Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391108/Gau-507789.inp" -scrdir="/scratch/webmo-1704971/391108/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 507790. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 3-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT 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 anti methyl formate Cs ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 3 B7 4 A6 2 D5 0 Variables: B1 1.44327 B2 1.33842 B3 1.20042 B4 1.08636 B5 1.08934 B6 1.08934 B7 1.09857 A1 115.74232 A2 125.87691 A3 105.4394 A4 110.19319 A5 110.19319 A6 124.91973 D1 180. D2 -180. D3 -60.39054 D4 60.39054 D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4433 estimate D2E/DX2 ! ! R2 R(1,5) 1.0864 estimate D2E/DX2 ! ! R3 R(1,6) 1.0893 estimate D2E/DX2 ! ! R4 R(1,7) 1.0893 estimate D2E/DX2 ! ! R5 R(2,3) 1.3384 estimate D2E/DX2 ! ! R6 R(3,4) 1.2004 estimate D2E/DX2 ! ! R7 R(3,8) 1.0986 estimate D2E/DX2 ! ! A1 A(2,1,5) 105.4394 estimate D2E/DX2 ! ! A2 A(2,1,6) 110.1932 estimate D2E/DX2 ! ! A3 A(2,1,7) 110.1932 estimate D2E/DX2 ! ! A4 A(5,1,6) 110.7987 estimate D2E/DX2 ! ! A5 A(5,1,7) 110.7987 estimate D2E/DX2 ! ! A6 A(6,1,7) 109.3676 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.7423 estimate D2E/DX2 ! ! A8 A(2,3,4) 125.8769 estimate D2E/DX2 ! ! A9 A(2,3,8) 109.2034 estimate D2E/DX2 ! ! A10 A(4,3,8) 124.9197 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,3) -60.3905 estimate D2E/DX2 ! ! D3 D(7,1,2,3) 60.3905 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 33 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.443266 3 6 0 1.205593 0.000000 2.024576 4 8 0 1.416820 0.000000 3.206264 5 1 0 -1.047152 0.000000 -0.289209 6 1 0 0.505147 0.888877 -0.376027 7 1 0 0.505147 -0.888877 -0.376027 8 1 0 1.981661 0.000000 1.247035 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.443266 0.000000 3 C 2.356345 1.338423 0.000000 4 O 3.505354 2.261756 1.200418 0.000000 5 H 1.086356 2.024351 3.229313 4.276621 0.000000 6 H 1.089345 2.086888 2.653982 3.801850 1.790886 7 H 1.089345 2.086888 2.653982 3.801850 1.790886 8 H 2.341383 1.991353 1.098568 2.039025 3.396138 6 7 8 6 H 0.000000 7 H 1.777754 0.000000 8 H 2.367388 2.367388 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.424231 0.883228 -0.000000 2 8 0 0.000000 0.649596 -0.000000 3 6 0 -0.378485 -0.634197 0.000000 4 8 0 -1.510395 -1.033926 0.000000 5 1 0 1.540115 1.963385 -0.000000 6 1 0 1.877070 0.445614 0.888877 7 1 0 1.877070 0.445614 -0.888877 8 1 0 0.514428 -1.274163 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.9969539 4.6652435 4.3690394 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 119.4748566089 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 7.60D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 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. Initial guess 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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.134950068 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0036 ********************************************************************** 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 -- -19.18771 -19.12879 -10.31136 -10.25089 -1.12077 Alpha occ. eigenvalues -- -1.04454 -0.74959 -0.63076 -0.55005 -0.50351 Alpha occ. eigenvalues -- -0.48934 -0.43907 -0.42135 -0.38354 -0.32305 Alpha occ. eigenvalues -- -0.29648 Alpha virt. eigenvalues -- -0.02386 -0.00480 0.01920 0.02487 0.04046 Alpha virt. eigenvalues -- 0.05909 0.06630 0.08351 0.11678 0.12468 Alpha virt. eigenvalues -- 0.13200 0.14745 0.17804 0.18227 0.22328 Alpha virt. eigenvalues -- 0.22636 0.24596 0.25242 0.27053 0.27709 Alpha virt. eigenvalues -- 0.30668 0.32341 0.32713 0.38538 0.38772 Alpha virt. eigenvalues -- 0.44132 0.47242 0.48735 0.52935 0.55338 Alpha virt. eigenvalues -- 0.56063 0.62088 0.64137 0.65305 0.66671 Alpha virt. eigenvalues -- 0.73054 0.79217 0.80272 0.84590 0.86416 Alpha virt. eigenvalues -- 0.90561 0.95659 1.05211 1.06050 1.06715 Alpha virt. eigenvalues -- 1.08367 1.12139 1.13228 1.17144 1.21956 Alpha virt. eigenvalues -- 1.35607 1.37306 1.40362 1.45790 1.45878 Alpha virt. eigenvalues -- 1.50123 1.57595 1.66170 1.71688 1.76670 Alpha virt. eigenvalues -- 1.81079 1.84809 1.86653 1.96958 2.06938 Alpha virt. eigenvalues -- 2.07978 2.10982 2.12890 2.18643 2.22308 Alpha virt. eigenvalues -- 2.30410 2.36241 2.41872 2.47873 2.55938 Alpha virt. eigenvalues -- 2.60002 2.61347 2.70434 2.77648 2.78455 Alpha virt. eigenvalues -- 2.91470 3.10137 3.14903 3.19839 3.22210 Alpha virt. eigenvalues -- 3.24971 3.35915 3.38539 3.41615 3.46904 Alpha virt. eigenvalues -- 3.65748 3.75206 3.83853 3.96041 4.15167 Alpha virt. eigenvalues -- 4.21653 4.95883 5.02568 5.09121 5.28634 Alpha virt. eigenvalues -- 5.69517 6.06036 6.75741 6.83325 6.91375 Alpha virt. eigenvalues -- 6.96803 6.99497 7.04173 7.11099 7.20262 Alpha virt. eigenvalues -- 7.39690 7.45555 23.94342 24.09836 49.89230 Alpha virt. eigenvalues -- 49.95987 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834128 0.177982 -0.065130 0.006282 0.414576 0.415059 2 O 0.177982 8.133609 0.196579 0.002519 -0.048836 -0.029832 3 C -0.065130 0.196579 4.588877 0.414351 0.012195 -0.010287 4 O 0.006282 0.002519 0.414351 8.044157 -0.000142 0.000940 5 H 0.414576 -0.048836 0.012195 -0.000142 0.528372 -0.024438 6 H 0.415059 -0.029832 -0.010287 0.000940 -0.024438 0.553310 7 H 0.415059 -0.029832 -0.010287 0.000940 -0.024438 -0.043386 8 H 0.020048 -0.103611 0.429682 -0.053981 -0.000210 0.002285 7 8 1 C 0.415059 0.020048 2 O -0.029832 -0.103611 3 C -0.010287 0.429682 4 O 0.000940 -0.053981 5 H -0.024438 -0.000210 6 H -0.043386 0.002285 7 H 0.553310 0.002285 8 H 0.002285 0.631496 Mulliken charges: 1 1 C -0.218004 2 O -0.298577 3 C 0.444022 4 O -0.415064 5 H 0.142921 6 H 0.136349 7 H 0.136349 8 H 0.072005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.197615 2 O -0.298577 3 C 0.516026 4 O -0.415064 Electronic spatial extent (au): = 295.5301 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.3193 Y= 0.8607 Z= -0.0000 Tot= 4.4042 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.8920 YY= -24.3823 