001397884 -0.005443514 4 1 0.001124742 0.000389383 -0.001140220 5 8 0.002127690 0.002300193 0.001750836 6 1 -0.001337878 -0.000811973 -0.000769381 7 1 -0.001142693 -0.000797206 0.001274878 8 1 0.000191680 -0.000308915 -0.000044989 ------------------------------------------------------------------- Cartesian Forces: Max 0.005443514 RMS 0.001800544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005857377 RMS 0.001923001 Search for a local minimum. Step number 5 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 DE= -1.67D-03 DEPred=-2.05D-03 R= 8.15D-01 TightC=F SS= 1.41D+00 RLast= 4.44D-01 DXNew= 4.2426D-01 1.3326D+00 Trust test= 8.15D-01 RLast= 4.44D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00219 0.00346 0.04277 0.06132 0.06793 Eigenvalues --- 0.11194 0.13393 0.15531 0.16290 0.22028 Eigenvalues --- 0.23845 0.28853 0.31492 0.34558 0.34784 Eigenvalues --- 0.34891 0.41738 0.80499 RFO step: Lambda=-6.35308161D-04 EMin= 2.19208779D-03 Quartic linear search produced a step of 0.00386. Iteration 1 RMS(Cart)= 0.05574758 RMS(Int)= 0.00238401 Iteration 2 RMS(Cart)= 0.00257955 RMS(Int)= 0.00002744 Iteration 3 RMS(Cart)= 0.00000714 RMS(Int)= 0.00002669 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002669 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85313 -0.00414 0.00004 -0.01321 -0.01317 2.83996 R2 2.64667 0.00041 -0.00005 -0.00617 -0.00622 2.64046 R3 2.07145 0.00075 0.00001 0.00336 0.00338 2.07483 R4 2.08575 -0.00034 0.00002 0.00128 0.00130 2.08704 R5 2.28564 -0.00586 0.00007 -0.00607 -0.00600 2.27964 R6 2.09808 -0.00156 0.00002 -0.00184 -0.00182 2.09626 R7 1.83569 -0.00160 0.00008 -0.00180 -0.00172 1.83396 A1 1.97715 -0.00234 0.00002 -0.00880 -0.00881 1.96835 A2 1.90939 -0.00095 -0.00002 -0.00909 -0.00909 1.90030 A3 1.85888 0.00076 -0.00002 -0.00292 -0.00300 1.85588 A4 1.90810 0.00246 0.00010 0.02679 0.02690 1.93500 A5 1.94852 0.00013 -0.00004 -0.00408 -0.00419 1.94433 A6 1.85746 -0.00001 -0.00005 -0.00261 -0.00271 1.85475 A7 2.14711 -0.00375 0.00003 -0.01417 -0.01417 2.13294 A8 2.02419 0.00135 -0.00001 0.00123 0.00119 2.02537 A9 2.11153 0.00241 0.00000 0.01268 0.01265 2.12418 A10 1.87308 -0.00093 -0.00008 -0.00846 -0.00854 1.86454 D1 0.12945 -0.00107 0.00014 -0.12622 -0.12605 0.00339 D2 -3.04054 -0.00069 -0.00045 -0.13668 -0.13711 3.10553 D3 2.26298 -0.00021 0.00028 -0.10442 -0.10416 2.15882 D4 -0.90700 0.00017 -0.00032 -0.11489 -0.11522 -1.02222 D5 -2.01925 -0.00029 0.00020 -0.11342 -0.11323 -2.13248 D6 1.09395 0.00009 -0.00040 -0.12389 -0.12429 0.96966 D7 -0.20900 0.00012 0.00091 0.11837 0.11925 -0.08975 D8 -2.34326 0.00116 0.00085 0.11655 0.11743 -2.22583 D9 1.88943 -0.00045 0.00087 0.10535 0.10622 1.99565 Item Value Threshold Converged? Maximum Force 0.005857 0.000450 NO RMS Force 0.001923 0.000300 NO Maximum Displacement 0.155746 0.001800 NO RMS Displacement 0.055333 0.001200 NO Predicted change in Energy=-3.582967D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.055577 0.040873 0.004332 2 6 0 0.069593 0.026906 1.507045 3 8 0 1.089759 0.135869 2.141576 4 1 0 -0.919785 -0.050707 2.002662 5 8 0 1.331077 0.186630 -0.547225 6 1 0 1.942490 0.329903 0.192710 7 1 0 -0.423080 -0.879577 -0.355056 8 1 0 -0.609127 0.871454 -0.292382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502843 0.000000 3 O 2.376209 1.206334 0.000000 4 H 2.225543 1.109292 2.022963 0.000000 5 O 1.397270 2.415963 2.700085 3.409492 0.000000 6 H 1.918194 2.308036 2.136089 3.407846 0.970492 7 H 1.097953 2.128817 3.090791 2.548054 2.061745 8 H 1.104416 2.100442 3.058014 2.492813 2.073239 6 7 8 6 H 0.000000 7 H 2.712713 0.000000 8 H 2.653175 1.762001 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664178 0.646352 -0.002738 2 6 0 -0.829693 0.482394 -0.004969 3 8 0 -1.357476 -0.602358 -0.005444 4 1 0 -1.422560 1.419189 0.033148 5 8 0 1.342473 -0.575232 -0.005700 6 1 0 0.669925 -1.270271 0.074654 7 1 0 0.955772 1.257699 -0.866872 8 1 0 0.909976 1.241627 0.894461 --------------------------------------------------------------------- Rotational constants (GHZ): 18.6087895 6.5077413 4.9706165 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5443109306 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999990 0.004215 -0.001238 0.000253 Ang= 0.50 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126256157 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002329800 0.002986327 0.000543295 2 6 -0.001606319 0.000985322 0.000388019 3 8 0.000251497 -0.000090485 0.000372643 4 1 0.001333234 -0.001277484 0.000005056 5 8 0.001434441 0.000093180 -0.000742287 6 1 0.000107818 -0.000800142 -0.000027622 7 1 -0.000023107 -0.000869626 0.000183372 8 1 0.000832236 -0.001027093 -0.000722476 ------------------------------------------------------------------- Cartesian Forces: Max 0.002986327 RMS 0.001085752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001637991 RMS 0.000727958 Search for a local minimum. Step number 6 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -2.26D-04 DEPred=-3.58D-04 R= 6.30D-01 TightC=F SS= 1.41D+00 RLast= 3.58D-01 DXNew= 7.1352D-01 1.0733D+00 Trust test= 6.30D-01 RLast= 3.58D-01 DXMaxT set to 7.14D-01 ITU= 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00569 0.04694 0.06324 0.06905 Eigenvalues --- 0.11312 0.12314 0.15531 0.16325 0.21986 Eigenvalues --- 0.23280 0.29851 0.30241 0.34523 0.34718 Eigenvalues --- 0.34924 0.41397 0.78290 RFO step: Lambda=-3.61762252D-04 EMin= 2.02624270D-03 Quartic linear search produced a step of -0.22954. Iteration 1 RMS(Cart)= 0.04777996 RMS(Int)= 0.00301106 Iteration 2 RMS(Cart)= 0.00258971 RMS(Int)= 0.00007254 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00007236 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83996 0.00077 0.00302 -0.00780 -0.00478 2.83518 R2 2.64046 0.00164 0.00143 0.00539 0.00682 2.64728 R3 2.07483 0.00068 -0.00078 0.00321 0.00243 2.07726 R4 2.08704 -0.00108 -0.00030 -0.00297 -0.00326 2.08378 R5 2.27964 0.00040 0.00138 -0.00265 -0.00127 2.27837 R6 2.09626 -0.00110 0.00042 -0.00622 -0.00580 2.09046 R7 1.83396 -0.00007 0.00040 0.00013 0.00053 1.83449 A1 1.96835 -0.00003 0.00202 -0.00956 -0.00755 1.96079 A2 1.90030 -0.00054 0.00209 -0.01262 -0.01055 1.88975 A3 1.85588 0.00117 0.00069 0.01111 0.01184 1.86772 A4 1.93500 -0.00041 -0.00617 0.01080 0.00455 1.93955 A5 1.94433 -0.00011 0.00096 -0.00171 -0.00072 1.94361 A6 1.85475 -0.00003 0.00062 0.00232 0.00298 1.85773 A7 2.13294 -0.00009 0.00325 -0.01237 -0.00932 2.12362 A8 2.02537 0.00066 -0.00027 0.00771 0.00724 2.03261 A9 2.12418 -0.00053 -0.00290 