Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/198992/Gau-1556824.inp" -scrdir="/scratch/webmo-1704971/198992/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1556825. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-Dec-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 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 ------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 O 2 B4 1 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.275 B5 1.09 B6 1.09 B7 1.09 A1 120. A2 120. A3 120. A4 109.47122 A5 109.47122 A6 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. 3 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(1,6) 1.09 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) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,6) 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(6,1,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,8) 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(1,2,5) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,5) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,5) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(7,1,2,5) 120.0 estimate D2E/DX2 ! ! D5 D(8,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(8,1,2,5) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(5,2,3,4) 0.0 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= 35 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 1.299038 0.000000 2.290000 4 1 0 1.299038 0.000000 3.340000 5 8 0 -1.104182 0.000000 2.177500 6 1 0 -1.027662 0.000000 -0.363333 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 2.632793 1.500000 0.000000 4 H 3.583727 2.219797 1.050000 0.000000 5 O 2.441460 1.275000 2.405852 2.669621 0.000000 6 H 1.090000 2.163046 3.528982 4.373581 2.541985 7 H 1.090000 2.163046 2.906681 3.888868 3.140998 8 H 1.090000 2.163046 2.906681 3.888868 3.140998 6 7 8 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 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 1.251355 -0.787705 0.000000 2 6 0 -0.000000 0.109909 0.000000 3 8 0 -1.366592 -0.508498 0.000000 4 1 0 -2.219788 0.103512 0.000000 5 8 0 0.125579 1.378710 0.000000 6 1 0 2.145577 -0.164434 0.000000 7 1 0 1.247093 -1.417002 0.889981 8 1 0 1.247093 -1.417002 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 10.6561235 7.9706707 4.6951759 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 114.1893765011 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= 1.44D-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) = -229.133135464 A.U. after 12 cycles NFock= 12 Conv=0.17D-08 -V/T= 2.0065 ********************************************************************** 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 -- -19.17478 -19.13387 -10.34065 -10.20838 -1.05661 Alpha occ. eigenvalues -- -0.99267 -0.76704 -0.60610 -0.50237 -0.46679 Alpha occ. eigenvalues -- -0.46219 -0.43378 -0.39257 -0.38713 -0.32465 Alpha occ. eigenvalues -- -0.28783 Alpha virt. eigenvalues -- -0.03997 -0.01868 0.01419 0.04936 0.04975 Alpha virt. eigenvalues -- 0.05010 0.07319 0.08678 0.10317 0.11234 Alpha virt. eigenvalues -- 0.13474 0.13559 0.17159 0.17600 0.21286 Alpha virt. eigenvalues -- 0.22070 0.23422 0.25728 0.26707 0.26992 Alpha virt. eigenvalues -- 0.27669 0.30565 0.32426 0.40024 0.40377 Alpha virt. eigenvalues -- 0.43117 0.46558 0.48237 0.52280 0.55121 Alpha virt. eigenvalues -- 0.56667 0.60545 0.64375 0.64417 0.66987 Alpha virt. eigenvalues -- 0.73600 0.75687 0.81486 0.90095 0.97897 Alpha virt. eigenvalues -- 0.98271 1.02697 1.03486 1.05575 1.08997 Alpha virt. eigenvalues -- 1.10673 1.13371 1.14102 1.16205 1.25132 Alpha virt. eigenvalues -- 1.28170 1.33407 1.35465 1.42022 1.42983 Alpha virt. eigenvalues -- 1.51653 1.52218 1.62944 1.65260 1.66989 Alpha virt. eigenvalues -- 1.76189 1.83561 1.85267 1.88822 1.95502 Alpha virt. eigenvalues -- 2.02103 2.02276 2.15362 2.19832 2.22818 Alpha virt. eigenvalues -- 2.30027 2.34861 2.38890 2.45254 2.49751 Alpha virt. eigenvalues -- 2.56663 2.62061 2.63508 2.78756 2.79240 Alpha virt. eigenvalues -- 2.84900 3.05176 3.11423 3.20131 3.26650 Alpha virt. eigenvalues -- 3.29872 3.34738 3.41209 3.42103 3.42129 Alpha virt. eigenvalues -- 3.53005 3.68576 3.80414 4.17632 4.21151 Alpha virt. eigenvalues -- 4.24264 4.94235 5.02432 5.11861 5.18975 Alpha virt. eigenvalues -- 5.53383 5.84248 6.72590 6.79107 6.81238 Alpha virt. eigenvalues -- 6.90951 6.91201 7.01967 7.07296 7.20325 Alpha virt. eigenvalues -- 7.28258 7.31415 23.76616 23.95986 49.86937 Alpha virt. eigenvalues -- 49.93001 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.018322 0.255282 -0.102516 0.014720 -0.059988 0.427483 2 C 0.255282 4.634979 0.326900 -0.026140 0.442368 -0.044547 3 O -0.102516 0.326900 8.057651 0.258762 -0.079720 0.003575 4 H 0.014720 -0.026140 0.258762 0.428350 0.012889 -0.000164 5 O -0.059988 0.442368 -0.079720 0.012889 8.125559 -0.003284 6 H 0.427483 -0.044547 0.003575 -0.000164 -0.003284 0.506194 7 H 0.394166 -0.033655 0.002326 -0.000154 0.001447 -0.025207 8 H 0.394166 -0.033655 0.002326 -0.000154 0.001447 -0.025207 7 8 1 C 0.394166 0.394166 2 C -0.033655 -0.033655 3 O 0.002326 0.002326 4 H -0.000154 -0.000154 5 O 0.001447 0.001447 6 H -0.025207 -0.025207 7 H 0.534483 -0.023477 8 H -0.023477 0.534483 Mulliken charges: 1 1 C -0.341635 2 C 0.478469 3 O -0.469304 4 H 0.311890 5 O -0.440717 6 H 0.161156 7 H 0.150071 8 H 0.150071 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.119663 2 C 0.478469 3 O -0.157415 5 O -0.440717 Electronic spatial extent (au): = 280.3514 