ZZ= -23.2901 XY= -0.9960 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.3705 YY= 0.1392 ZZ= 1.2313 XY= -0.9960 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.4739 YYY= 4.9872 ZZZ= -0.0000 XYY= 5.5442 XXY= 6.5328 XXZ= -0.0000 XZZ= -0.3555 YZZ= -0.5425 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -216.9383 YYYY= -129.1479 ZZZZ= -28.2708 XXXY= -61.6025 XXXZ= -0.0000 YYYX= -57.1252 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.5732 XXZZ= -37.8018 YYZZ= -28.0452 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -19.3588 N-N= 1.194748566089D+02 E-N=-7.767168583211D+02 KE= 2.283207605650D+02 Symmetry A' KE= 2.178434834577D+02 Symmetry A" KE= 1.047727710722D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001396269 -0.000000000 0.005274963 2 8 -0.009477422 0.000000000 0.005956396 3 6 0.008082568 -0.000000000 0.002202509 4 8 -0.007957474 0.000000000 -0.011881648 5 1 0.001032123 -0.000000000 -0.001224186 6 1 -0.001509065 0.001819410 -0.001339748 7 1 -0.001509065 -0.001819410 -0.001339748 8 1 0.009942065 0.000000000 0.002351461 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881648 RMS 0.004793449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016379675 RMS 0.005748257 Search for a local minimum. Step number 1 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.01119 0.02506 0.03832 0.10199 0.10638 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.33841 0.34888 0.34888 0.35237 Eigenvalues --- 0.39141 0.57560 1.04613 RFO step: Lambda=-2.99301717D-03 EMin= 1.11945304D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05347418 RMS(Int)= 0.00181435 Iteration 2 RMS(Cart)= 0.00175750 RMS(Int)= 0.00006522 Iteration 3 RMS(Cart)= 0.00000130 RMS(Int)= 0.00006521 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006521 ClnCor: largest displacement from symmetrization is 6.35D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72738 -0.00137 0.00000 -0.00348 -0.00348 2.72390 R2 2.05292 -0.00067 0.00000 -0.00188 -0.00188 2.05103 R3 2.05856 0.00125 0.00000 0.00354 0.00354 2.06211 R4 2.05856 0.00125 0.00000 0.00354 0.00354 2.06211 R5 2.52925 0.00589 0.00000 0.01017 0.01017 2.53943 R6 2.26846 -0.01310 0.00000 -0.01248 -0.01248 2.25598 R7 2.07599 0.00536 0.00000 0.01570 0.01570 2.09169 A1 1.84026 0.00073 0.00000 0.00101 0.00099 1.84125 A2 1.92323 0.00147 0.00000 0.01085 0.01073 1.93397 A3 1.92323 0.00147 0.00000 0.01085 0.01073 1.93397 A4 1.93380 -0.00231 0.00000 -0.01774 -0.01776 1.91604 A5 1.93380 -0.00231 0.00000 -0.01774 -0.01776 1.91604 A6 1.90882 0.00096 0.00000 0.01246 0.01227 1.92110 A7 2.02008 0.00333 0.00000 0.01315 0.01315 2.03324 A8 2.19697 -0.01470 0.00000 -0.06593 -0.06593 2.13103 A9 1.90596 0.01638 0.00000 0.08836 0.08836 1.99432 A10 2.18026 -0.00168 0.00000 -0.02242 -0.02242 2.15784 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05401 -0.00155 0.00000 -0.01479 -0.01492 -1.06893 D3 1.05401 0.00155 0.00000 0.01479 0.01492 1.06893 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.016380 0.000450 NO RMS Force 0.005748 0.000300 NO Maximum Displacement 0.174821 0.001800 NO RMS Displacement 0.053447 0.001200 NO Predicted change in Energy=-1.519290D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009017 -0.000000 -0.003333 2 8 0 0.016296 -0.000000 1.437870 3 6 0 1.229300 0.000000 2.016175 4 8 0 1.366710 0.000000 3.202053 5 1 0 -1.059854 -0.000000 -0.274896 6 1 0 0.474804 0.894262 -0.399535 7 1 0 0.474804 -0.894262 -0.399535 8 1 0 2.074172 0.000000 1.301078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.441426 0.000000 3 C 2.368932 1.343806 0.000000 4 O 3.488140 2.221702 1.193812 0.000000 5 H 1.085360 2.022787 3.238708 4.239975 0.000000 6 H 1.091220 2.094275 2.684142 3.816626 1.780566 7 H 1.091220 2.094275 2.684142 3.816626 1.780566 8 H 2.457878 2.062417 1.106875 2.028350 3.507964 6 7 8 6 H 0.000000 7 H 1.788523 0.000000 8 H 2.499953 2.499953 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416039 0.898069 0.000000 2 8 0 -0.000000 0.628737 0.000000 3 6 0 -0.364239 -0.664764 -0.000000 4 8 0 -1.509642 -1.001275 -0.000000 5 1 0 1.505478 1.979738 0.000000 6 1 0 1.888545 0.488440 0.894262 7 1 0 1.888545 0.488440 -0.894262 8 1 0 0.483767 -1.376141 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.3789686 4.7026145 4.3980207 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 119.5759880969 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 7.82D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391108/Gau-507790.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000439 Ang= -0.05 deg. Initial guess 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') 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 symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136195984 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000765931 0.000000000 0.002612254 2 8 0.000423792 -0.000000000 -0.004133133 3 6 -0.000297327 0.000000000 0.001607671 4 8 0.001796136 -0.000000000 0.001187088 5 1 -0.000402375 -0.000000000 -0.000831427 6 1 -0.000298832 0.000282937 -0.000139649 7 1 -0.000298832 -0.000282937 -0.000139649 8 1 -0.001688493 -0.000000000 -0.000163155 ------------------------------------------------------------------- Cartesian Forces: Max 0.004133133 RMS 0.001226270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003326808 RMS 0.001107975 Search for a local minimum. Step number 2 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.25D-03 DEPred=-1.52D-03 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 1.22D-01 DXNew= 5.0454D-01 3.6539D-01 Trust test= 8.20D-01 RLast= 1.22D-01 DXMaxT set to 3.65D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.02506 0.03795 0.09935 0.10627 Eigenvalues --- 0.15625 0.16000 0.16000 0.16607 0.24922 Eigenvalues --- 0.25585 0.34197 0.34856 0.34888 0.35313 Eigenvalues --- 0.39182 0.57111 1.04945 RFO step: Lambda=-3.52115158D-05 EMin= 1.11945304D-02 Quartic linear search produced a step of -0.13781. Iteration 1 RMS(Cart)= 0.00696734 RMS(Int)= 0.00003563 Iteration 2 RMS(Cart)= 0.00003457 RMS(Int)= 0.00000868 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000868 ClnCor: largest displacement