0.00588 0.00278 2.12695 A10 1.86454 0.00009 0.00196 -0.00846 -0.00650 1.85804 D1 0.00339 0.00045 0.02893 -0.00132 0.02758 0.03097 D2 3.10553 0.00140 0.03147 0.03327 0.06471 -3.11294 D3 2.15882 -0.00050 0.02391 -0.00324 0.02071 2.17954 D4 -1.02222 0.00045 0.02645 0.03135 0.05784 -0.96437 D5 -2.13248 -0.00019 0.02599 -0.00092 0.02507 -2.10741 D6 0.96966 0.00075 0.02853 0.03368 0.06220 1.03186 D7 -0.08975 -0.00034 -0.02737 0.15994 0.13256 0.04281 D8 -2.22583 0.00069 -0.02696 0.17524 0.14829 -2.07754 D9 1.99565 0.00106 -0.02438 0.16643 0.14205 2.13770 Item Value Threshold Converged? Maximum Force 0.001638 0.000450 NO RMS Force 0.000728 0.000300 NO Maximum Displacement 0.161460 0.001800 NO RMS Displacement 0.047565 0.001200 NO Predicted change in Energy=-2.170982D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.049884 0.060818 0.003089 2 6 0 0.066556 0.043910 1.503213 3 8 0 1.088124 0.189921 2.126668 4 1 0 -0.907513 -0.107186 2.005299 5 8 0 1.330453 0.220449 -0.542003 6 1 0 1.947259 0.244462 0.207243 7 1 0 -0.416414 -0.871038 -0.346966 8 1 0 -0.621845 0.880016 -0.302881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.500313 0.000000 3 O 2.367319 1.205660 0.000000 4 H 2.225686 1.106223 2.021279 0.000000 5 O 1.400879 2.410708 2.679825 3.406550 0.000000 6 H 1.917142 2.292772 2.103635 3.392106 0.970771 7 H 1.099240 2.119800 3.083526 2.521467 2.069040 8 H 1.102688 2.105931 3.050071 2.526631 2.074530 6 7 8 6 H 0.000000 7 H 2.671786 0.000000 8 H 2.695264 1.763614 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.661876 0.650716 0.005245 2 6 0 -0.829129 0.484489 -0.009230 3 8 0 -1.344855 -0.605158 0.008427 4 1 0 -1.428481 1.413931 -0.034628 5 8 0 1.334820 -0.577935 0.000275 6 1 0 0.651530 -1.265555 -0.051602 7 1 0 0.948851 1.263171 -0.861284 8 1 0 0.911897 1.241964 0.901815 --------------------------------------------------------------------- Rotational constants (GHZ): 18.4823023 6.5870987 5.0077447 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.7400735422 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.23D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000247 -0.000187 -0.000434 Ang= -0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126308072 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000535484 0.000942929 -0.001087488 2 6 -0.000515331 -0.000310011 -0.000533688 3 8 0.001336013 -0.000600652 0.002645327 4 1 -0.000202511 0.000335662 0.000727503 5 8 -0.001189797 -0.000010783 -0.000438488 6 1 0.000152163 0.000865349 -0.000100583 7 1 -0.000320324 -0.000500602 -0.000210307 8 1 0.001275270 -0.000721893 -0.001002277 ------------------------------------------------------------------- Cartesian Forces: Max 0.002645327 RMS 0.000884377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002852152 RMS 0.001160758 Search for a local minimum. Step number 7 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -5.19D-05 DEPred=-2.17D-04 R= 2.39D-01 Trust test= 2.39D-01 RLast= 2.71D-01 DXMaxT set to 7.14D-01 ITU= 0 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00946 0.04413 0.06493 0.06885 Eigenvalues --- 0.10900 0.11512 0.15640 0.17112 0.22026 Eigenvalues --- 0.24213 0.29992 0.32262 0.34490 0.34692 Eigenvalues --- 0.36083 0.41392 0.80727 RFO step: Lambda=-7.00165796D-05 EMin= 2.08579097D-03 Quartic linear search produced a step of -0.42336. Iteration 1 RMS(Cart)= 0.02209808 RMS(Int)= 0.00047384 Iteration 2 RMS(Cart)= 0.00044149 RMS(Int)= 0.00003235 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83518 0.00285 0.00202 0.00376 0.00578 2.84096 R2 2.64728 -0.00064 -0.00289 0.00238 -0.00050 2.64677 R3 2.07726 0.00063 -0.00103 0.00183 0.00080 2.07806 R4 2.08378 -0.00104 0.00138 -0.00314 -0.00176 2.08202 R5 2.27837 0.00243 0.00054 0.00076 0.00130 2.27967 R6 2.09046 0.00046 0.00246 -0.00174 0.00071 2.09117 R7 1.83449 0.00004 -0.00022 -0.00037 -0.00059 1.83390 A1 1.96079 0.00141 0.00320 0.00100 0.00420 1.96499 A2 1.88975 -0.00081 0.00447 -0.00671 -0.00223 1.88752 A3 1.86772 0.00134 -0.00501 0.01292 0.00789 1.87562 A4 1.93955 0.00007 -0.00193 -0.00118 -0.00309 1.93647 A5 1.94361 -0.00194 0.00031 -0.00556 -0.00528 1.93833 A6 1.85773 -0.00009 -0.00126 -0.00012 -0.00140 1.85633 A7 2.12362 0.00208 0.00395 0.00131 0.00534 2.12896 A8 2.03261 -0.00044 -0.00306 0.00240 -0.00057 2.03203 A9 2.12695 -0.00164 -0.00118 -0.00368 -0.00477 2.12218 A10 1.85804 0.00051 0.00275 0.00114 0.00389 1.86193 D1 0.03097 -0.00085 -0.01167 -0.01298 -0.02463 0.00634 D2 -3.11294 -0.00059 -0.02739 0.00119 -0.02618 -3.13912 D3 2.17954 -0.00040 -0.00877 -0.01856 -0.02735 2.15219 D4 -0.96437 -0.00014 -0.02449 -0.00439 -0.02890 -0.99327 D5 -2.10741 -0.00023 -0.01061 -0.01548 -0.02611 -2.13352 D6 1.03186 0.00003 -0.02633 -0.00131 -0.02765 1.00421 D7 0.04281 -0.00094 -0.05612 0.00490 -0.05121 -0.00840 D8 -2.07754 -0.00094 -0.06278 0.01371 -0.04907 -2.12660 D9 2.13770 0.00040 -0.06014 0.01825 -0.04190 2.09580 Item Value Threshold Converged? Maximum Force 0.002852 0.000450 NO RMS Force 0.001161 0.000300 NO Maximum Displacement 0.069230 0.001800 NO RMS Displacement 0.022146 0.001200 NO Predicted change in Energy=-1.051815D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050688 0.056455 0.003685 2 6 0 0.066580 0.039738 1.506880 3 8 0 1.089000 0.156693 2.136365 4 1 0 -0.912283 -0.082077 2.008433 5 8 0 1.329567 0.211087 -0.546106 6 1 0 1.946734 0.281097 0.199541 7 1 0 -0.416785 -0.876098 -0.344275 8 1 0 -0.616998 0.874457 -0.310860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503371 0.000000 3 O 2.374124 1.206347 0.000000 4 H 2.228344 1.106601 2.019532 0.000000 5 O 1.400612 2.416454 2.693786 3.411379 0.000000 6 H 1.919327 2.302687 2.121903 3.402641 0.970457 7 H 1.099664 2.121125 3.080198 2.532039 2.066991 8 H 1.101758 2.113815 3.068310 2.526118 2.069907 6 7 8 6 H 0.000000 7 H 2.687203 0.000000 8 H 2.680542 1.762284 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.663498 0.649318 0.000684 2 6 0 -0.830724 0.483742 -0.002209 3 8 0 -1.353065 -0.603652 0.000666 4 1 0 -1.429370 1.414434 -0.003300 5 8 0 1.340586 -0.576758 -0.001285 6 1 0 0.661491 -1.270005 0.003654 7 1 0 0.942761 1.254131 -0.874230 8 1 0 0.928308 1.246359 0.887978 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5422196 6.5288804 4.9775260 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5514328310 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000669 -0.000471 0.000243 Ang= 0.10 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126419349 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000346169 0.001024733 -0.000327504 2 6 -0.000097627 -0.000238536 -0.000506354 3 8 0.000532791 0.000017546 0.000773009 4 1 -0.000175420 -0.000049987 0.000226196 5 8 -0.000430248 -0.000046231 -0.000118764 6 1 0.000137016 0.000014283 0.000124393 7 1 -0.000052797 -0.000331470 0.000045425 8 1 0.000432454 -0.000390338 -0.000216402 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024733 RMS 0.000370972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000856647 RMS 0.000302234 Search for a local minimum. Step number 8 out of a maximum of 36 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.11D-04 DEPred=-1.05D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 1.2000D+00 3.1945D-01 Trust test= 1.06D+00 RLast= 1.06D-01 DXMaxT set to 7.14D-01 ITU= 1 0 1 1 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00223 0.00998 0.04172 0.06537 0.06933 Eigenvalues --- 0.10923 0.11435 0.15627 0.16578 0.22008 Eigenvalues --- 0.23978 0.30143 0.31856 0.33800 0.34657 Eigenvalues --- 0.34761 0.41486 0.79675 RFO step: Lambda=-8.59277987D-06 EMin= 2.22803014D-03 Quartic linear search produced a step of 0.10474. Iteration 1 RMS(Cart)= 0.00366686 RMS(Int)= 0.00001168 Iteration 2 RMS(Cart)= 0.00001030 RMS(Int)= 0.00000296 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84096 0.00050 0.00061 0.00059 0.00120 2.84216 R2 2.64677 -0.00027 -0.00005 -0.00055 -0.00060 2.64617 R3 2.07806 0.00029 0.00008 0.00113 0.00122 2.07928 R4 2.08202 -0.00049 -0.00018 -0.00174 -0.00192 2.08010 R5 2.27967 0.00086 0.00014 0.00079 0.00093 2.28059 R6 2.09117 0.00026 0.00007 0.00039 0.00047 2.09164 R7 1.83390 0.00018 -0.00006 0.00045 0.00039 1.83429 A1 1.96499 0.00013 0.00044 -0.00068 -0.00024 1.96475 A2 1.88752 -0.00027 -0.00023 -0.00373 -0.00396 1.88355 A3 1.87562 0.00044 0.00083 0.00507 0.00590 1.88152 A4 1.93647 -0.00001 -0.00032 0.00002 -0.00031 1.93616 A5 1.93833 -0.00029 -0.00055 -0.00115 -0.00171 1.93661 A6 1.85633 0.00002 -0.00015 0.00061 0.00047 1.85679 A7 2.12896 0.00050 0.00056 0.00087 0.00142 2.13039 A8 2.03203 -0.00012 -0.00006 0.00016 0.00010 2.03214 A9 2.12218 -0.00037 -0.00050 -0.00102 -0.00152 2.12066 A10 1.86193 0.00005 0.00041 -0.00019 0.00022 1.86215 D1 0.00634 0.00002 -0.00258 -0.00305 -0.00563 0.00071 D2 -3.13912 0.00006 -0.00274 0.00039 -0.00235 -3.14147 D3 2.15219 -0.00010 -0.00286 -0.00611 -0.00897 2.14322 D4 -0.99327 -0.00006 -0.00303 -0.00267 -0.00569 -0.99896 D5 -2.13352 0.00000 -0.00273 -0.00469 -0.00743 -2.14095 D6 1.00421 0.00004 -0.00290 -0.00125 -0.00415 1.00006 D7 -0.00840 -0.00024 -0.00536 0.01062 0.00525 -0.00315 D8 -2.12660 0.00003 -0.00514 0.01589 0.01075 -2.11585 D9 2.09580 0.00021 -0.00439 0.01585 0.01146 2.10726 Item Value Threshold Converged? Maximum Force 0.000857 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.009523 0.001800 NO RMS Displacement 0.003666 0.001200 NO Predicted change in Energy=-5.336486D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050073 0.058714 0.003447 2 6 0 0.066723 0.040526 1.507250 3 8 0 1.089575 0.151851 2.137994 4 1 0 -0.912242 -0.080241 2.009405 5 8 0 1.328406 0.214840 -0.546382 6 1 0 1.946574 0.279751 0.199166 7 1 0 -0.414546 -0.877204 -0.341321 8 1 0 -0.618059 0.873115 -0.315900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504005 0.000000 3 O 2.376032 1.206838 0.000000 4 H 2.229176 1.106849 2.019324 0.000000 5 O 1.400294 2.416534 2.695716 3.411689 0.000000 6 H 1.919343 2.302641 2.123643 3.402850 0.970663 7 H 1.100309 2.119213 3.077067 2.531554 2.067001 8 H 1.100742 2.118020 3.075359 2.530311 2.067650 6 7 8 6 H 0.000000 7 H 2.684317 0.000000 8 H 2.682297 1.762294 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664619 0.648976 0.000056 2 6 0 -0.830316 0.484049 -0.000250 3 8 0 -1.354933 -0.602798 -0.000049 4 1 0 -1.428742 1.415177 -0.000086 5 8 0 1.340662 -0.577314 -0.000333 6 1 0 0.661056 -1.270362 0.002206 7 1 0 0.939147 1.249512 -0.880098 8 1 0 0.936896 1.248417 0.882195 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5498492 6.5204182 4.9731492 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5196533926 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000330 -0.000259 0.000388 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126425216 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000064313 0.000218131 -0.000032200 2 6 0.000077725 -0.000054414 -0.000025618 3 8 -0.000050445 0.000011075 0.000005843 4 1 -0.000084563 -0.000016753 0.000057521 5 8 0.000074348 0.000015384 -0.000014880 6 1 0.000031559 -0.000016502 -0.000052049 7 1 -0.000037552 -0.000085044 0.000046043 8 1 0.000053242 -0.000071878 0.000015341 ------------------------------------------------------------------- Cartesian Forces: Max 0.000218131 RMS 0.000066086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000136246 RMS 0.000060258 Search for a local minimum. Step number 9 out of a maximum of 36 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 5 6 7 8 9 DE= -5.87D-06 DEPred=-5.34D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.2000D+00 7.1195D-02 Trust test= 1.10D+00 RLast= 2.37D-02 DXMaxT set to 7.14D-01 ITU= 1 1 0 1 1 -1 0 1 0 Eigenvalues --- 0.00211 0.00988 0.04135 0.06498 0.06838 Eigenvalues --- 0.10867 0.11711 0.15564 0.15912 0.22589 Eigenvalues --- 0.23473 0.29969 0.31942 0.33328 0.34773 Eigenvalues --- 0.35193 0.41569 0.81493 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 RFO step: Lambda=-6.52961329D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26920 -0.26920 Iteration 1 RMS(Cart)= 0.00116629 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000170 RMS(Int)= 0.00000074 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84216 0.00004 0.00032 -0.00014 0.00018 2.84234 R2 2.64617 0.00012 -0.00016 0.00048 0.00032 2.64649 R3 2.07928 0.00007 0.00033 0.00004 0.00037 2.07965 R4 2.08010 -0.00009 -0.00052 0.00007 -0.00044 2.07966 R5 2.28059 -0.00004 0.00025 -0.00031 -0.00006 2.28053 R6 2.09164 0.00010 0.00013 0.00020 0.00033 2.09197 R7 1.83429 -0.00002 0.00010 -0.00020 -0.00010 1.83419 A1 1.96475 0.00014 -0.00007 0.00074 0.00067 1.96542 A2 1.88355 -0.00012 -0.00107 -0.00031 -0.00138 1.88217 A3 1.88152 -0.00001 0.00159 -0.00095 0.00064 1.88216 A4 1.93616 -0.00001 -0.00008 0.00027 0.00018 1.93634 A5 1.93661 -0.00003 -0.00046 0.00027 -0.00019 1.93642 A6 1.85679 0.00002 0.00013 -0.00011 0.00002 1.85681 A7 2.13039 0.00004 0.00038 -0.00015 0.00024 2.13062 A8 2.03214 -0.00001 0.00003 -0.00000 0.00002 2.03216 A9 2.12066 -0.00003 -0.00041 0.00015 -0.00026 2.12041 A10 1.86215 0.00010 0.00006 0.00060 0.00066 1.86281 D1 0.00071 0.00002 -0.00151 