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2112 Y= -1.8173 Z= 0.0000 Tot= 1.8295 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.9546 YY= -28.7503 ZZ= -23.8760 XY= -3.7369 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.5724 YY= -5.2233 ZZ= -0.3491 XY= -3.7369 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.9004 YYY= -4.1557 ZZZ= 0.0000 XYY= 0.8601 XXY= 3.9571 XXZ= -0.0000 XZZ= -0.2073 YZZ= -0.2843 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -134.1803 YYYY= -144.4551 ZZZZ= -29.4667 XXXY= 2.5873 XXXZ= -0.0000 YYYX= 5.9362 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -56.2867 XXZZ= -36.7900 YYZZ= -25.8889 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.0248 N-N= 1.141893765011D+02 E-N=-7.661422466425D+02 KE= 2.276435384569D+02 Symmetry A' KE= 2.173298616796D+02 Symmetry A" KE= 1.031367677733D+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 0.016764123 -0.000000000 0.021974162 2 6 -0.059314048 0.000000000 0.087949623 3 8 -0.033198620 0.000000000 -0.004628502 4 1 -0.022545372 0.000000000 -0.063664124 5 8 0.091433694 -0.000000000 -0.046252324 6 1 0.001286580 0.000000000 0.007004258 7 1 0.002786822 -0.000925341 -0.001191547 8 1 0.002786822 0.000925341 -0.001191547 ------------------------------------------------------------------- Cartesian Forces: Max 0.091433694 RMS 0.034322233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102310055 RMS 0.032232212 Search for a local minimum. Step number 1 out of a maximum of 35 All 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 0.00270 0.00369 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.25000 Eigenvalues --- 0.25000 0.28519 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.39877 0.74643 RFO step: Lambda=-5.74919519D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.768 Iteration 1 RMS(Cart)= 0.10610655 RMS(Int)= 0.00306387 Iteration 2 RMS(Cart)= 0.00229243 RMS(Int)= 0.00001859 Iteration 3 RMS(Cart)= 0.00001514 RMS(Int)= 0.00001582 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001582 ClnCor: largest displacement from symmetrization is 3.04D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02660 0.00000 -0.05959 -0.05959 2.85059 R2 2.05980 -0.00355 0.00000 -0.00672 -0.00672 2.05309 R3 2.05980 0.00096 0.00000 0.00181 0.00181 2.06161 R4 2.05980 0.00096 0.00000 0.00181 0.00181 2.06161 R5 2.83459 -0.08242 0.00000 -0.16600 -0.16600 2.66859 R6 2.40940 -0.10231 0.00000 -0.09772 -0.09772 2.31168 R7 1.98421 -0.06366 0.00000 -0.10714 -0.10714 1.87707 A1 1.91063 -0.00914 0.00000 -0.03191 -0.03188 1.87876 A2 1.91063 0.00234 0.00000 0.00810 0.00810 1.91874 A3 1.91063 0.00234 0.00000 0.00810 0.00810 1.91874 A4 1.91063 0.00358 0.00000 0.01299 0.01303 1.92366 A5 1.91063 0.00358 0.00000 0.01299 0.01303 1.92366 A6 1.91063 -0.00271 0.00000 -0.01027 -0.01029 1.90035 A7 2.09440 -0.03382 0.00000 -0.08445 -0.08445 2.00995 A8 2.09440 0.02373 0.00000 0.05925 0.05925 2.15365 A9 2.09440 0.01009 0.00000 0.02519 0.02519 2.11959 A10 2.09440 -0.04473 0.00000 -0.15794 -0.15794 1.93646 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00022 0.00000 0.00133 0.00130 -1.04589 D4 2.09440 0.00022 0.00000 0.00133 0.00130 2.09570 D5 1.04720 -0.00022 0.00000 -0.00133 -0.00130 1.04589 D6 -2.09440 -0.00022 0.00000 -0.00133 -0.00130 -2.09570 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.102310 0.000450 NO RMS Force 0.032232 0.000300 NO Maximum Displacement 0.316972 0.001800 NO RMS Displacement 0.105920 0.001200 NO Predicted change in Energy=-2.978416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.023213 0.000000 0.050794 2 6 0 -0.004969 0.000000 1.558995 3 8 0 1.261754 0.000000 2.183180 4 1 0 1.170327 0.000000 3.172266 5 8 0 -1.038688 0.000000 2.213105 6 1 0 -1.005788 0.000000 -0.297809 7 1 0 0.544022 0.887512 -0.311515 8 1 0 0.544022 -0.887512 -0.311515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508465 0.000000 3 O 2.465979 1.412159 0.000000 4 H 3.325576 1.995986 0.993302 0.000000 5 O 2.408988 1.223289 2.300637 2.408265 0.000000 6 H 1.086446 2.109350 3.361108 4.095960 2.511129 7 H 1.090957 2.141933 2.743414 3.649200 3.109076 8 H 1.090957 2.141933 2.743414 3.649200 3.109076 6 7 8 6 H 0.000000 7 H 1.785994 0.000000 8 H 1.785994 1.775023 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 1.131315 -0.862267 -0.000000 2 6 0 -0.000000 0.135527 0.000000 3 8 0 -1.295752 -0.425917 -0.000000 4 1 0 -1.990454 0.284040 -0.000000 5 8 0 0.170599 1.346861 0.000000 6 1 0 2.063130 -0.303622 0.000000 7 1 0 1.070329 -1.493766 0.887512 8 1 0 1.070329 -1.493766 -0.887512 --------------------------------------------------------------------- Rotational constants (GHZ): 11.0361008 8.9994898 5.1165029 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 118.7885379061 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= 1.16D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198992/Gau-1556825.