from symmetrization is 1.43D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72390 -0.00150 0.00048 -0.00381 -0.00334 2.72056 R2 2.05103 0.00060 0.00026 0.00118 0.00144 2.05248 R3 2.06211 0.00015 -0.00049 0.00089 0.00041 2.06251 R4 2.06211 0.00015 -0.00049 0.00089 0.00041 2.06251 R5 2.53943 0.00096 -0.00140 0.00295 0.00155 2.54098 R6 2.25598 0.00139 0.00172 -0.00072 0.00100 2.25698 R7 2.09169 -0.00118 -0.00216 -0.00069 -0.00286 2.08883 A1 1.84125 0.00088 -0.00014 0.00456 0.00443 1.84568 A2 1.93397 0.00005 -0.00148 0.00198 0.00051 1.93448 A3 1.93397 0.00005 -0.00148 0.00198 0.00051 1.93448 A4 1.91604 -0.00057 0.00245 -0.00601 -0.00356 1.91248 A5 1.91604 -0.00057 0.00245 -0.00601 -0.00356 1.91248 A6 1.92110 0.00018 -0.00169 0.00326 0.00160 1.92269 A7 2.03324 -0.00003 -0.00181 0.00185 0.00004 2.03327 A8 2.13103 0.00333 0.00909 0.00334 0.01243 2.14346 A9 1.99432 -0.00293 -0.01218 -0.00042 -0.01260 1.98172 A10 2.15784 -0.00039 0.00309 -0.00292 0.00017 2.15801 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06893 -0.00014 0.00206 -0.00345 -0.00137 -1.07031 D3 1.06893 0.00014 -0.00206 0.00345 0.00137 1.07031 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003327 0.000450 NO RMS Force 0.001108 0.000300 NO Maximum Displacement 0.020999 0.001800 NO RMS Displacement 0.006968 0.001200 NO Predicted change in Energy=-4.876940D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.007537 -0.000000 -0.001877 2 8 0 0.014313 0.000000 1.437618 3 6 0 1.226653 -0.000000 2.019212 4 8 0 1.375987 0.000000 3.204182 5 1 0 -1.057238 0.000000 -0.280789 6 1 0 0.475989 0.894937 -0.397505 7 1 0 0.475989 -0.894937 -0.397505 8 1 0 2.063060 -0.000000 1.296541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.439661 0.000000 3 C 2.368127 1.344626 0.000000 4 O 3.491841 2.230450 1.194343 0.000000 5 H 1.086124 2.025128 3.241321 4.250366 0.000000 6 H 1.091435 2.093259 2.684199 3.818777 1.779135 7 H 1.091435 2.093259 2.684199 3.818777 1.779135 8 H 2.444025 2.053599 1.105364 2.027600 3.496316 6 7 8 6 H 0.000000 7 H 1.789874 0.000000 8 H 2.487870 2.487870 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.414619 0.899667 -0.000000 2 8 0 0.000000 0.632316 -0.000000 3 6 0 -0.366019 -0.661535 0.000000 4 8 0 -1.508082 -1.011033 0.000000 5 1 0 1.510177 1.981579 -0.000000 6 1 0 1.887007 0.490805 0.894937 7 1 0 1.887007 0.490805 -0.894937 8 1 0 0.488869 -1.362245 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.5774164 4.6899752 4.3888443 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 119.5272884443 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 7.79D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391108/Gau-507790.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000000 -0.000000 -0.001180 Ang= -0.14 deg. Initial guess 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') 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 symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136248405 A.U. after 8 cycles NFock= 8 Conv=0.76D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000482578 -0.000000000 0.001393242 2 8 -0.000362190 -0.000000000 -0.001019112 3 6 0.000698166 -0.000000000 0.000512472 4 8 -0.000283955 -0.000000000 -0.000412547 5 1 -0.000120089 0.000000000 -0.000165766 6 1 -0.000104586 0.000077366 -0.000082036 7 1 -0.000104586 -0.000077366 -0.000082036 8 1 -0.000205338 -0.000000000 -0.000144217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001393242 RMS 0.000432860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001066406 RMS 0.000277902 Search for a local minimum. Step number 3 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.24D-05 DEPred=-4.88D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 6.1451D-01 5.9248D-02 Trust test= 1.07D+00 RLast= 1.97D-02 DXMaxT set to 3.65D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01119 0.02506 0.03799 0.09703 0.10606 Eigenvalues --- 0.14989 0.15816 0.16000 0.16043 0.24427 Eigenvalues --- 0.27442 0.33661 0.34797 0.34888 0.35091 Eigenvalues --- 0.38197 0.56950 1.06482 RFO step: Lambda=-5.90161832D-06 EMin= 1.11945304D-02 Quartic linear search produced a step of 0.06220. Iteration 1 RMS(Cart)= 0.00159439 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000113 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 1.88D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.72056 -0.00107 -0.00021 -0.00297 -0.00317 2.71739 R2 2.05248 0.00016 0.00009 0.00049 0.00058 2.05305 R3 2.06251 0.00005 0.00003 0.00016 0.00019 2.06270 R4 2.06251 0.00005 0.00003 0.00016 0.00019 2.06270 R5 2.54098 0.00017 0.00010 0.00037 0.00047 2.54144 R6 2.25698 -0.00044 0.00006 -0.00051 -0.00044 2.25654 R7 2.08883 -0.00006 -0.00018 -0.00015 -0.00032 2.08851 A1 1.84568 0.00010 0.00028 0.00051 0.00078 1.84646 A2 1.93448 0.00009 0.00003 0.00079 0.00082 1.93530 A3 1.93448 0.00009 0.00003 0.00079 0.00082 1.93530 A4 1.91248 -0.00016 -0.00022 -0.00142 -0.00164 1.91084 A5 1.91248 -0.00016 -0.00022 -0.00142 -0.00164 1.91084 A6 1.92269 0.00003 0.00010 0.00068 0.00077 1.92347 A7 2.03327 -0.00033 0.00000 -0.00135 -0.00135 2.03193 A8 2.14346 -0.00018 0.00077 -0.00104 -0.00027 2.14319 A9 1.98172 -0.00017 -0.00078 -0.00101 -0.00180 1.97992 A10 2.15801 0.00034 0.00001 0.00206 0.00207 2.16008 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07031 -0.00009 -0.00009 -0.00098 -0.00107 -1.07137 D3 1.07031 0.00009 0.00009 0.00098 0.00107 1.07137 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001066 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.003977 0.001800 NO RMS Displacement 0.001594 0.001200 NO Predicted change in Energy=-3.128224D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006604 -0.000000 -0.000362 2 8 0 0.013759 0.000000 1.437474 3 6 0 1.226515 -0.000000 2.018774 4 8 0 1.375892 0.000000 3.203503 5 1 0 -1.056097 0.000000 -0.281240 6 1 0 0.476250 0.895260 -0.396354 7 1 0 0.476250 -0.895260 -0.396354 8 1 0 2.061251 -0.000000 1.294436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437981 0.000000 3 C 2.365902 1.344874 0.000000 4 O 3.489419 2.230306 1.194109 0.000000 5 H 1.086429 2.024492 3.240429 4.249471 0.000000 6 H 1.091534 2.092442 2.682765 3.817042 1.778434 7 H 1.091534 2.092442 2.682765 3.817042 1.778434 8 H 2.439781 2.052483 1.105193 2.028362 3.492938 6 7 8 6 H 0.000000 7 H 1.790519 0.000000 8 H 2.484450 2.484450 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413223 0.898556 -0.000000 2 8 0 0.000000 0.632867 0.000000 3 6 0 -0.365580 -0.661366 -0.000000 4 8 0 -1.507376 -1.010934 0.000000 5 1 0 1.510686 1.980604 0.000000 6 1 0 1.885879 0.490447 0.895260 7 1 0 1.885879 0.490447 -0.895260 8 1 0 0.490708 -1.360094 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.5595122 4.6952658 4.3934132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 119.5697297705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 7.77D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391108/Gau-507790.