0.00071 -0.00080 -0.00009 D2 -3.14147 0.00002 -0.00063 0.00043 -0.00020 3.14151 D3 2.14322 0.00002 -0.00241 0.00132 -0.00110 2.14213 D4 -0.99896 0.00002 -0.00153 0.00103 -0.00050 -0.99946 D5 -2.14095 -0.00001 -0.00200 0.00055 -0.00145 -2.14239 D6 1.00006 -0.00002 -0.00112 0.00027 -0.00085 0.99921 D7 -0.00315 -0.00003 0.00141 0.00158 0.00299 -0.00016 D8 -2.11585 0.00003 0.00289 0.00128 0.00417 -2.11168 D9 2.10726 0.00003 0.00308 0.00107 0.00415 2.11141 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002551 0.001800 NO RMS Displacement 0.001167 0.001200 YES Predicted change in Energy=-3.265172D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050182 0.059380 0.003549 2 6 0 0.066466 0.040747 1.507445 3 8 0 1.089035 0.151472 2.138690 4 1 0 -0.912739 -0.080400 2.009425 5 8 0 1.328371 0.216190 -0.546851 6 1 0 1.947607 0.278493 0.197965 7 1 0 -0.413955 -0.877368 -0.340239 8 1 0 -0.618462 0.872837 -0.316324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504100 0.000000 3 O 2.376242 1.206805 0.000000 4 H 2.229415 1.107024 2.019300 0.000000 5 O 1.400463 2.417295 2.696962 3.412489 0.000000 6 H 1.919904 2.304334 2.125957 3.404669 0.970612 7 H 1.100504 2.118413 3.076131 2.530783 2.067427 8 H 1.100507 2.118404 3.076200 2.530685 2.067483 6 7 8 6 H 0.000000 7 H 2.683776 0.000000 8 H 2.683738 1.762274 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664331 0.649008 -0.000016 2 6 0 -0.830663 0.483757 0.000024 3 8 0 -1.355294 -0.603045 -0.000026 4 1 0 -1.429399 1.414895 0.000094 5 8 0 1.341540 -0.576833 0.000001 6 1 0 0.663039 -1.270896 0.000180 7 1 0 0.937185 1.249158 -0.881197 8 1 0 0.937203 1.249283 0.881078 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5534242 6.5156158 4.9706078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5029439263 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000060 -0.000048 -0.000177 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126425509 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005844 -0.000002404 0.000017499 2 6 0.000068517 0.000003879 -0.000020364 3 8 -0.000005278 0.000002835 -0.000003366 4 1 -0.000024469 -0.000003008 -0.000022200 5 8 -0.000036829 -0.000000739 0.000019613 6 1 -0.000016823 -0.000003994 0.000006123 7 1 0.000008491 -0.000004412 0.000003058 8 1 0.000012235 0.000007843 -0.000000363 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068517 RMS 0.000019374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059616 RMS 0.000020670 Search for a local minimum. Step number 10 out of a maximum of 36 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 5 6 7 8 9 10 DE= -2.92D-07 DEPred=-3.27D-07 R= 8.95D-01 Trust test= 8.95D-01 RLast= 7.25D-03 DXMaxT set to 7.14D-01 ITU= 0 1 1 0 1 1 -1 0 1 0 Eigenvalues --- 0.00209 0.00971 0.04083 0.06432 0.06967 Eigenvalues --- 0.10684 0.11606 0.14834 0.17072 0.22844 Eigenvalues --- 0.23666 0.31754 0.32856 0.33246 0.34609 Eigenvalues --- 0.36490 0.41679 0.81665 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 RFO step: Lambda=-3.43859277D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.08180 -0.09690 0.01509 Iteration 1 RMS(Cart)= 0.00016528 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84234 -0.00005 -0.00000 -0.00012 -0.00013 2.84221 R2 2.64649 -0.00006 0.00004 -0.00019 -0.00016 2.64633 R3 2.07965 -0.00000 0.00001 0.00001 0.00002 2.07967 R4 2.07966 -0.00000 -0.00001 -0.00001 -0.00002 2.07964 R5 2.28053 -0.00001 -0.00002 0.00001 -0.00001 2.28052 R6 2.09197 0.00001 0.00002 0.00003 0.00005 2.09202 R7 1.83419 -0.00001 -0.00001 -0.00000 -0.00002 1.83417 A1 1.96542 -0.00003 0.00006 -0.00016 -0.00010 1.96532 A2 1.88217 0.00001 -0.00005 0.00001 -0.00004 1.88213 A3 1.88216 0.00001 -0.00004 0.00009 0.00006 1.88221 A4 1.93634 0.00001 0.00002 0.00004 0.00006 1.93640 A5 1.93642 0.00000 0.00001 -0.00008 -0.00007 1.93635 A6 1.85681 0.00001 -0.00001 0.00012 0.00011 1.85692 A7 2.13062 0.00002 -0.00000 0.00011 0.00011 2.13073 A8 2.03216 -0.00004 0.00000 -0.00024 -0.00024 2.03191 A9 2.12041 0.00002 0.00000 0.00013 0.00014 2.12054 A10 1.86281 -0.00003 0.00005 -0.00017 -0.00012 1.86270 D1 -0.00009 0.00000 0.00002 0.00005 0.00007 -0.00002 D2 3.14151 -0.00000 0.00002 0.00010 0.00011 -3.14156 D3 2.14213 -0.00001 0.00005 0.00000 0.00005 2.14217 D4 -0.99946 -0.00001 0.00005 0.00005 0.00010 -0.99936 D5 -2.14239 0.00001 -0.00001 0.00019 0.00018 -2.14221 D6 0.99921 0.00001 -0.00001 0.00024 0.00023 0.99944 D7 -0.00016 0.00000 0.00017 0.00006 0.00023 0.00007 D8 -2.11168 0.00001 0.00018 0.00013 0.00031 -2.11137 D9 2.11141 -0.00001 0.00017 0.00001 0.00018 2.11159 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000165 0.001200 YES Predicted change in Energy=-2.166965D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4005 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2068 -DE/DX = 0.0 ! ! R6 R(2,4) 1.107 -DE/DX = 0.0 ! ! R7 R(5,6) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.6106 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.8406 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8397 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.9443 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.9488 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.3875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0756 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.434 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.4904 -DE/DX = 0.0 ! ! A10 A(1,5,6) 106.7314 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0052 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -180.0046 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 122.7347 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -57.2647 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -122.75 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 57.2505 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0089 -DE/DX = 0.0 ! ! D8 D(7,1,5,6) -120.9906 -DE/DX = 0.0 ! ! D9 D(8,1,5,6) 120.9748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050182 0.059380 0.003549 2 6 0 0.066466 0.040747 1.507445 3 8 0 1.089035 0.151472 2.138690 4 1 0 -0.912739 -0.080400 2.009425 5 8 0 1.328371 0.216190 -0.546851 6 1 0 1.947607 0.278493 0.197965 7 1 0 -0.413955 -0.877368 -0.340239 8 1 0 -0.618462 0.872837 -0.316324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504100 0.000000 3 O 2.376242 1.206805 0.000000 4 H 2.229415 1.107024 2.019300 0.000000 5 O 1.400463 2.417295 2.696962 3.412489 0.000000 6 H 1.919904 2.304334 2.125957 3.404669 0.970612 7 H 1.100504 2.118413 3.076131 2.530783 2.067427 8 H 