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999517 0.000000 -0.000000 0.031089 Ang= 3.56 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) = -229.165158819 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0046 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 0.006105733 0.000000000 0.008858009 2 6 -0.009823253 0.000000000 0.038933591 3 8 -0.022703045 0.000000000 -0.006269512 4 1 -0.007277285 0.000000000 -0.023961835 5 8 0.030721482 0.000000000 -0.015393963 6 1 0.000425539 -0.000000000 -0.000351984 7 1 0.001275414 -0.000825397 -0.000907153 8 1 0.001275414 0.000825397 -0.000907153 ------------------------------------------------------------------- Cartesian Forces: Max 0.038933591 RMS 0.013065985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040255071 RMS 0.012780074 Search for a local minimum. Step number 2 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-2.98D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0003D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00269 0.00369 0.07190 0.07405 Eigenvalues --- 0.15717 0.16000 0.16000 0.16966 0.24090 Eigenvalues --- 0.25022 0.28983 0.29247 0.34813 0.34813 Eigenvalues --- 0.34835 0.40025 0.73977 RFO step: Lambda=-1.19326169D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.48845. Iteration 1 RMS(Cart)= 0.05700979 RMS(Int)= 0.00099432 Iteration 2 RMS(Cart)= 0.00106426 RMS(Int)= 0.00006215 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00006214 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006214 ClnCor: largest displacement from symmetrization is 1.59D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85059 -0.00652 -0.02911 0.02102 -0.00809 2.84249 R2 2.05309 -0.00029 -0.00328 0.00457 0.00129 2.05437 R3 2.06161 0.00024 0.00088 -0.00055 0.00034 2.06195 R4 2.06161 0.00024 0.00088 -0.00055 0.00034 2.06195 R5 2.66859 -0.04026 -0.08108 -0.03767 -0.11875 2.54984 R6 2.31168 -0.03419 -0.04773 0.00287 -0.04486 2.26682 R7 1.87707 -0.02319 -0.05233 0.00279 -0.04955 1.82752 A1 1.87876 0.00080 -0.01557 0.04928 0.03356 1.91231 A2 1.91874 0.00078 0.00396 -0.00467 -0.00082 1.91792 A3 1.91874 0.00078 0.00396 -0.00467 -0.00082 1.91792 A4 1.92366 -0.00017 0.00636 -0.01204 -0.00582 1.91784 A5 1.92366 -0.00017 0.00636 -0.01204 -0.00582 1.91784 A6 1.90035 -0.00197 -0.00502 -0.01545 -0.02054 1.87980 A7 2.00995 -0.01548 -0.04125 -0.01015 -0.05139 1.95856 A8 2.15365 0.01169 0.02894 0.01204 0.04098 2.19463 A9 2.11959 0.00379 0.01231 -0.00189 0.01041 2.13000 A10 1.93646 -0.01774 -0.07714 0.02055 -0.05660 1.87986 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.04589 0.00073 0.00064 0.01246 0.01313 -1.03276 D4 2.09570 0.00073 0.00064 0.01246 0.01313 2.10883 D5 1.04589 -0.00073 -0.00064 -0.01246 -0.01313 1.03276 D6 -2.09570 -0.00073 -0.00064 -0.01246 -0.01313 -2.10883 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.040255 0.000450 NO RMS Force 0.012780 0.000300 NO Maximum Displacement 0.164060 0.001800 NO RMS Displacement 0.056723 0.001200 NO Predicted change in Energy=-6.205261D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026184 -0.000000 0.078417 2 6 0 -0.011645 -0.000000 1.582125 3 8 0 1.224273 0.000000 2.123576 4 1 0 1.124026 0.000000 3.085449 5 8 0 -1.002569 -0.000000 2.258139 6 1 0 -0.988679 -0.000000 -0.311326 7 1 0 0.561152 0.881092 -0.279440 8 1 0 0.561152 -0.881092 -0.279440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.504184 0.000000 3 O 2.370251 1.349319 0.000000 4 H 3.201171 1.884073 0.967082 0.000000 5 O 2.410294 1.199552 2.230904 2.281852 0.000000 6 H 1.087128 2.130669 3.290274 4.000200 2.569502 7 H 1.091135 2.137719 2.643963 3.523581 3.108191 8 H 1.091135 2.137719 2.643963 3.523581 3.108191 6 7 8 6 H 0.000000 7 H 1.783064 0.000000 8 H 1.783064 1.762185 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 1.051528 -0.923377 0.000000 2 6 0 0.000000 0.152196 0.000000 3 8 0 -1.249869 -0.356223 0.000000 4 1 0 -1.869472 0.386300 0.000000 5 8 0 0.206331 1.333870 0.000000 6 1 0 2.038518 -0.467639 0.000000 7 1 0 0.935046 -1.556374 0.881092 8 1 0 0.935046 -1.556374 -0.881092 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4862381 9.4364658 5.3521725 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 121.3982539805 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= 1.11D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198992/Gau-1556825.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999657 -0.000000 0.000000 0.026174 Ang= 3.00 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') 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) = -229.169963749 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0034 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 -0.000090365 -0.000000000 0.000285596 2 6 0.000299314 0.000000000 -0.004221577 3 8 0.008064233 -0.000000000 -0.002970902 4 1 -0.001653758 -0.000000000 0.002386293 5 8 -0.007937867 -0.000000000 0.004212893 6 1 0.000173969 -0.000000000 0.000554000 7 1 0.000572237 -0.000031163 -0.000123151 8 1 0.000572237 0.000031163 -0.000123151 ------------------------------------------------------------------- Cartesian Forces: Max 0.008064233 RMS 0.002754323 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008931462 RMS 0.002371478 Search for a local minimum. Step number 3 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -4.80D-03 DEPred=-6.21D-03 R= 7.74D-01 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 8.4853D-01 5.0712D-01 Trust test= 7.74D-01 RLast= 1.69D-01 DXMaxT set to 5.07D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.07142 0.07198 Eigenvalues --- 0.15934 0.16000 0.16000 0.17218 0.24477 Eigenvalues --- 0.25111 0.28980 0.34766 0.34813 0.34829 Eigenvalues --- 0.35026 0.42528 0.80771 RFO step: Lambda=-2.57064022D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.07040. Iteration 1 RMS(Cart)= 0.00698754 RMS(Int)= 0.00003703 Iteration 2 RMS(Cart)= 0.00005918 RMS(Int)= 0.00000494 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000494 ClnCor: largest displacement from symmetrization is 9.72D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84249 -0.00056 0.00057 -0.00326 -0.00269 2.83981 R2 2.05437 -0.00036 -0.00009 -0.00096 -0.00105 2.05332 R3 2.06195 0.00030 -0.00002 