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000037 Ang= -0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136252051 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000039613 -0.000000000 0.000414180 2 8 -0.000215194 0.000000000 -0.000318719 3 6 0.000320768 0.000000000 0.000340531 4 8 -0.000084133 0.000000000 -0.000194741 5 1 -0.000006529 0.000000000 -0.000080646 6 1 -0.000003989 0.000000043 -0.000071225 7 1 -0.000003989 -0.000000043 -0.000071225 8 1 0.000032680 0.000000000 -0.000018154 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414180 RMS 0.000158506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000298797 RMS 0.000101066 Search for a local minimum. Step number 4 out of a maximum of 33 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.65D-06 DEPred=-3.13D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-03 DXNew= 6.1451D-01 1.6594D-02 Trust test= 1.17D+00 RLast= 5.53D-03 DXMaxT set to 3.65D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01119 0.02506 0.03801 0.09414 0.10601 Eigenvalues --- 0.12585 0.16000 0.16024 0.16777 0.26634 Eigenvalues --- 0.27263 0.32260 0.34428 0.34888 0.35027 Eigenvalues --- 0.35918 0.58621 1.04614 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-9.04690217D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.28747 -0.28747 Iteration 1 RMS(Cart)= 0.00057193 RMS(Int)= 0.00000034 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 3.64D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71739 -0.00019 -0.00091 -0.00013 -0.00104 2.71635 R2 2.05305 0.00003 0.00017 0.00003 0.00019 2.05324 R3 2.06270 0.00002 0.00005 0.00006 0.00012 2.06282 R4 2.06270 0.00002 0.00005 0.00006 0.00012 2.06282 R5 2.54144 0.00030 0.00013 0.00059 0.00073 2.54217 R6 2.25654 -0.00020 -0.00013 -0.00015 -0.00028 2.25626 R7 2.08851 0.00004 -0.00009 0.00014 0.00005 2.08856 A1 1.84646 0.00008 0.00022 0.00060 0.00082 1.84728 A2 1.93530 0.00007 0.00024 0.00039 0.00062 1.93592 A3 1.93530 0.00007 0.00024 0.00039 0.00062 1.93592 A4 1.91084 -0.00007 -0.00047 -0.00037 -0.00084 1.91001 A5 1.91084 -0.00007 -0.00047 -0.00037 -0.00084 1.91001 A6 1.92347 -0.00007 0.00022 -0.00061 -0.00039 1.92308 A7 2.03193 0.00014 -0.00039 0.00091 0.00053 2.03245 A8 2.14319 -0.00009 -0.00008 -0.00026 -0.00034 2.14285 A9 1.97992 0.00005 -0.00052 0.00044 -0.00008 1.97984 A10 2.16008 0.00004 0.00059 -0.00018 0.00042 2.16050 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.07137 -0.00000 -0.00031 0.00012 -0.00019 -1.07156 D3 1.07137 0.00000 0.00031 -0.00012 0.00019 1.07156 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001157 0.001800 YES RMS Displacement 0.000572 0.001200 YES Predicted change in Energy=-4.523448D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3449 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.1941 -DE/DX = -0.0002 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.7944 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 110.8844 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 110.8844 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 109.4833 -DE/DX = -0.0001 ! ! A5 A(5,1,7) 109.4833 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 110.2066 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 116.4208 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 122.7957 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 113.441 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 123.7633 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.3851 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 61.3851 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,8) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006604 -0.000000 -0.000362 2 8 0 0.013759 0.000000 1.437474 3 6 0 1.226515 -0.000000 2.018774 4 8 0 1.375892 0.000000 3.203503 5 1 0 -1.056097 0.000000 -0.281240 6 1 0 0.476250 0.895260 -0.396354 7 1 0 0.476250 -0.895260 -0.396354 8 1 0 2.061251 -0.000000 1.294436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437981 0.000000 3 C 2.365902 1.344874 0.000000 4 O 3.489419 2.230306 1.194109 0.000000 5 H 1.086429 2.024492 3.240429 4.249471 0.000000 6 H 1.091534 2.092442 2.682765 3.817042 1.778434 7 H 1.091534 2.092442 2.682765 3.817042 1.778434 8 H 2.439781 2.052483 1.105193 2.028362 3.492938 6 7 8 6 H 0.000000 7 H 1.790519 0.000000 8 H 2.484450 2.484450 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413223 0.898556 0.000000 2 8 0 0.000000 0.632867 0.000000 3 6 0 -0.365580 -0.661366 -0.000000 4 8 0 -1.507376 -1.010934 -0.000000 5 1 0 1.510686 1.980604 0.000000 6 1 0 1.885879 0.490447 0.895260 7 1 0 1.885879 0.490447 -0.895260 8 1 0 0.490708 -1.360094 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.5595122 4.6952658 4.3934132 ********************************************************************** 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 -- -19.18609 -19.12709 -10.31110 -10.24853 -1.12044 Alpha occ. eigenvalues -- -1.04444 -0.74666 -0.62761 -0.55180 -0.50198 Alpha occ. eigenvalues -- -0.48789 -0.43754 -0.42190 -0.38122 -0.32138 Alpha occ. eigenvalues -- -0.29673 Alpha virt. eigenvalues -- -0.02389 -0.00445 0.02045 0.02491 0.04097 Alpha virt. eigenvalues -- 0.05956 0.06436 0.08310 0.11850 0.12480 Alpha virt. eigenvalues -- 0.13448 0.15211 0.17326 0.18248 0.22375 Alpha virt. eigenvalues -- 0.22699 0.24322 0.25133 0.26696 