1.100507 2.118404 3.076200 2.530685 2.067483 6 7 8 6 H 0.000000 7 H 2.683776 0.000000 8 H 2.683738 1.762274 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664331 0.649008 -0.000016 2 6 0 -0.830663 0.483757 0.000024 3 8 0 -1.355294 -0.603045 -0.000026 4 1 0 -1.429399 1.414895 0.000094 5 8 0 1.341540 -0.576833 0.000001 6 1 0 0.663039 -1.270896 0.000180 7 1 0 0.937185 1.249158 -0.881197 8 1 0 0.937203 1.249283 0.881078 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5534242 6.5156158 4.9706078 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15407 -19.13820 -10.28577 -10.24606 -1.08960 Alpha occ. eigenvalues -- -1.03976 -0.75389 -0.60925 -0.54065 -0.50186 Alpha occ. eigenvalues -- -0.49323 -0.44775 -0.40410 -0.37830 -0.29957 Alpha occ. eigenvalues -- -0.29379 Alpha virt. eigenvalues -- -0.05647 -0.00088 0.01137 0.03169 0.03777 Alpha virt. eigenvalues -- 0.06976 0.07586 0.08630 0.11212 0.13741 Alpha virt. eigenvalues -- 0.14926 0.16517 0.16886 0.20194 0.21872 Alpha virt. eigenvalues -- 0.22190 0.22570 0.24849 0.25513 0.27262 Alpha virt. eigenvalues -- 0.29037 0.30816 0.34263 0.40528 0.43422 Alpha virt. eigenvalues -- 0.46158 0.47601 0.50849 0.51961 0.55237 Alpha virt. eigenvalues -- 0.58267 0.58621 0.62091 0.63851 0.67116 Alpha virt. eigenvalues -- 0.74105 0.76507 0.79527 0.88304 0.97785 Alpha virt. eigenvalues -- 0.97874 1.03672 1.03979 1.04938 1.07249 Alpha virt. eigenvalues -- 1.08528 1.11319 1.11784 1.19922 1.25788 Alpha virt. eigenvalues -- 1.33657 1.33764 1.39733 1.47221 1.50713 Alpha virt. eigenvalues -- 1.51832 1.52649 1.59943 1.63106 1.69087 Alpha virt. eigenvalues -- 1.74228 1.86320 1.88252 1.97478 2.02238 Alpha virt. eigenvalues -- 2.03751 2.12217 2.18154 2.25688 2.27224 Alpha virt. eigenvalues -- 2.28754 2.38562 2.49863 2.52148 2.54263 Alpha virt. eigenvalues -- 2.64888 2.68922 2.73216 2.80256 2.82239 Alpha virt. eigenvalues -- 2.95349 3.04268 3.13559 3.29424 3.30143 Alpha virt. eigenvalues -- 3.32133 3.36198 3.43597 3.43991 3.47382 Alpha virt. eigenvalues -- 3.59019 3.63200 3.84242 3.92428 4.15448 Alpha virt. eigenvalues -- 4.36194 4.96833 5.02361 5.10656 5.50387 Alpha virt. eigenvalues -- 5.75711 5.96268 6.75963 6.80685 6.86287 Alpha virt. eigenvalues -- 6.95269 6.98685 7.05152 7.13726 7.16727 Alpha virt. eigenvalues -- 7.18199 7.32565 23.91226 24.00859 49.90353 Alpha virt. eigenvalues -- 49.93498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765358 0.349761 -0.084064 -0.061811 0.239601 0.015062 2 C 0.349761 4.772346 0.403370 0.387216 -0.024485 -0.049587 3 O -0.084064 0.403370 8.095605 -0.057721 -0.013745 0.036628 4 H -0.061811 0.387216 -0.057721 0.628867 0.004319 0.002655 5 O 0.239601 -0.024485 -0.013745 0.004319 8.046556 0.277818 6 H 0.015062 -0.049587 0.036628 0.002655 0.277818 0.437433 7 H 0.412449 -0.034983 -0.002535 0.001147 -0.052232 0.003915 8 H 0.412466 -0.035015 -0.002526 0.001147 -0.052228 0.003908 7 8 1 C 0.412449 0.412466 2 C -0.034983 -0.035015 3 O -0.002535 -0.002526 4 H 0.001147 0.001147 5 O -0.052232 -0.052228 6 H 0.003915 0.003908 7 H 0.604484 -0.058107 8 H -0.058107 0.604501 Mulliken charges: 1 1 C -0.048823 2 C 0.231376 3 O -0.375012 4 H 0.094181 5 O -0.425604 6 H 0.272168 7 H 0.125861 8 H 0.125853 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202891 2 C 0.325557 3 O -0.375012 5 O -0.153436 Electronic spatial extent (au): = 262.4131 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3009 Y= 2.4968 Z= 0.0003 Tot= 2.5149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7979 YY= -21.4743 ZZ= -23.5118 XY= -0.9167 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8699 YY= 3.4537 ZZ= 1.4162 XY= -0.9167 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3795 YYY= -5.4345 ZZZ= -0.0002 XYY= 1.2657 XXY= 6.3614 XXZ= -0.0001 XZZ= -0.1730 YZZ= -0.0102 YYZ= 0.0008 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -219.1423 YYYY= -88.3861 ZZZZ= -28.8525 XXXY= -0.3099 XXXZ= -0.0005 YYYX= -4.0403 YYYZ= -0.0010 ZZZX= -0.0001 ZZZY= -0.0006 XXYY= -48.6449 XXZZ= -38.4145 YYZZ= -19.9963 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 1.7870 N-N= 1.195029439263D+02 E-N=-7.770651075695D+02 KE= 2.283195046307D+02 B after Tr= 0.017201 -0.108510 0.025885 Rot= 0.999336 0.003687 0.008245 0.035307 Ang= 4.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50409998 B2=1.20680474 B3=1.10702407 B4=1.40046307 B5=0.97061163 B6=1.10050417 B7=1.10050655 A1=122.07560104 A2=116.43401024 A3=112.61055272 A4=106.73139441 A5=107.8406057 A6=107.83973244 D1=-179.99944007 D2=-0.00515471 D3=-0.00892324 D4=122.73472491 D5=-122.75003029 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O2 syn,syn hydroxyacetal\ \0,1\C,0.0501815127,0.0593802843,0.0035490985\C,0.066466053,0.04074698 26,1.5074454928\O,1.0890350738,0.1514722419,2.1386904408\H,-0.91273909 24,-0.0803998216,2.0094246049\O,1.3283705724,0.2161900192,-0.546850970 3\H,1.9476071109,0.278493121,0.1979653595\H,-0.4139548069,-0.877367789 7,-0.3402385611\H,-0.6184622295,0.8728368273,-0.3163238033\\Version=ES 64L-G16RevC.01\State=1-A\HF=-229.1264255\RMSD=9.657e-09\RMSF=1.937e-05 \Dipole=-0.9825642,-0.1148817,0.0189554\Quadrupole=2.6199248,1.0736602 ,-3.693585,0.1841541,-0.0555267,0.0585533\PG=C01 [X(C2H4O2)]\\@ The archive entry for this job was punched. SCIENCE AT ITS BEST PROVIDES US WITH BETTER QUESTIONS, NOT ABSOLUTE ANSWERS -- NORMAN COUSINS, 1976 Job cpu time: 0 days 0 hours 8 minutes 1.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 38.8 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:44:36 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" ---------------------------- C2H4O2 syn,syn hydroxyacetal ---------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0501815127,0.0593802843,0.0035490985 C,0,0.066466053,0.0407469826,1.5074454928 O,0,1.0890350738,0.1514722419,2.1386904408 H,0,-0.9127390924,-0.0803998216,2.0094246049 O,0,1.3283705724,0.2161900192,-0.5468509703 H,0,1.9476071109,0.278493121,0.1979653595 H,0,-0.4139548069,-0.8773677897,-0.3402385611 H,0,-0.6184622295,0.8728368273,-0.3163238033 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.4005 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.1005 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.1005 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2068 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.107 calculate D2E/DX2 analytically ! ! R7 R(5,6) 0.9706 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.6106 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 107.8406 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 