0.00084 0.00081 2.06276 R4 2.06195 0.00030 -0.00002 0.00084 0.00081 2.06276 R5 2.54984 0.00564 0.00836 0.00605 0.01441 2.56426 R6 2.26682 0.00893 0.00316 0.00785 0.01101 2.27784 R7 1.82752 0.00254 0.00349 0.00158 0.00507 1.83259 A1 1.91231 -0.00054 -0.00236 -0.00019 -0.00254 1.90977 A2 1.91792 0.00009 0.00006 0.00010 0.00016 1.91808 A3 1.91792 0.00009 0.00006 0.00010 0.00016 1.91808 A4 1.91784 0.00038 0.00041 0.00315 0.00357 1.92141 A5 1.91784 0.00038 0.00041 0.00315 0.00357 1.92141 A6 1.87980 -0.00038 0.00145 -0.00635 -0.00490 1.87490 A7 1.95856 -0.00283 0.00362 -0.01560 -0.01199 1.94657 A8 2.19463 0.00029 -0.00289 0.00498 0.00209 2.19672 A9 2.13000 0.00254 -0.00073 0.01063 0.00989 2.13989 A10 1.87986 -0.00255 0.00398 -0.02340 -0.01941 1.86045 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D3 -1.03276 0.00018 -0.00092 0.00383 0.00290 -1.02986 D4 2.10883 0.00018 -0.00092 0.00383 0.00290 2.11173 D5 1.03276 -0.00018 0.00092 -0.00383 -0.00290 1.02986 D6 -2.10883 -0.00018 0.00092 -0.00383 -0.00290 -2.11173 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.008931 0.000450 NO RMS Force 0.002371 0.000300 NO Maximum Displacement 0.017483 0.001800 NO RMS Displacement 0.007020 0.001200 NO Predicted change in Energy=-1.569972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026051 -0.000000 0.080475 2 6 0 -0.015710 0.000000 1.582656 3 8 0 1.232228 -0.000000 2.115529 4 1 0 1.121996 -0.000000 3.079009 5 8 0 -1.011821 0.000000 2.261407 6 1 0 -0.988254 0.000000 -0.309170 7 1 0 0.564702 0.879859 -0.276203 8 1 0 0.564702 -0.879859 -0.276203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502762 0.000000 3 O 2.365652 1.356946 0.000000 4 H 3.192539 1.879747 0.969765 0.000000 5 O 2.415293 1.205379 2.248785 2.285093 0.000000 6 H 1.086572 2.127169 3.287812 3.991606 2.570685 7 H 1.091565 2.136910 2.634412 3.513144 3.114327 8 H 1.091565 2.136910 2.634412 3.513144 3.114327 6 7 8 6 H 0.000000 7 H 1.785192 0.000000 8 H 1.785192 1.759718 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 1.056943 -0.912993 -0.000000 2 6 0 0.000000 0.155259 0.000000 3 8 0 -1.247544 -0.378535 -0.000000 4 1 0 -1.867789 0.366945 -0.000000 5 8 0 0.197740 1.344308 0.000000 6 1 0 2.039511 -0.449096 0.000000 7 1 0 0.942527 -1.548817 0.879859 8 1 0 0.942527 -1.548817 -0.879859 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3156434 9.4797178 5.3280376 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 121.0823208475 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= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198992/Gau-1556825.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 0.000000 -0.000000 -0.004987 Ang= -0.57 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) = -229.170083301 A.U. after 9 cycles NFock= 9 Conv=0.53D-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 -0.000559146 -0.000000000 -0.000045087 2 6 -0.001948522 -0.000000000 -0.000749715 3 8 -0.000866358 -0.000000000 0.000762810 4 1 0.000374565 -0.000000000 0.000624146 5 8 0.002806477 0.000000000 -0.000548799 6 1 0.000041994 0.000000000 -0.000195603 7 1 0.000075495 0.000007107 0.000076124 8 1 0.000075495 -0.000007107 0.000076124 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806477 RMS 0.000784655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002628302 RMS 0.000729510 Search for a local minimum. Step number 4 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-04 DEPred=-1.57D-04 R= 7.61D-01 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 8.5288D-01 9.8443D-02 Trust test= 7.61D-01 RLast= 3.28D-02 DXMaxT set to 5.07D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00268 0.00369 0.07019 0.07147 Eigenvalues --- 0.15771 0.15995 0.16000 0.17392 0.23823 Eigenvalues --- 0.27881 0.30124 0.34791 0.34813 0.34837 Eigenvalues --- 0.35347 0.42427 0.91505 RFO step: Lambda=-1.33316067D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.18784. Iteration 1 RMS(Cart)= 0.00224010 RMS(Int)= 0.00000284 Iteration 2 RMS(Cart)= 0.00000295 RMS(Int)= 0.00000030 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000030 ClnCor: largest displacement from symmetrization is 7.21D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83981 0.00008 0.00050 -0.00048 0.00003 2.83983 R2 2.05332 0.00003 0.00020 -0.00018 0.00002 2.05334 R3 2.06276 0.00002 -0.00015 0.00022 0.00007 2.06283 R4 2.06276 0.00002 -0.00015 0.00022 0.00007 2.06283 R5 2.56426 0.00009 -0.00271 0.00353 0.00082 2.56508 R6 2.27784 -0.00263 -0.00207 -0.00041 -0.00248 2.27536 R7 1.83259 0.00058 -0.00095 0.00223 0.00128 1.83387 A1 1.90977 0.00037 0.00048 0.00127 0.00175 1.91152 A2 1.91808 -0.00018 -0.00003 -0.00095 -0.00098 1.91710 A3 1.91808 -0.00018 -0.00003 -0.00095 -0.00098 1.91710 A4 1.92141 -0.00003 -0.00067 0.00097 0.00030 1.92171 A5 1.92141 -0.00003 -0.00067 0.00097 0.00030 1.92171 A6 1.87490 0.00003 0.00092 -0.00137 -0.00045 1.87445 A7 1.94657 0.00111 0.00225 0.00094 0.00319 1.94976 A8 2.19672 0.00073 -0.00039 0.00272 0.00233 2.19905 A9 2.13989 -0.00184 -0.00186 -0.00366 -0.00552 2.13437 A10 1.86045 0.00081 0.00365 -0.00029 0.00336 1.86380 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02986 0.00009 -0.00054 0.00141 0.00087 -1.02900 D4 2.11173 0.00009 -0.00054 0.00141 0.00087 2.11260 D5 1.02986 -0.00009 0.00054 -0.00141 -0.00087 1.02900 D6 -2.11173 -0.00009 0.00054 -0.00141 -0.00087 -2.11260 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002628 0.000450 NO RMS Force 0.000730 0.000300 NO Maximum Displacement 0.006146 0.001800 NO RMS Displacement 0.002240 0.001200 NO Predicted