0.27946 Alpha virt. eigenvalues -- 0.30709 0.32462 0.33179 0.38882 0.38936 Alpha virt. eigenvalues -- 0.44088 0.47549 0.48791 0.52528 0.55468 Alpha virt. eigenvalues -- 0.55970 0.62254 0.63685 0.65418 0.66806 Alpha virt. eigenvalues -- 0.72640 0.79437 0.80470 0.84675 0.86810 Alpha virt. eigenvalues -- 0.90771 0.96778 1.04708 1.06400 1.07200 Alpha virt. eigenvalues -- 1.08477 1.12844 1.13052 1.17146 1.21302 Alpha virt. eigenvalues -- 1.34871 1.37532 1.40667 1.45226 1.45844 Alpha virt. eigenvalues -- 1.50315 1.57520 1.66717 1.72821 1.75906 Alpha virt. eigenvalues -- 1.81711 1.84879 1.85861 1.96461 2.05878 Alpha virt. eigenvalues -- 2.07539 2.11036 2.13227 2.18377 2.21463 Alpha virt. eigenvalues -- 2.30265 2.37254 2.42462 2.46734 2.53910 Alpha virt. eigenvalues -- 2.60308 2.61440 2.70030 2.77576 2.78473 Alpha virt. eigenvalues -- 2.90135 3.10634 3.15502 3.21165 3.22910 Alpha virt. eigenvalues -- 3.24824 3.34917 3.39007 3.41414 3.46917 Alpha virt. eigenvalues -- 3.66220 3.74705 3.82645 3.96571 4.15080 Alpha virt. eigenvalues -- 4.21180 4.95987 5.02705 5.10046 5.28460 Alpha virt. eigenvalues -- 5.68840 6.06652 6.76028 6.83832 6.91532 Alpha virt. eigenvalues -- 6.96656 6.98350 7.03881 7.13010 7.20444 Alpha virt. eigenvalues -- 7.39636 7.46517 23.94739 24.09279 49.89271 Alpha virt. eigenvalues -- 49.96620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834535 0.176709 -0.062314 0.005722 0.415293 0.414892 2 O 0.176709 8.143217 0.188181 0.000274 -0.050312 -0.029720 3 C -0.062314 0.188181 4.592796 0.420356 0.012084 -0.010315 4 O 0.005722 0.000274 0.420356 8.043062 -0.000133 0.000846 5 H 0.415293 -0.050312 0.012084 -0.000133 0.533240 -0.026004 6 H 0.414892 -0.029720 -0.010315 0.000846 -0.026004 0.555860 7 H 0.414892 -0.029720 -0.010315 0.000846 -0.026004 -0.042436 8 H 0.018619 -0.094143 0.427710 -0.056068 -0.000444 0.002117 7 8 1 C 0.414892 0.018619 2 O -0.029720 -0.094143 3 C -0.010315 0.427710 4 O 0.000846 -0.056068 5 H -0.026004 -0.000444 6 H -0.042436 0.002117 7 H 0.555860 0.002117 8 H 0.002117 0.615977 Mulliken charges: 1 1 C -0.218347 2 O -0.304486 3 C 0.441818 4 O -0.414904 5 H 0.142281 6 H 0.134762 7 H 0.134762 8 H 0.084115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193457 2 O -0.304486 3 C 0.525934 4 O -0.414904 Electronic spatial extent (au): = 294.8745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2795 Y= 0.7132 Z= 0.0000 Tot= 4.3385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0514 YY= -24.0105 ZZ= -23.2786 XY= -0.9939 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6046 YY= 0.4363 ZZ= 1.1682 XY= -0.9939 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0887 YYY= 4.3010 ZZZ= -0.0000 XYY= 5.4044 XXY= 6.4604 XXZ= -0.0000 XZZ= -0.3684 YZZ= -0.5273 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.5474 YYYY= -129.5207 ZZZZ= -28.3571 XXXY= -61.4459 XXXZ= -0.0000 YYYX= -57.5616 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -59.7201 XXZZ= -37.4374 YYZZ= -28.2534 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -19.2123 N-N= 1.195697297705D+02 E-N=-7.769515457221D+02 KE= 2.283262988284D+02 Symmetry A' KE= 2.178497762914D+02 Symmetry A" KE= 1.047652253703D+01 B after Tr= -0.009831 0.000000 0.012354 Rot= 0.999996 -0.000000 -0.002885 -0.000000 Ang= -0.33 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,3,B7,4,A6,2,D5,0 Variables: B1=1.43798068 B2=1.34487387 B3=1.19410873 B4=1.08642881 B5=1.09153404 B6=1.09153404 B7=1.10519264 A1=116.42077549 A2=122.79567187 A3=105.79439169 A4=110.88440185 A5=110.88440185 A6=123.76332608 D1=180. D2=180. D3=-61.38512629 D4=61.38512629 D5=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\03-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C2H4O2 anti methyl formate Cs \\0,1\C,-0.0066040848,0.,-0.0003623008\O,0.0137588306,0.,1.4374741932\ C,1.2265145207,0.,2.018773915\O,1.3758922554,0.,3.2035025598\H,-1.0560 970528,0.,-0.2812396114\H,0.4762496771,0.895259558,-0.3963536385\H,0.4 762496771,-0.895259558,-0.3963536385\H,2.0612514557,0.,1.2944362653\\V ersion=ES64L-G16RevC.01\State=1-A'\HF=-229.1362521\RMSD=1.547e-09\RMSF =1.585e-04\Dipole=0.0111477,0.,-1.7068747\Quadrupole=0.5288713,0.86855 64,-1.3974277,0.,-0.4404325,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. FROM AN ANONYMOUS WRITER, ON PERSPECTIVE: MAN, DESPITE HIS ARTISTIC PRETENSIONS, HIS SOPHISTICATION AND MANY ACCOMPLISHMENTS, OWES THE FACT OF HIS EXISTENCE TO A SIX-INCH LAYER OF TOPSOIL AND THE FACT THAT IT RAINS. Job cpu time: 0 days 0 hours 2 minutes 41.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 18:53:27 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-1704971/391108/Gau-507790.chk" ----------------------------- C2H4O2 anti methyl formate Cs ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0066040848,0.,-0.0003623008 O,0,0.0137588306,0.,1.4374741932 C,0,1.2265145207,0.,2.018773915 O,0,1.3758922554,0.,3.2035025598 H,0,-1.0560970528,0.,-0.2812396114 H,0,0.4762496771,0.895259558,-0.3963536385 H,0,0.4762496771,-0.895259558,-0.3963536385 H,0,2.0612514557,0.,1.2944362653 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0864 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0915 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.0915 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3449 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.1941 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.1052 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 105.7944 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 110.8844 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 110.8844 calculate D2E/DX2 analytically ! ! A4 A(5,1,6) 109.4833 calculate D2E/DX2 analytically ! ! A5 A(5,1,7) 109.4833 calculate D2E/DX2 analytically ! ! A6 A(6,1,7) 110.2066 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4208 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 122.7957 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 113.441 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 123.7633 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,3) -61.3851 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) 