107.8397 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 110.9443 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 110.9488 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 106.3875 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 122.0756 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 116.434 calculate D2E/DX2 analytically ! ! A9 A(3,2,4) 121.4904 calculate D2E/DX2 analytically ! ! A10 A(1,5,6) 106.7314 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -0.0052 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 179.9954 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 122.7347 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,4) -57.2647 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) -122.75 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,4) 57.2505 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) -0.0089 calculate D2E/DX2 analytically ! ! D8 D(7,1,5,6) -120.9906 calculate D2E/DX2 analytically ! ! D9 D(8,1,5,6) 120.9748 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.050182 0.059380 0.003549 2 6 0 0.066466 0.040747 1.507445 3 8 0 1.089035 0.151472 2.138690 4 1 0 -0.912739 -0.080400 2.009425 5 8 0 1.328371 0.216190 -0.546851 6 1 0 1.947607 0.278493 0.197965 7 1 0 -0.413955 -0.877368 -0.340239 8 1 0 -0.618462 0.872837 -0.316324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504100 0.000000 3 O 2.376242 1.206805 0.000000 4 H 2.229415 1.107024 2.019300 0.000000 5 O 1.400463 2.417295 2.696962 3.412489 0.000000 6 H 1.919904 2.304334 2.125957 3.404669 0.970612 7 H 1.100504 2.118413 3.076131 2.530783 2.067427 8 H 1.100507 2.118404 3.076200 2.530685 2.067483 6 7 8 6 H 0.000000 7 H 2.683776 0.000000 8 H 2.683738 1.762274 0.000000 Stoichiometry C2H4O2 Framework group C1[X(C2H4O2)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.664331 0.649008 -0.000016 2 6 0 -0.830663 0.483757 0.000024 3 8 0 -1.355294 -0.603045 -0.000026 4 1 0 -1.429399 1.414895 0.000094 5 8 0 1.341540 -0.576833 0.000001 6 1 0 0.663039 -1.270896 0.000180 7 1 0 0.937185 1.249158 -0.881197 8 1 0 0.937203 1.249283 0.881078 --------------------------------------------------------------------- Rotational constants (GHZ): 18.5534242 6.5156158 4.9706078 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 140 symmetry adapted cartesian basis functions of A symmetry. There are 132 symmetry adapted basis functions of A symmetry. 132 basis functions, 200 primitive gaussians, 140 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5029439263 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 1.24D-04 NBF= 132 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 132 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385464/Gau-84507.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=54019099. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.126425509 A.U. after 1 cycles NFock= 1 Conv=0.28D-08 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 132 NOA= 16 NOB= 16 NVA= 116 NVB= 116 **** Warning!!: The largest alpha MO coefficient is 0.37847178D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=53970778. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.87D-15 3.70D-09 XBig12= 2.78D+01 2.56D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.87D-15 3.70D-09 XBig12= 5.97D+00 6.09D-01. 24 vectors produced by pass 2 Test12= 6.87D-15 3.70D-09 XBig12= 9.48D-02 5.43D-02. 24 vectors produced by pass 3 Test12= 6.87D-15 3.70D-09 XBig12= 4.06D-04 3.92D-03. 24 vectors produced by pass 4 Test12= 6.87D-15 3.70D-09 XBig12= 1.31D-06 1.98D-04. 18 vectors produced by pass 5 Test12= 6.87D-15 3.70D-09 XBig12= 2.43D-09 9.27D-06. 6 vectors produced by pass 6 Test12= 6.87D-15 3.70D-09 XBig12= 2.87D-12 3.80D-07. 2 vectors produced by pass 7 Test12= 6.87D-15 3.70D-09 XBig12= 2.86D-15 9.02D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 146 with 27 vectors. Isotropic polarizability for W= 0.000000 33.07 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.15407 -19.13820 -10.28577 -10.24606 -1.08960 Alpha occ. eigenvalues -- -1.03976 -0.75390 -0.60925 -0.54065 -0.50186 Alpha occ. eigenvalues -- -0.49323 -0.44775 -0.40410 -0.37830 -0.29957 Alpha occ. eigenvalues -- -0.29379 Alpha virt. eigenvalues -- -0.05647 -0.00088 0.01137 0.03169 0.03777 Alpha virt. eigenvalues -- 0.06976 0.07586 0.08630 0.11212 0.13741 Alpha virt. eigenvalues -- 0.14926 0.16517 0.16886 0.20194 0.21872 Alpha virt. eigenvalues -- 0.22190 0.22570 0.24849 0.25513 0.27262 Alpha virt. eigenvalues -- 0.29037 0.30816 0.34263 0.40528 0.43422 Alpha virt. eigenvalues -- 0.46158 0.47601 0.50849 0.51961 0.55237 Alpha virt. eigenvalues -- 0.58267 0.58621 0.62091 0.63851 0.67116 Alpha virt. eigenvalues -- 0.74105 0.76507 0.79527 0.88304 0.97785 Alpha virt. eigenvalues -- 0.97874 1.03672 1.03979 1.04938 1.07249 Alpha virt. eigenvalues -- 1.08528 1.11319 1.11784 1.19922 1.25788 Alpha virt. eigenvalues -- 1.33657 1.33764 1.39733 1.47221 1.50713 Alpha virt. eigenvalues -- 1.51832 1.52649 1.59943 1.63106 1.69087 Alpha virt. eigenvalues -- 1.74228 1.86320 1.88252 1.97478 2.02238 Alpha virt. eigenvalues -- 2.03751 2.12217 2.18154 2.25688 2.27224 Alpha virt. eigenvalues -- 2.28754 2.38562 2.49863 2.52148 2.54263 Alpha virt. eigenvalues -- 2.64888 2.68922 2.73216 2.80256 2.82239 Alpha virt. eigenvalues -- 2.95349 3.04268 3.13559 3.29424 3.30143 Alpha virt. eigenvalues -- 3.32133 3.36198 3.43597 3.43991 3.47382 Alpha virt. eigenvalues -- 3.59019 3.63200 3.84242 3.92428 4.15448 Alpha virt. eigenvalues -- 4.36194 4.96833 5.02361 5.10656 5.50387 Alpha virt. eigenvalues -- 5.75711 5.96268 6.75963 6.80685 6.86287 Alpha virt. eigenvalues -- 6.95269 6.98685 7.05152 7.13726 7.16727 Alpha virt. eigenvalues -- 7.18199 7.32565 23.91226 24.00859 49.90353 Alpha virt. eigenvalues -- 49.93498 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.765359 0.349761 -0.084064 -0.061811 0.239601 0.015062 2 C 0.349761 4.772346 0.403370 0.387216 -0.024485 -0.049587 3 O -0.084064 0.403370 8.095605 -0.057721 -0.013745 0.036628 4 H -0.061811 0.387216 -0.057721 0.628867 0.004319 0.002655 5 O 0.239601 -0.024485 -0.013745 0.004319 8.046556 0.277818 6 H 0.015062 -0.049587 0.036628 0.002655 0.277818 0.437433 7 H 0.412449 -0.034983 -0.002535 0.001147 -0.052232 0.003915 8 H 0.412466 -0.035015 -0.002526 0.001147 -0.052228 0.003908 7 8 1 C 0.412449 0.412466 2 C -0.034983 -0.035015 3 O -0.002535 -0.002526 4 H 0.001147 0.001147 5 O -0.052232 -0.052228 6 H 0.003915 0.003908 7 H 0.604484 -0.058107 8 H -0.058107 0.604501 Mulliken