change in Energy=-1.329642D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025000 0.000000 0.079235 2 6 0 -0.015634 0.000000 1.581461 3 8 0 1.231400 -0.000000 2.117550 4 1 0 1.121975 -0.000000 3.081802 5 8 0 -1.008568 0.000000 2.262534 6 1 0 -0.988925 0.000000 -0.311425 7 1 0 0.564323 0.879742 -0.276828 8 1 0 0.564323 -0.879742 -0.276828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502775 0.000000 3 O 2.368572 1.357382 0.000000 4 H 3.196680 1.882864 0.970441 0.000000 5 O 2.415586 1.204068 2.244656 2.282633 0.000000 6 H 1.086581 2.128453 3.290861 3.996234 2.574034 7 H 1.091603 2.136243 2.636662 3.516435 3.113887 8 H 1.091603 2.136243 2.636662 3.516435 3.113887 6 7 8 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.785419 1.759484 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 1.066670 -0.904116 0.000000 2 6 0 -0.000000 0.154444 0.000000 3 8 0 -1.244748 -0.386932 -0.000000 4 1 0 -1.872338 0.353261 -0.000000 5 8 0 0.183894 1.344386 0.000000 6 1 0 2.045791 -0.432968 0.000000 7 1 0 0.956681 -1.540946 0.879742 8 1 0 0.956681 -1.540946 -0.879742 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3547444 9.4552157 5.3288701 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 121.1008536723 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= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198992/Gau-1556825.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999991 0.000000 -0.000000 -0.004313 Ang= -0.49 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) = -229.170096652 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000035802 -0.000000000 0.000134603 2 6 -0.000330424 -0.000000000 0.000050071 3 8 0.000055090 0.000000000 0.000184073 4 1 -0.000028973 0.000000000 -0.000288809 5 8 0.000253822 0.000000000 -0.000099134 6 1 0.000028501 -0.000000000 -0.000024036 7 1 0.000028894 -0.000000733 0.000021616 8 1 0.000028894 0.000000733 0.000021616 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330424 RMS 0.000117350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000283825 RMS 0.000099066 Search for a local minimum. Step number 5 out of a maximum of 35 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.34D-05 DEPred=-1.33D-05 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 8.61D-03 DXNew= 8.5288D-01 2.5837D-02 Trust test= 1.00D+00 RLast= 8.61D-03 DXMaxT set to 5.07D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00268 0.00369 0.06810 0.07137 Eigenvalues --- 0.15578 0.15949 0.16000 0.17146 0.22701 Eigenvalues --- 0.27419 0.31109 0.34787 0.34813 0.34841 Eigenvalues --- 0.35571 0.46723 0.87702 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-7.20299487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03871 -0.03871 Iteration 1 RMS(Cart)= 0.00070503 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 2.16D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83983 -0.00015 0.00000 -0.00049 -0.00049 2.83935 R2 2.05334 -0.00002 0.00000 -0.00005 -0.00005 2.05329 R3 2.06283 0.00001 0.00000 0.00003 0.00003 2.06286 R4 2.06283 0.00001 0.00000 0.00003 0.00003 2.06286 R5 2.56508 -0.00002 0.00003 0.00012 0.00015 2.56523 R6 2.27536 -0.00027 -0.00010 -0.00023 -0.00033 2.27503 R7 1.83387 -0.00028 0.00005 -0.00060 -0.00056 1.83331 A1 1.91152 0.00007 0.00007 0.00074 0.00081 1.91233 A2 1.91710 -0.00005 -0.00004 -0.00038 -0.00042 1.91668 A3 1.91710 -0.00005 -0.00004 -0.00038 -0.00042 1.91668 A4 1.92171 0.00001 0.00001 0.00015 0.00017 1.92187 A5 1.92171 0.00001 0.00001 0.00015 0.00017 1.92187 A6 1.87445 0.00000 -0.00002 -0.00032 -0.00034 1.87411 A7 1.94976 -0.00016 0.00012 -0.00073 -0.00061 1.94915 A8 2.19905 0.00015 0.00009 0.00064 0.00073 2.19978 A9 2.13437 0.00001 -0.00021 0.00010 -0.00012 2.13426 A10 1.86380 -0.00011 0.00013 -0.00067 -0.00054 1.86327 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D3 -1.02900 0.00002 0.00003 0.00042 0.00045 -1.02854 D4 2.11260 0.00002 0.00003 0.00042 0.00045 2.11305 D5 1.02900 -0.00002 -0.00003 -0.00042 -0.00045 1.02854 D6 -2.11260 -0.00002 -0.00003 -0.00042 -0.00045 -2.11305 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001724 0.001800 YES RMS Displacement 0.000705 0.001200 YES Predicted change in Energy=-3.601310D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5028 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.0866 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3574 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2041 -DE/DX = -0.0003 ! ! R7 R(3,4) 0.9704 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 109.522 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 109.8418 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.8418 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1058 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.1058 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.398 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.7131 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 125.9964 -DE/DX = 0.0001 ! ! A9 A(3,2,5) 122.2906 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.7881 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.9571 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 121.0429 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 58.9571 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -121.0429 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.025000 0.000000 0.079235 2 6 0 -0.015634 0.000000 1.581461 3 8 0 1.231400 -0.000000 2.117550 4 1 0 1.121975 -0.000000 3.081802 5 8 0 -1.008568 0.000000 2.262534 6 1 0 -0.988925 0.000000 -0.311425 7 1 0 0.564323 0.879742 -0.276828 8 1 0 0.564323 -0.879742 -0.276828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502775 0.000000 3 O 2.368572 1.357382 0.000000 4 H 3.196680 1.882864 0.970441 0.000000 5 O 2.415586 1.204068 2.244656 2.282633 0.000000 6 H 1.086581 2.128453 3.290861 3.996234 2.574034 7 H 1.091603 2.136243 2.636662 3.516435 3.113887 8 H 1.091603 2.136243 2.636662 3.516435 3.113887 6 7 8 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.785419 1.759484 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 1.066670 -0.904116 -0.000000 2 6 0 -0.000000 0.154444 -0.000000 3 8 0 -1.244748 -0.386932 0.000000 4 1 0 -1.872338 0.353261 0.000000 5 8 0 0.183894 1.344386 -0.000000 6 1 0 2.045791 -0.432968 -0.000000 7 1 0 0.956681 -1.540946 0.879742 8 1 0 0.956681 -1.540946 -0.879742 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3547444 9.4552157 5.3288701 ********************************************************************** 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 -- -19.18021 -19.12335 -10.31636 -10.19016 -1.12045 Alpha occ. eigenvalues -- -1.03151 -0.77021 -0.62428 -0.50401 -0.49172 Alpha occ. eigenvalues -- -0.48160 -0.42298 -0.41026 -0.40442 -0.33734 Alpha occ. eigenvalues -- -0.29284 Alpha virt. eigenvalues -- -0.00914 -0.00629 0.02094 0.04978 0.05049 Alpha virt. eigenvalues -- 0.05847 0.07750 0.08371 0.11262 0.13677 Alpha virt. eigenvalues -- 0.13902 0.15808 0.17719 0.21190 0.21419 Alpha virt. eigenvalues -- 0.22489 0.23570 0.26412 0.27180 0.29258 Alpha virt. eigenvalues -- 0.29821 0.31572 0.33257 0.40686 0.43389 Alpha virt. eigenvalues -- 0.45025 0.48609 0.51122 0.53451 0.55079 Alpha virt. eigenvalues -- 0.59623 0.61183 0.63887 0.64945 0.67883 Alpha virt. eigenvalues -- 0.75254 0.77715 0.82306 0.92698 0.96685 Alpha virt. eigenvalues -- 0.97829 1.00286 1.01433 1.06766 1.07876 Alpha virt. eigenvalues -- 1.10749 1.13277 1.13857 1.15502 1.25425 Alpha virt. eigenvalues -- 1.30135 1.38171 1.40699 1.43080 1.49947 Alpha virt. eigenvalues -- 1.54352 1.55917 1.65281 1.67174 1.74545 Alpha virt. eigenvalues -- 1.82869 1.89534 1.89673 1.93566 2.03122 Alpha virt. eigenvalues -- 2.09503 2.11575 2.19635 2.21824 2.29154 Alpha virt. eigenvalues -- 2.34793 2.35398 2.42696 2.49591 2.58307 Alpha virt. eigenvalues -- 2.62286 2.65003 2.70078 2.81072 2.82811 Alpha virt. eigenvalues -- 2.89407 3.10475 3.14799 3.28324 3.31252 Alpha virt. eigenvalues -- 3.33388 3.33878 3.44254 3.44723 3.48621 Alpha virt. eigenvalues -- 3.58213 3.67458 3.85812 4.18672 4.24313 Alpha virt. eigenvalues -- 4.35700 4.94622 5.04151 5.18884 5.41375 Alpha virt. eigenvalues -- 5.74266 6.07853 6.74763 6.79579 6.83608 Alpha virt. eigenvalues -- 6.94818 6.97814 7.07385 7.12151 7.20246 Alpha virt. eigenvalues -- 7.26492 7.33992 23.96508 24.03477 49.90813 Alpha virt. eigenvalues -- 49.98614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011903 0.269411 -0.132961 0.018601 -0.033862 0.433556 2 C 0.269411 4.647184 0.333653 -0.030966 0.419305 -0.054979 3 O -0.132961 0.333653 8.015107 0.266387 -0.103636 0.006191 4 H 0.018601 -0.030966 0.266387 0.425197 0.029936 -0.000550 5 O -0.033862 0.419305 -0.103636 0.029936 8.147443 0.000113 6 H 0.433556 -0.054979 0.006191 -0.000550 0.000113 0.516719 7 H 0.400397 -0.034153 0.001393 -0.000333 0.000354 -0.024328 8 H 0.400397 -0.034153 0.001393 -0.000333 0.000354 -0.024328 7 8 1 C 0.400397 0.400397 2 C -0.034153 -0.034153 3 O 0.001393 0.001393 4 H -0.000333 -0.000333 5 O 0.000354 0.000354 6 H -0.024328 -0.024328 7 H 0.537445 -0.026080 8 H -0.026080 0.537445 Mulliken charges: 1 1 C -0.367442 2 C 0.484699 3 O -0.387527 4 H 0.292061 5 O -0.460006 6 H 0.147605 7 H 0.145305 8 H 0.145305 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070774 2 C 0.484699 3 O -0.095466 5 O -0.460006 Electronic spatial extent (au): = 254.2874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2688 Y= -1.7357 Z= -0.0000 Tot= 1.7564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3480 YY= -27.7012 ZZ= -23.4240 XY= -3.8325 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4764 YY= -3.8768 ZZ= 0.4004 XY= -3.8325 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8054 YYY= -4.5547 ZZZ= 0.0000 XYY= -1.2193 XXY= 4.8345 XXZ= -0.0000 XZZ= -0.9652 YZZ= -0.0641 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.2749 YYYY= -146.6581 ZZZZ= -28.5095 XXXY= 4.8069 XXXZ= -0.0000 YYYX= 9.8013 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -49.6482 XXZZ= -30.6768 YYZZ= -26.0639 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 2.8415 N-N= 1.211008536723D+02 E-N=-7.803189132351D+02 KE= 2.283517603345D+02 Symmetry A' KE= 2.179681534154D+02 Symmetry A" KE= 1.038360691915D+01 B after Tr= 0.087474 -0.000000 -0.004324 Rot= 0.999834 0.000000 0.018235 -0.000000 Ang= 2.09 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 O,2,B4,1,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 Variables: B1=1.50277548 B2=1.35738182 B3=0.97044056 B4=1.20406768 B5=1.08658052 B6=1.09160281 B7=1.09160281 A1=111.71306276 A2=106.7881165 A3=125.99637167 A4=109.52202809 A5=109.84175187 A6=109.84175187 D1=180. D2=180. D3=180. D4=-58.95714571 D5=58.95714571 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\24-Dec -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C2H4O2\\0, 1\C,0.024999545,0.,0.0792348794\C,-0.0156336709,0.,1.5814609187\O,1.23 14002644,0.,2.1175502462\H,1.1219750533,0.,3.0818017664\O,-1.008568108 4,0.,2.2625337269\H,-0.9889245505,0.,-0.311425014\H,0.5643226442,0.879 7421893,-0.276828262\H,0.5643226442,-0.8797421893,-0.276828262\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-229.1700967\RMSD=4.075e-09\RMSF=1.17 3e-04\Dipole=0.5699675,0.,-0.3906703\Quadrupole=-3.1613909,0.2976733,2 .8637176,0.,2.5525371,0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. FAULTILY FAULTLESS, ICILY REGULAR, SPLENDIDLY NULL... MAUDE BY TENNYSON Job cpu time: 0 days 0 hours 1 minutes 37.1 seconds. Elapsed time: 0 days 0 hours 1 minutes 37.