61.3851 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,8) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006604 -0.000000 -0.000362 2 8 0 0.013759 0.000000 1.437474 3 6 0 1.226515 -0.000000 2.018774 4 8 0 1.375892 0.000000 3.203503 5 1 0 -1.056097 0.000000 -0.281240 6 1 0 0.476250 0.895260 -0.396354 7 1 0 0.476250 -0.895260 -0.396354 8 1 0 2.061251 -0.000000 1.294436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.437981 0.000000 3 C 2.365902 1.344874 0.000000 4 O 3.489419 2.230306 1.194109 0.000000 5 H 1.086429 2.024492 3.240429 4.249471 0.000000 6 H 1.091534 2.092442 2.682765 3.817042 1.778434 7 H 1.091534 2.092442 2.682765 3.817042 1.778434 8 H 2.439781 2.052483 1.105193 2.028362 3.492938 6 7 8 6 H 0.000000 7 H 1.790519 0.000000 8 H 2.484450 2.484450 0.000000 Stoichiometry C2H4O2 Framework group CS[SG(C2H2O2),X(H2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413223 0.898556 -0.000000 2 8 0 -0.000000 0.632867 0.000000 3 6 0 -0.365580 -0.661366 -0.000000 4 8 0 -1.507376 -1.010934 0.000000 5 1 0 1.510686 1.980604 0.000000 6 1 0 1.885879 0.490447 0.895260 7 1 0 1.885879 0.490447 -0.895260 8 1 0 0.490708 -1.360094 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 47.5595122 4.6952658 4.3934132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 40 symmetry adapted cartesian basis functions of A" symmetry. There are 92 symmetry adapted basis functions of A' symmetry. There are 40 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 119.5697297705 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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= 7.77D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391108/Gau-507790.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58322041. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -229.136252051 A.U. after 1 cycles NFock= 1 Conv=0.32D-09 -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 0.10538219D+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 symmetry-blocked form, NReq=58325769. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 7.73D-15 4.17D-09 XBig12= 3.00D+01 3.00D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.73D-15 4.17D-09 XBig12= 1.07D+01 9.22D-01. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 9.05D-02 7.54D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 3.70D-04 5.75D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 1.32D-06 2.38D-04. 15 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 1.60D-09 5.86D-06. 5 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 1.54D-12 3.47D-07. 1 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 1.98D-15 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 141 with 24 vectors. Isotropic polarizability for W= 0.000000 33.47 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 -- -19.18609 -19.12709 -10.31110 -10.24853 -1.12044 Alpha occ. eigenvalues -- -1.04444 -0.74666 -0.62761 -0.55180 -0.50198 Alpha occ. eigenvalues -- -0.48789 -0.43754 -0.42190 -0.38122 -0.32138 Alpha occ. eigenvalues -- -0.29673 Alpha virt. eigenvalues -- -0.02389 -0.00445 0.02045 0.02491 0.04097 Alpha virt. eigenvalues -- 0.05956 0.06436 0.08310 0.11850 0.12480 Alpha virt. eigenvalues -- 0.13448 0.15211 0.17326 0.18248 0.22375 Alpha virt. eigenvalues -- 0.22699 0.24322 0.25133 0.26696 0.27946 Alpha virt. eigenvalues -- 0.30709 0.32462 0.33179 0.38882 0.38936 Alpha virt. eigenvalues -- 0.44088 0.47549 0.48791 0.52528 0.55468 Alpha virt. eigenvalues -- 0.55970 0.62254 0.63685 0.65418 0.66806 Alpha virt. eigenvalues -- 0.72640 0.79437 0.80470 0.84675 0.86810 Alpha virt. eigenvalues -- 0.90771 0.96778 1.04708 1.06400 1.07200 Alpha virt. eigenvalues -- 1.08477 1.12844 1.13052 1.17146 1.21302 Alpha virt. eigenvalues -- 1.34871 1.37532 1.40667 1.45226 1.45844 Alpha virt. eigenvalues -- 1.50315 1.57520 1.66717 1.72821 1.75906 Alpha virt. eigenvalues -- 1.81711 1.84879 1.85861 1.96461 2.05878 Alpha virt. eigenvalues -- 2.07539 2.11036 2.13227 2.18377 2.21463 Alpha virt. eigenvalues -- 2.30265 2.37254 2.42462 2.46734 2.53910 Alpha virt. eigenvalues -- 2.60308 2.61440 2.70030 2.77576 2.78473 Alpha virt. eigenvalues -- 2.90135 3.10634 3.15502 3.21165 3.22910 Alpha virt. eigenvalues -- 3.24824 3.34917 3.39007 3.41414 3.46917 Alpha virt. eigenvalues -- 3.66220 3.74705 3.82645 3.96571 4.15080 Alpha virt. eigenvalues -- 4.21180 4.95987 5.02705 5.10046 5.28460 Alpha virt. eigenvalues -- 5.68840 6.06652 6.76028 6.83832 6.91532 Alpha virt. eigenvalues -- 6.96656 6.98350 7.03881 7.13010 7.20444 Alpha virt. eigenvalues -- 7.39636 7.46517 23.94739 24.09279 49.89271 Alpha virt. eigenvalues -- 49.96620 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.834535 0.176709 -0.062314 0.005722 0.415293 0.414892 2 O 0.176709 8.143217 0.188181 0.000274 -0.050312 -0.029720 3 C -0.062314 0.188181 4.592796 0.420356 0.012084 -0.010315 4 O 0.005722 0.000274 0.420356 8.043062 -0.000133 0.000846 5 H 0.415293 -0.050312 0.012084 -0.000133 0.533240 -0.026004 6 H 0.414892 -0.029720 -0.010315 0.000846 -0.026004 0.555860 7 H 0.414892 -0.029720 -0.010315 0.000846 -0.026004 -0.042436 8 H 0.018619 -0.094143 0.427710 -0.056068 -0.000444 0.002117 7 8 1 C 0.414892 0.018619 2 O -0.029720 -0.094143 3 C -0.010315 0.427710 4 O 0.000846 -0.056068 5 H -0.026004 -0.000444 6 H -0.042436 0.002117 7 H 0.555860 0.002117 8 H 0.002117 0.615977 Mulliken charges: 1 1 C -0.218347 2 O -0.304486 3 C 0.441818 4 O -0.414904 5 H 0.142281 6 H 0.134762 7 H 0.134762 8 H 0.084115 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.193457 2 O -0.304486 3 C 0.525934 4 O -0.414904 APT charges: 1 1 C 0.468709 2 O -0.825424 3 C 1.160004 4 O -0.756188 5 H 0.021020 6 H -0.022455 7 H -0.022455 8 H -0.023212 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.444820 2 O -0.825424 3 C 1.136792 4 O -0.756188 Electronic spatial extent (au): = 294.8745 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 4.2795 Y= 0.7132 Z= -0.0000 Tot= 4.3385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.0514 YY= -24.0105 ZZ= -23.2786 XY= -0.9939 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6046 YY= 0.4363 ZZ= 1.1682 XY= -0.9939 