charges: 1 1 C -0.048823 2 C 0.231376 3 O -0.375012 4 H 0.094181 5 O -0.425604 6 H 0.272168 7 H 0.125862 8 H 0.125853 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.202891 2 C 0.325557 3 O -0.375012 5 O -0.153436 APT charges: 1 1 C 0.291259 2 C 0.711473 3 O -0.649761 4 H -0.051053 5 O -0.585746 6 H 0.299589 7 H -0.007870 8 H -0.007892 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.275497 2 C 0.660420 3 O -0.649761 5 O -0.286157 Electronic spatial extent (au): = 262.4131 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3009 Y= 2.4968 Z= 0.0003 Tot= 2.5149 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.7979 YY= -21.4743 ZZ= -23.5118 XY= -0.9167 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8699 YY= 3.4537 ZZ= 1.4162 XY= -0.9167 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.3795 YYY= -5.4345 ZZZ= -0.0002 XYY= 1.2657 XXY= 6.3614 XXZ= -0.0001 XZZ= -0.1730 YZZ= -0.0102 YYZ= 0.0008 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -219.1422 YYYY= -88.3860 ZZZZ= -28.8525 XXXY= -0.3099 XXXZ= -0.0005 YYYX= -4.0403 YYYZ= -0.0010 ZZZX= -0.0001 ZZZY= -0.0006 XXYY= -48.6449 XXZZ= -38.4145 YYZZ= -19.9962 XXYZ= -0.0002 YYXZ= 0.0004 ZZXY= 1.7870 N-N= 1.195029439263D+02 E-N=-7.770651141569D+02 KE= 2.283195074263D+02 Exact polarizability: 36.433 1.441 37.814 -0.000 0.000 24.963 Approx polarizability: 47.405 5.726 55.692 -0.000 0.001 34.477 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.8445 -0.0007 -0.0006 0.0002 7.6602 9.6344 Low frequencies --- 216.8876 283.9847 399.5591 Diagonal vibrational polarizability: 8.1162443 7.4907204 19.8028099 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 216.8874 283.9847 399.5589 Red. masses -- 1.8804 6.2685 1.1130 Frc consts -- 0.0521 0.2979 0.1047 IR Inten -- 5.0403 22.8429 99.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.12 0.02 0.13 0.00 -0.00 0.00 -0.00 2 6 0.00 -0.00 0.17 0.04 0.08 -0.00 0.00 0.00 0.05 3 8 0.00 0.00 -0.11 0.40 -0.10 0.00 0.00 -0.00 -0.06 4 1 0.00 -0.00 0.55 -0.23 -0.11 -0.00 -0.00 -0.00 0.20 5 8 -0.00 0.00 0.11 -0.40 -0.08 0.00 -0.00 -0.00 -0.04 6 1 -0.00 -0.00 -0.35 -0.70 0.20 -0.00 0.00 0.00 0.96 7 1 -0.24 -0.23 -0.37 0.13 0.06 -0.01 -0.03 -0.08 -0.06 8 1 0.24 0.23 -0.37 0.13 0.06 0.01 0.03 0.08 -0.06 4 5 6 A A A Frequencies -- 722.7410 762.1997 862.8770 Red. masses -- 1.2220 5.0225 3.1600 Frc consts -- 0.3761 1.7191 1.3862 IR Inten -- 0.0408 9.6633 54.0134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.12 0.29 0.19 0.00 -0.20 -0.17 -0.00 2 6 0.00 -0.00 -0.05 0.21 -0.26 0.00 0.29 -0.08 -0.00 3 8 -0.00 -0.00 0.02 -0.25 -0.08 -0.00 0.04 0.06 0.00 4 1 0.00 -0.00 0.67 0.32 -0.19 -0.00 0.64 0.15 0.00 5 8 -0.00 0.00 0.04 -0.15 0.09 -0.00 -0.10 0.12 0.00 6 1 -0.00 0.00 0.02 -0.46 0.38 0.00 0.11 -0.08 0.00 7 1 0.43 0.22 0.19 0.20 0.21 -0.02 -0.43 0.00 0.02 8 1 -0.43 -0.22 0.19 0.20 0.21 0.02 -0.43 0.00 -0.02 7 8 9 A A A Frequencies -- 1100.9975 1124.6688 1251.1718 Red. masses -- 1.7984 3.1702 1.1021 Frc consts -- 1.2844 2.3626 1.0165 IR Inten -- 0.1501 83.5627 1.9564 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.17 0.15 -0.26 0.00 -0.00 0.00 0.03 2 6 0.00 0.00 -0.20 -0.09 0.04 -0.00 0.00 -0.00 0.08 3 8 -0.00 -0.00 0.04 0.01 -0.02 0.00 -0.00 0.00 -0.01 4 1 0.00 -0.00 0.70 -0.12 0.02 0.00 -0.00 -0.00 -0.20 5 8 0.00 -0.00 -0.04 -0.12 0.24 -0.00 -0.00 -0.00 -0.04 6 1 0.00 -0.00 -0.10 0.33 -0.17 -0.00 0.00 -0.00 -0.09 7 1 -0.11 -0.41 -0.17 0.47 -0.34 0.02 0.53 -0.43 -0.07 8 1 0.11 0.41 -0.17 0.47 -0.34 -0.02 -0.53 0.43 -0.07 10 11 12 A A A Frequencies -- 1293.6379 1389.8218 1434.2510 Red. masses -- 1.4450 1.1991 1.3671 Frc consts -- 1.4248 1.3647 1.6570 IR Inten -- 46.7302 25.2440 41.7537 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.13 0.00 -0.05 0.03 0.00 -0.14 -0.05 0.00 2 6 -0.08 0.04 0.00 -0.07 0.03 0.00 0.07 -0.01 -0.00 3 8 0.01 -0.01 -0.00 0.00 -0.08 -0.00 -0.01 0.02 0.00 4 1 0.08 0.14 -0.00 0.72 0.55 0.00 -0.25 -0.25 -0.00 5 8 0.04 0.03 -0.00 0.02 -0.00 -0.00 0.06 0.02 -0.00 6 1 -0.54 0.55 0.00 -0.09 0.10 0.00 -0.47 0.50 0.00 7 1 -0.41 0.08 -0.03 0.26 0.00 0.08 0.40 -0.10 0.14 8 1 -0.41 0.08 0.03 0.26 0.00 -0.08 0.40 -0.10 -0.14 13 14 15 A A A Frequencies -- 1470.1527 1787.6381 2925.1403 Red. masses -- 1.0711 9.5726 1.0844 Frc consts -- 1.3640 18.0234 5.4667 IR Inten -- 21.3671 163.6467 64.9324 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 0.00 -0.02 -0.02 -0.00 0.00 0.01 0.00 2 6 -0.00 0.01 0.00 0.35 0.60 0.00 0.05 -0.07 -0.00 3 8 -0.00 -0.00 -0.00 -0.21 -0.42 -0.00 -0.00 -0.00 0.00 4 1 -0.07 -0.03 0.00 -0.45 0.03 0.00 -0.54 0.81 0.00 5 8 -0.01 -0.01 0.00 0.01 -0.01 -0.00 -0.00 0.00 0.00 6 1 0.09 -0.11 -0.00 0.06 -0.08 0.00 0.00 0.02 -0.00 7 1 0.08 0.56 0.41 -0.18 -0.05 -0.09 -0.03 -0.07 0.12 8 1 0.08 0.56 -0.41 -0.18 -0.05 0.09 -0.03 -0.07 -0.12 16 17 18 A A A Frequencies -- 2975.4667 2988.2122 3711.5065 Red. masses -- 1.0587 1.1014 1.0652 Frc consts -- 5.5223 5.7944 8.6450 IR Inten -- 58.6467 16.0503 66.9338 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.06 -0.00 0.00 0.00 -0.09 -0.00 -0.00 0.00 2 6 0.01 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 3 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 4 1 -0.12 0.16 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 5 8 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.04 -0.05 0.00 6 1 -0.01 -0.01 -0.00 0.00 0.00 -0.01 0.67 0.74 -0.00 7 1 0.18 0.35 -0.57 -0.20 -0.38 0.56 -0.00 0.01 -0.01 8 1 0.18 0.36 0.57 0.20 0.38 0.56 -0.00 0.01 0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 60.02113 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 97.272675 276.987050 363.082603 X 0.999956 -0.009367 -0.000001 Y 0.009367 0.999956 -0.000005 Z 0.000001 0.000005 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.89042 0.31270 0.23855 Rotational constants (GHZ): 18.55342 6.51562 4.97061 Zero-point vibrational energy 159706.9 (Joules/Mol) 38.17087 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 312.05 408.59 574.88 1039.86 1096.64 (Kelvin) 1241.49 1584.09 1618.15 1800.16 1861.26 1999.64 2063.57 2115.22 2572.01 4208.62 4281.03 4299.37 5340.03 Zero-point correction= 0.060829 (Hartree/Particle) Thermal correction to Energy= 0.065297 Thermal correction to Enthalpy= 0.066241 Thermal correction to Gibbs Free Energy= 0.034234 Sum of electronic and zero-point Energies= -229.065596 Sum of electronic and thermal Energies= -229.061129 Sum of electronic and thermal Enthalpies= -229.060185 Sum of electronic and thermal Free Energies= -229.092192 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.974 