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 12:54:45 2024. 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-1704971/198992/Gau-1556825.chk" ------ C2H4O2 ------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.024999545,0.,0.0792348794 C,0,-0.0156336709,0.,1.5814609187 O,0,1.2314002644,0.,2.1175502462 H,0,1.1219750533,0.,3.0818017664 O,0,-1.0085681084,0.,2.2625337269 H,0,-0.9889245505,0.,-0.311425014 H,0,0.5643226442,0.8797421893,-0.276828262 H,0,0.5643226442,-0.8797421893,-0.276828262 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5028 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0866 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0916 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0916 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3574 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.2041 calculate D2E/DX2 analytically ! ! R7 R(3,4) 0.9704 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.522 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.8418 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.8418 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.1058 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.1058 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.398 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 111.7131 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 125.9964 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 122.2906 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 106.7881 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -58.9571 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 121.0429 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 58.9571 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -121.0429 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(5,2,3,4) 0.0 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 0.025000 0.000000 0.079235 2 6 0 -0.015634 0.000000 1.581461 3 8 0 1.231400 -0.000000 2.117550 4 1 0 1.121975 -0.000000 3.081802 5 8 0 -1.008568 0.000000 2.262534 6 1 0 -0.988925 0.000000 -0.311425 7 1 0 0.564323 0.879742 -0.276828 8 1 0 0.564323 -0.879742 -0.276828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502775 0.000000 3 O 2.368572 1.357382 0.000000 4 H 3.196680 1.882864 0.970441 0.000000 5 O 2.415586 1.204068 2.244656 2.282633 0.000000 6 H 1.086581 2.128453 3.290861 3.996234 2.574034 7 H 1.091603 2.136243 2.636662 3.516435 3.113887 8 H 1.091603 2.136243 2.636662 3.516435 3.113887 6 7 8 6 H 0.000000 7 H 1.785419 0.000000 8 H 1.785419 1.759484 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 1.066670 -0.904116 -0.000000 2 6 0 -0.000000 0.154444 0.000000 3 8 0 -1.244748 -0.386932 -0.000000 4 1 0 -1.872338 0.353261 -0.000000 5 8 0 0.183894 1.344386 0.000000 6 1 0 2.045791 -0.432968 0.000000 7 1 0 0.956681 -1.540946 0.879742 8 1 0 0.956681 -1.540946 -0.879742 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3547444 9.4552157 5.3288701 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 121.1008536723 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= 1.10D-04 NBF= 92 40 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 92 40 Initial guess from the checkpoint file: "/scratch/webmo-1704971/198992/Gau-1556825.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) = -229.170096652 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0036 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 0.25407780D+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=58325762. 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= 2.76D+01 2.98D+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= 5.12D+00 6.49D-01. 24 vectors produced by pass 2 Test12= 7.73D-15 4.17D-09 XBig12= 1.42D-01 7.78D-02. 24 vectors produced by pass 3 Test12= 7.73D-15 4.17D-09 XBig12= 5.73D-04 3.65D-03. 24 vectors produced by pass 4 Test12= 7.73D-15 4.17D-09 XBig12= 1.42D-06 1.75D-04. 17 vectors produced by pass 5 Test12= 7.73D-15 4.17D-09 XBig12= 2.83D-09 1.02D-05. 6 vectors produced by pass 6 Test12= 7.73D-15 4.17D-09 XBig12= 3.66D-12 3.44D-07. 1 vectors produced by pass 7 Test12= 7.73D-15 4.17D-09 XBig12= 3.34D-15 9.23D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 144 with 24 vectors. Isotropic polarizability for W= 0.000000 32.60 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 -- -19.18021 -19.12335 -10.31636 -10.19016 -1.12045 Alpha occ. eigenvalues -- -1.03151 -0.77021 -0.62428 -0.50401 -0.49172 Alpha occ. eigenvalues -- -0.48160 -0.42298 -0.41026 -0.40442 -0.33734 Alpha occ. eigenvalues -- -0.29284 Alpha virt. eigenvalues -- -0.00914 -0.00629 0.02094 0.04978 0.05049 Alpha virt. eigenvalues -- 0.05847 0.07750 0.08371 0.11262 0.13677 Alpha virt. eigenvalues -- 0.13902 0.15808 0.17719 0.21190 0.21419 Alpha virt. eigenvalues -- 0.22489 0.23570 0.26412 0.27180 0.29258 Alpha virt. eigenvalues -- 0.29821 0.31572 0.33257 0.40686 0.43389 Alpha virt. eigenvalues -- 0.45025 0.48609 0.51122 0.53451 0.55079 Alpha virt. eigenvalues -- 0.59623 0.61183 0.63887 0.64945 0.67883 Alpha virt. eigenvalues -- 0.75254 0.77715 0.82306 0.92698 0.96685 Alpha