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0887 YYY= 4.3010 ZZZ= -0.0000 XYY= 5.4044 XXY= 6.4604 XXZ= -0.0000 XZZ= -0.3684 YZZ= -0.5273 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -215.5473 YYYY= -129.5207 ZZZZ= -28.3571 XXXY= -61.4459 XXXZ= 0.0000 YYYX= -57.5616 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.7201 XXZZ= -37.4374 YYZZ= -28.2534 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -19.2123 N-N= 1.195697297705D+02 E-N=-7.769515461650D+02 KE= 2.283262990180D+02 Symmetry A' KE= 2.178497764333D+02 Symmetry A" KE= 1.047652258474D+01 Exact polarizability: 41.143 6.810 34.595 -0.000 0.000 24.686 Approx polarizability: 56.536 8.430 46.221 -0.000 -0.000 33.630 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -63.8025 -14.4574 -2.3083 -0.0012 -0.0010 -0.0005 Low frequencies --- 10.0572 179.9729 345.9876 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 6.4265119 6.6567041 51.4197246 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 -- -63.7236 179.9719 345.9876 Red. masses -- 1.1981 3.1619 3.4420 Frc consts -- 0.0029 0.0603 0.2428 IR Inten -- 7.5188 1.6799 0.8218 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.00 -0.00 -0.17 -0.02 -0.23 0.00 2 8 -0.00 0.00 -0.06 -0.00 0.00 0.22 -0.13 0.23 -0.00 3 6 -0.00 0.00 0.10 0.00 0.00 0.19 0.02 0.17 -0.00 4 8 -0.00 -0.00 -0.03 0.00 -0.00 -0.22 0.12 -0.14 0.00 5 1 0.00 0.00 0.53 0.00 -0.00 -0.49 0.41 -0.27 0.00 6 1 0.07 -0.45 -0.25 0.21 0.24 -0.18 -0.19 -0.43 -0.00 7 1 -0.07 0.45 -0.25 -0.21 -0.24 -0.18 -0.19 -0.43 0.00 8 1 -0.00 0.00 0.39 0.00 0.00 0.58 0.16 0.35 -0.00 4 5 6 A' A' A" Frequencies -- 632.3506 1023.8671 1032.1482 Red. masses -- 7.3270 5.3090 1.6911 Frc consts -- 1.7262 3.2791 1.0614 IR Inten -- 5.6680 55.1025 0.1647 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 -0.17 -0.00 -0.30 -0.13 -0.00 -0.00 -0.00 0.01 2 8 -0.12 -0.15 -0.00 0.34 -0.07 -0.00 0.00 -0.00 0.05 3 6 0.30 -0.08 0.00 -0.10 0.31 0.00 -0.00 0.00 -0.23 4 8 0.22 0.37 -0.00 0.01 -0.10 -0.00 0.00 -0.00 0.06 5 1 -0.26 -0.18 0.00 -0.70 -0.08 0.00 -0.00 -0.00 -0.03 6 1 -0.35 -0.18 -0.01 -0.05 0.17 0.01 0.05 0.01 -0.01 7 1 -0.35 -0.18 0.01 -0.05 0.17 -0.01 -0.05 -0.01 -0.01 8 1 0.27 -0.12 -0.00 -0.10 0.29 -0.00 -0.00 0.00 0.97 7 8 9 A' A" A' Frequencies -- 1118.8067 1168.9554 1240.4604 Red. masses -- 2.6748 1.2686 2.1784 Frc consts -- 1.9726 1.0213 1.9749 IR Inten -- 178.7509 0.6852 190.4412 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.09 -0.00 -0.00 -0.00 0.14 -0.02 -0.16 -0.00 2 8 0.18 0.14 0.00 0.00 0.00 -0.06 0.02 0.20 0.00 3 6 0.01 -0.19 -0.00 0.00 -0.00 0.00 0.02 -0.17 -0.00 4 8 -0.05 -0.02 0.00 -0.00 -0.00 0.00 -0.02 0.01 0.00 5 1 0.70 0.02 0.00 0.00 -0.00 -0.30 -0.60 -0.10 -0.00 6 1 -0.28 -0.24 -0.08 0.64 0.05 -0.17 0.31 0.40 0.09 7 1 -0.28 -0.24 0.08 -0.64 -0.05 -0.17 0.31 0.40 -0.09 8 1 -0.09 -0.30 0.00 -0.00 -0.00 -0.04 0.05 -0.12 0.00 10 11 12 A' A' A' Frequencies -- 1410.5014 1477.2705 1496.8609 Red. masses -- 1.1164 1.1699 1.0474 Frc consts -- 1.3087 1.5042 1.3827 IR Inten -- 0.3286 0.2153 24.1010 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.09 -0.02 0.00 0.02 -0.05 0.00 2 8 0.02 -0.02 0.00 -0.03 -0.03 0.00 0.00 -0.02 0.00 3 6 -0.00 -0.05 -0.00 -0.02 0.04 0.00 0.00 0.01 0.00 4 8 -0.06 0.01 0.00 0.03 -0.00 -0.00 -0.00 -0.00 -0.00 5 1 0.18 -0.02 -0.00 0.59 -0.08 -0.00 0.35 -0.06 -0.00 6 1 0.09 0.04 -0.04 0.46 0.25 -0.15 -0.33 0.42 0.38 7 1 0.09 0.04 0.04 0.46 0.25 0.15 -0.33 0.42 -0.38 8 1 0.65 0.72 0.00 -0.17 -0.12 -0.00 -0.00 0.00 0.00 13 14 15 A" A' A' Frequencies -- 1499.8746 1827.8009 2948.1081 Red. masses -- 1.0445 9.6069 1.0874 Frc consts -- 1.3844 18.9100 5.5682 IR Inten -- 9.3594 412.0991 56.9328 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.06 -0.03 -0.03 -0.00 0.00 -0.00 0.00 2 8 -0.00 -0.00 -0.01 -0.03 0.01 0.00 -0.00 0.00 -0.00 3 6 0.00 0.00 -0.00 0.65 0.23 -0.00 -0.07 0.05 -0.00 4 8 -0.00 -0.00 0.00 -0.45 -0.13 0.00 0.00 0.00 0.00 5 1 0.00 -0.00 0.72 0.01 -0.05 0.00 0.01 -0.01 0.00 6 1 0.21 0.44 0.06 0.11 0.04 -0.05 -0.02 0.02 -0.05 7 1 -0.21 -0.44 0.06 0.11 0.04 0.05 -0.02 0.02 0.05 8 1 -0.00 0.00 0.00 0.11 -0.50 0.00 0.76 -0.64 0.00 16 17 18 A' A" A' Frequencies -- 3033.8180 3101.9986 3153.0808 Red. masses -- 1.0333 1.1079 1.1017 Frc consts -- 5.6034 6.2811 6.4534 IR Inten -- 39.1382 23.5093 8.1234 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 -0.00 0.00 0.00 -0.10 0.01 -0.09 -0.00 2 8 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 3 6 -0.00 0.01 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 4 8 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.03 0.34 -0.00 -0.00 -0.00 -0.02 0.08 0.94 -0.00 6 1 0.27 -0.25 0.55 0.29 -0.28 0.58 -0.09 0.07 -0.19 7 1 0.27 -0.25 -0.55 -0.29 0.28 0.58 -0.09 0.07 0.19 8 1 0.06 -0.05 -0.00 -0.00 0.00 -0.00 -0.01 0.01 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 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 -- 37.947008 384.374659 410.783394 X 0.799890 -0.600147 0.000000 Y 0.600147 0.799890 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.28250 0.22534 0.21085 Rotational constants (GHZ): 47.55951 4.69527 4.39341 1 imaginary frequencies ignored. Zero-point vibrational energy 159652.8 (Joules/Mol) 38.15793 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 258.94 497.80 909.81 1473.12 1485.03 (Kelvin) 1609.71 1681.87 1784.75 2029.40 2125.46 2153.65 2157.99 2629.80 4241.67 4364.99 4463.08 4536.58 Zero-point correction= 0.060809 (Hartree/Particle) Thermal correction to Energy= 0.064889 Thermal correction to Enthalpy= 0.065833 Thermal correction to Gibbs Free Energy= 0.034579 Sum of electronic and zero-point Energies= -229.075444 Sum of electronic and thermal Energies= -229.071363 Sum of electronic and thermal Enthalpies= -229.070419 Sum of electronic and thermal Free Energies= -229.101673 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.718 12.099 65.779 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.309 Vibrational 38.941 6.137 4.274 Vibration 1 0.629 1.867 2.329 Vibration 2 0.724 1.583 1.184 Q Log10(Q) Ln(Q) Total Bot 0.124371D-15 -15.905281 -36.623262 Total V=0 0.116059D+13 12.064679 