14.183 67.365 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.796 Vibrational 39.197 8.221 5.372 Vibration 1 0.646 1.815 1.985 Vibration 2 0.682 1.703 1.510 Vibration 3 0.766 1.471 0.964 Q Log10(Q) Ln(Q) Total Bot 0.179318D-15 -15.746375 -36.257369 Total V=0 0.171029D+13 12.233070 28.167686 Vib (Bot) 0.277103D-27 -27.557359 -63.453163 Vib (Bot) 1 0.913193D+00 -0.039438 -0.090808 Vib (Bot) 2 0.675583D+00 -0.170322 -0.392180 Vib (Bot) 3 0.446226D+00 -0.350445 -0.806929 Vib (V=0) 0.264294D+01 0.422087 0.971891 Vib (V=0) 1 0.154112D+01 0.187835 0.432506 Vib (V=0) 2 0.134048D+01 0.127261 0.293030 Vib (V=0) 3 0.117016D+01 0.068246 0.157143 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.354057D+05 4.549073 10.474629 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005879 -0.000002397 0.000017511 2 6 0.000068507 0.000003883 -0.000020307 3 8 -0.000005287 0.000002822 -0.000003391 4 1 -0.000024452 -0.000003026 -0.000022215 5 8 -0.000036799 -0.000000733 0.000019584 6 1 -0.000016801 -0.000003992 0.000006144 7 1 0.000008488 -0.000004424 0.000003058 8 1 0.000012222 0.000007867 -0.000000384 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068507 RMS 0.000019367 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059565 RMS 0.000020663 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00228 0.01001 0.04280 0.05808 0.06592 Eigenvalues --- 0.09976 0.12391 0.13258 0.17427 0.19497 Eigenvalues --- 0.25433 0.30662 0.31139 0.31244 0.32662 Eigenvalues --- 0.40967 0.50232 0.85370 Angle between quadratic step and forces= 46.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00015398 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84234 -0.00005 0.00000 -0.00014 -0.00014 2.84219 R2 2.64649 -0.00006 0.00000 -0.00011 -0.00011 2.64638 R3 2.07965 -0.00000 0.00000 0.00000 0.00000 2.07965 R4 2.07966 -0.00000 0.00000 -0.00000 -0.00000 2.07965 R5 2.28053 -0.00001 0.00000 -0.00002 -0.00002 2.28051 R6 2.09197 0.00001 0.00000 0.00006 0.00006 2.09203 R7 1.83419 -0.00001 0.00000 -0.00000 -0.00000 1.83419 A1 1.96542 -0.00003 0.00000 -0.00008 -0.00008 1.96535 A2 1.88217 0.00001 0.00000 -0.00001 -0.00001 1.88216 A3 1.88216 0.00001 0.00000 0.00000 0.00000 1.88216 A4 1.93634 0.00001 0.00000 0.00003 0.00003 1.93637 A5 1.93642 0.00000 0.00000 -0.00005 -0.00005 1.93637 A6 1.85681 0.00001 0.00000 0.00012 0.00012 1.85693 A7 2.13062 0.00002 0.00000 0.00011 0.00011 2.13074 A8 2.03216 -0.00004 0.00000 -0.00029 -0.00029 2.03187 A9 2.12041 0.00002 0.00000 0.00017 0.00017 2.12058 A10 1.86281 -0.00003 0.00000 -0.00012 -0.00012 1.86270 D1 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D2 3.14151 -0.00000 0.00000 0.00008 0.00008 3.14159 D3 2.14213 -0.00001 0.00000 0.00007 0.00007 2.14219 D4 -0.99946 -0.00001 0.00000 0.00006 0.00006 -0.99940 D5 -2.14239 0.00001 0.00000 0.00020 0.00020 -2.14219 D6 0.99921 0.00001 0.00000 0.00019 0.00019 0.99940 D7 -0.00016 0.00000 0.00000 0.00016 0.00016 -0.00000 D8 -2.11168 0.00001 0.00000 0.00021 0.00021 -2.11148 D9 2.11141 -0.00001 0.00000 0.00007 0.00007 2.11148 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.000449 0.001800 YES RMS Displacement 0.000154 0.001200 YES Predicted change in Energy=-2.183076D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5041 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4005 -DE/DX = -0.0001 ! ! R3 R(1,7) 1.1005 -DE/DX = 0.0 ! ! R4 R(1,8) 1.1005 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2068 -DE/DX = 0.0 ! ! R6 R(2,4) 1.107 -DE/DX = 0.0 ! ! R7 R(5,6) 0.9706 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.6106 -DE/DX = 0.0 ! ! A2 A(2,1,7) 107.8406 -DE/DX = 0.0 ! ! A3 A(2,1,8) 107.8397 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.9443 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.9488 -DE/DX = 0.0 ! ! A6 A(7,1,8) 106.3875 -DE/DX = 0.0 ! ! A7 A(1,2,3) 122.0756 -DE/DX = 0.0 ! ! A8 A(1,2,4) 116.434 -DE/DX = 0.0 ! ! A9 A(3,2,4) 121.4904 -DE/DX = 0.0 ! ! A10 A(1,5,6) 106.7314 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -0.0052 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 179.9954 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 122.7347 -DE/DX = 0.0 ! ! D4 D(7,1,2,4) -57.2647 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) -122.75 -DE/DX = 0.0 ! ! D6 D(8,1,2,4) 57.2505 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) -0.0089 -DE/DX = 0.0 ! ! D8 D(7,1,5,6) -120.9906 -DE/DX = 0.0 ! ! D9 D(8,1,5,6) 120.9748 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.989440D+00 0.251490D+01 0.838882D+01 x -0.982565D+00 -0.249743D+01 -0.833053D+01 y -0.114882D+00 -0.292001D+00 -0.974009D+00 z 0.189557D-01 0.481805D-01 0.160713D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.330701D+02 0.490048D+01 0.545252D+01 aniso 0.124716D+02 0.184811D+01 0.205629D+01 xx 0.373481D+02 0.553442D+01 0.615787D+01 yx 0.142466D+01 0.211113D+00 0.234895D+00 yy 0.251289D+02 0.372372D+01 0.414320D+01 zx 0.155766D+01 0.230821D+00 0.256823D+00 zy 0.209714D-01 0.310765D-02 0.345772D-02 zz 0.367332D+02 0.544329D+01 0.605648D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00296370 0.10077847 -0.10707070 6 2.82422244 0.39252442 -0.07909573 8 4.04772321 0.51888291 -1.99948592 1 3.73220727 0.48610512 1.80323111 8 -0.99114173 -0.00084506 -2.56004744 1 0.43115495 0.14636746 -3.70880944 1 -0.47625008 -1.62220588 0.95701351 1 -0.81806744 1.69042150 0.95764051 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.989440D+00 0.251490D+01 0.838882D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.989440D+00 0.251490D+01 0.838882D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.330701D+02 0.490048D+01 0.545252D+01 aniso 0.124716D+02 0.184811D+01 0.205629D+01 xx 0.366703D+02 0.543398D+01 0.604612D+01 yx 0.120811D+01 0.179023D+00 0.199190D+00 yy 0.250876D+02 0.371759D+01 0.413638D+01 zx -0.155509D+01 -0.230441D+00 -0.256400D+00 zy -0.161588D+00 -0.239449D-01 -0.266423D-01 zz 0.374523D+02 0.554986D+01 0.617505D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\07-Jun- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O2 syn,syn hydroxyacetal\\0,1\C,0.0501815127,0.059380 2843,0.0035490985\C,0.066466053,0.0407469826,1.5074454928\O,1.08903507 38,0.1514722419,2.1386904408\H,-0.9127390924,-0.0803998216,2.009424604 9\O,1.3283705724,0.2161900192,-0.5468509703\H,1.9476071109,0.278493121 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DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 0 hours 5 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Sun Jun 7 12:44:56 2026.