27.779950 Vib (Bot) 0.245579D-27 -27.609809 -63.573935 Vib (Bot) 1 0.111602D+01 0.047672 0.109770 Vib (Bot) 2 0.534637D+00 -0.271941 -0.626167 Vib (V=0) 0.229166D+01 0.360151 0.829278 Vib (V=0) 1 0.172291D+01 0.236262 0.544013 Vib (V=0) 2 0.123201D+01 0.090614 0.208646 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.277088D+05 4.442618 10.229506 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000039604 0.000000000 0.000414185 2 8 -0.000215191 0.000000000 -0.000318716 3 6 0.000320763 -0.000000000 0.000340505 4 8 -0.000084132 -0.000000000 -0.000194723 5 1 -0.000006536 0.000000000 -0.000080648 6 1 -0.000003989 0.000000043 -0.000071225 7 1 -0.000003989 -0.000000043 -0.000071225 8 1 0.000032678 -0.000000000 -0.000018151 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414185 RMS 0.000158503 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000298790 RMS 0.000101064 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 --- -0.00048 0.01118 0.05105 0.08516 0.08592 Eigenvalues --- 0.12499 0.14386 0.18270 0.18531 0.21899 Eigenvalues --- 0.25067 0.31412 0.33183 0.33265 0.34439 Eigenvalues --- 0.36017 0.42609 0.90875 Eigenvalue 1 is -4.76D-04 should be greater than 0.000000 Eigenvector: D2 D3 D1 D5 D4 1 0.57067 0.57067 0.56805 0.12060 0.10339 D6 A2 A3 A4 A5 1 0.01899 0.01346 -0.01346 -0.00379 0.00379 Angle between quadratic step and forces= 30.92 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062344 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000014 ClnCor: largest displacement from symmetrization is 4.99D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71739 -0.00019 0.00000 -0.00116 -0.00116 2.71623 R2 2.05305 0.00003 0.00000 0.00013 0.00013 2.05319 R3 2.06270 0.00002 0.00000 0.00017 0.00017 2.06287 R4 2.06270 0.00002 0.00000 0.00017 0.00017 2.06287 R5 2.54144 0.00030 0.00000 0.00093 0.00093 2.54237 R6 2.25654 -0.00020 0.00000 -0.00035 -0.00035 2.25619 R7 2.08851 0.00004 0.00000 0.00008 0.00008 2.08859 A1 1.84646 0.00008 0.00000 0.00072 0.00072 1.84718 A2 1.93530 0.00007 0.00000 0.00069 0.00069 1.93599 A3 1.93530 0.00007 0.00000 0.00069 0.00069 1.93599 A4 1.91084 -0.00007 0.00000 -0.00069 -0.00069 1.91016 A5 1.91084 -0.00007 0.00000 -0.00069 -0.00069 1.91016 A6 1.92347 -0.00007 0.00000 -0.00071 -0.00071 1.92276 A7 2.03193 0.00014 0.00000 0.00057 0.00057 2.03249 A8 2.14319 -0.00009 0.00000 -0.00045 -0.00045 2.14274 A9 1.97992 0.00005 0.00000 -0.00003 -0.00003 1.97989 A10 2.16008 0.00004 0.00000 0.00048 0.00048 2.16056 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.07137 -0.00000 0.00000 -0.00003 -0.00003 -1.07140 D3 1.07137 0.00000 0.00000 0.00003 0.00003 1.07140 D4 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000299 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.001366 0.001800 YES RMS Displacement 0.000623 0.001200 YES Predicted change in Energy=-5.124237D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.438 -DE/DX = -0.0002 ! ! R2 R(1,5) 1.0864 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0915 -DE/DX = 0.0 ! ! R4 R(1,7) 1.0915 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3449 -DE/DX = 0.0003 ! ! R6 R(3,4) 1.1941 -DE/DX = -0.0002 ! ! R7 R(3,8) 1.1052 -DE/DX = 0.0 ! ! A1 A(2,1,5) 105.7944 -DE/DX = 0.0001 ! ! A2 A(2,1,6) 110.8844 -DE/DX = 0.0001 ! ! A3 A(2,1,7) 110.8844 -DE/DX = 0.0001 ! ! A4 A(5,1,6) 109.4833 -DE/DX = -0.0001 ! ! A5 A(5,1,7) 109.4833 -DE/DX = -0.0001 ! ! A6 A(6,1,7) 110.2066 -DE/DX = -0.0001 ! ! A7 A(1,2,3) 116.4208 -DE/DX = 0.0001 ! ! A8 A(2,3,4) 122.7957 -DE/DX = -0.0001 ! ! A9 A(2,3,8) 113.441 -DE/DX = 0.0001 ! ! A10 A(4,3,8) 123.7633 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,3) -61.3851 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) 61.3851 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,8) 180.0 -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 0.170691D+01 0.433854D+01 0.144718D+02 x 0.111478D-01 0.283348D-01 0.945148D-01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.170687D+01 -0.433844D+01 -0.144715D+02 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 0.334745D+02 0.496042D+01 0.551921D+01 aniso 0.185767D+02 0.275278D+01 0.306289D+01 xx 0.324930D+02 0.481497D+01 0.535738D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.246860D+02 0.365809D+01 0.407017D+01 zx 0.531067D+01 0.786960D+00 0.875611D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.432446D+02 0.640819D+01 0.713008D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.01248412 0.00000000 0.00060313 8 0.04374080 0.00000000 -2.71620480 6 2.34264229 0.00000000 -3.79971112 8 2.63954089 0.00000000 -6.03663246 1 -1.99916261 -0.00000000 0.51842043 1 0.89507057 -1.69179537 0.75486160 1 0.89507057 1.69179537 0.75486160 1 3.91109325 0.00000000 -2.42063843 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.170691D+01 0.433854D+01 0.144718D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.170691D+01 0.433854D+01 0.144718D+02 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 0.334745D+02 0.496042D+01 0.551921D+01 aniso 0.185767D+02 0.275278D+01 0.306289D+01 xx 0.325629D+02 0.482532D+01 0.536889D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.246860D+02 0.365809D+01 0.407017D+01 zx -0.538043D+01 -0.797297D+00 -0.887113D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.431748D+02 0.639785D+01 0.711856D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\ESSELMAN\03-Jul- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H4O2 anti methyl formate Cs\\0,1\C,-0.0066040848,0.,-0. 0003623008\O,0.0137588306,0.,1.4374741932\C,1.2265145207,0.,2.01877391 5\O,1.3758922554,0.,3.2035025598\H,-1.0560970528,0.,-0.2812396114\H,0. 4762496771,0.895259558,-0.3963536385\H,0.4762496771,-0.895259558,-0.39 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HIGGLEDY-PIGGLEDY NIC'LAUS COPERNICUS LOOKED AT THE UNIVERSE, SPOKE TO THE THRONG; GIVE UP YOUR PTOLOMY, RISE UP AND FOLLOW ME, HELIOCENTRICALLY PTOLEMY'S WRONG. -- NANCY L. STARK Job cpu time: 0 days 0 hours 2 minutes 55.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.6 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 3 18:53:39 2026.