virt. eigenvalues -- 0.97829 1.00286 1.01433 1.06766 1.07876 Alpha virt. eigenvalues -- 1.10749 1.13277 1.13857 1.15502 1.25425 Alpha virt. eigenvalues -- 1.30135 1.38171 1.40699 1.43080 1.49947 Alpha virt. eigenvalues -- 1.54352 1.55917 1.65281 1.67174 1.74545 Alpha virt. eigenvalues -- 1.82869 1.89534 1.89673 1.93566 2.03122 Alpha virt. eigenvalues -- 2.09503 2.11575 2.19635 2.21824 2.29154 Alpha virt. eigenvalues -- 2.34793 2.35398 2.42696 2.49591 2.58307 Alpha virt. eigenvalues -- 2.62286 2.65003 2.70078 2.81072 2.82811 Alpha virt. eigenvalues -- 2.89407 3.10475 3.14799 3.28324 3.31252 Alpha virt. eigenvalues -- 3.33388 3.33878 3.44254 3.44723 3.48621 Alpha virt. eigenvalues -- 3.58213 3.67458 3.85812 4.18672 4.24313 Alpha virt. eigenvalues -- 4.35700 4.94622 5.04151 5.18884 5.41375 Alpha virt. eigenvalues -- 5.74266 6.07853 6.74763 6.79579 6.83608 Alpha virt. eigenvalues -- 6.94818 6.97815 7.07385 7.12151 7.20246 Alpha virt. eigenvalues -- 7.26492 7.33992 23.96508 24.03477 49.90813 Alpha virt. eigenvalues -- 49.98614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.011903 0.269411 -0.132961 0.018601 -0.033862 0.433556 2 C 0.269411 4.647184 0.333653 -0.030966 0.419305 -0.054979 3 O -0.132961 0.333653 8.015107 0.266387 -0.103636 0.006191 4 H 0.018601 -0.030966 0.266387 0.425197 0.029936 -0.000550 5 O -0.033862 0.419305 -0.103636 0.029936 8.147443 0.000113 6 H 0.433556 -0.054979 0.006191 -0.000550 0.000113 0.516719 7 H 0.400397 -0.034153 0.001393 -0.000333 0.000354 -0.024328 8 H 0.400397 -0.034153 0.001393 -0.000333 0.000354 -0.024328 7 8 1 C 0.400397 0.400397 2 C -0.034153 -0.034153 3 O 0.001393 0.001393 4 H -0.000333 -0.000333 5 O 0.000354 0.000354 6 H -0.024328 -0.024328 7 H 0.537445 -0.026080 8 H -0.026080 0.537445 Mulliken charges: 1 1 C -0.367441 2 C 0.484699 3 O -0.387527 4 H 0.292061 5 O -0.460006 6 H 0.147605 7 H 0.145305 8 H 0.145305 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.070774 2 C 0.484699 3 O -0.095466 5 O -0.460006 APT charges: 1 1 C -0.067504 2 C 1.164387 3 O -0.714489 4 H 0.283362 5 O -0.757608 6 H 0.029474 7 H 0.031189 8 H 0.031189 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.024347 2 C 1.164387 3 O -0.431127 5 O -0.757608 Electronic spatial extent (au): = 254.2874 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2688 Y= -1.7357 Z= 0.0000 Tot= 1.7564 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.3480 YY= -27.7012 ZZ= -23.4240 XY= -3.8325 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.4764 YY= -3.8768 ZZ= 0.4004 XY= -3.8325 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -10.8054 YYY= -4.5547 ZZZ= -0.0000 XYY= -1.2193 XXY= 4.8345 XXZ= 0.0000 XZZ= -0.9652 YZZ= -0.0641 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -123.2750 YYYY= -146.6581 ZZZZ= -28.5095 XXXY= 4.8069 XXXZ= 0.0000 YYYX= 9.8013 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -49.6482 XXZZ= -30.6768 YYZZ= -26.0639 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.8415 N-N= 1.211008536723D+02 E-N=-7.803189098574D+02 KE= 2.283517590681D+02 Symmetry A' KE= 2.179681525008D+02 Symmetry A" KE= 1.038360656735D+01 Exact polarizability: 35.755 -0.619 37.338 0.000 -0.000 24.703 Approx polarizability: 45.511 3.294 54.302 -0.000 -0.000 34.288 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 --- 0.0006 0.0011 0.0011 7.9539 11.2347 13.3408 Low frequencies --- 73.4059 424.2076 546.0861 Diagonal vibrational polarizability: 10.2720982 4.0778557 9.5084494 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 -- 73.4029 424.2075 546.0856 Red. masses -- 1.0847 2.9022 1.5082 Frc consts -- 0.0034 0.3077 0.2650 IR Inten -- 0.1577 4.8625 29.5535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.16 -0.11 -0.00 0.00 0.00 0.01 2 6 -0.00 -0.00 0.01 0.08 0.13 -0.00 -0.00 -0.00 -0.20 3 8 -0.00 0.00 0.05 0.19 -0.11 0.00 -0.00 0.00 0.01 4 1 -0.00 0.00 -0.01 -0.02 -0.30 0.00 0.00 0.00 0.78 5 8 0.00 -0.00 -0.05 -0.07 0.16 0.00 -0.00 -0.00 0.05 6 1 -0.00 0.00 0.53 0.05 -0.56 0.00 0.00 0.00 0.25 7 1 -0.32 -0.39 -0.32 -0.47 -0.07 -0.01 -0.28 0.21 0.13 8 1 0.32 0.39 -0.32 -0.47 -0.07 0.01 0.28 -0.21 0.13 4 5 6 A' A" A' Frequencies -- 584.5877 666.6522 856.8965 Red. masses -- 4.3064 1.5451 3.9842 Frc consts -- 0.8671 0.4046 1.7236 IR Inten -- 36.3839 94.9493 4.5494 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 0.21 0.00 -0.00 -0.00 0.04 -0.24 0.22 -0.00 2 6 -0.11 0.07 -0.00 0.00 0.00 0.16 0.03 -0.16 0.00 3 8 -0.05 -0.22 -0.00 0.00 -0.00 -0.11 0.23 0.09 -0.00 4 1 -0.43 -0.55 0.00 0.00 -0.00 0.88 0.50 0.31 0.00 5 8 0.32 -0.00 0.00 -0.00 0.00 -0.07 -0.06 -0.19 -0.00 6 1 -0.23 0.33 -0.00 0.00 -0.00 -0.13 -0.30 0.32 -0.00 7 1 -0.11 0.20 -0.00 0.19 -0.19 -0.09 -0.26 0.22 -0.00 8 1 -0.11 0.20 0.00 -0.19 0.19 -0.09 -0.26 0.22 0.00 7 8 9 A' A" A' Frequencies -- 998.4877 1070.5685 1205.3939 Red. masses -- 1.6420 1.8068 2.0226 Frc consts -- 0.9645 1.2201 1.7315 IR Inten -- 77.4355 7.6541 224.0742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.14 0.00 -0.00 -0.00 -0.17 -0.10 -0.04 0.00 2 6 -0.09 0.02 -0.00 -0.00 0.00 0.20 0.18 -0.00 -0.00 3 8 0.11 0.04 0.00 0.00 0.00 -0.03 -0.11 -0.12 0.00 4 1 -0.16 -0.19 -0.00 -0.00 -0.00 0.01 0.61 0.52 0.00 5 8 -0.00 0.04 0.00 0.00 0.00 -0.04 0.00 0.09 0.00 6 1 -0.39 0.51 -0.00 -0.00 0.00 0.37 -0.28 0.35 -0.00 7 1 0.46 -0.12 0.07 -0.38 0.48 0.16 0.16 0.05 0.09 8 1 0.46 -0.12 -0.07 0.38 -0.48 0.16 0.16 0.05 -0.09 10 11 12 A' A' A' Frequencies -- 1339.6223 1409.3696 1472.3160 Red. masses -- 1.7777 1.4746 1.0514 Frc consts -- 1.8797 1.7257 1.3429 IR Inten -- 30.3074 46.7906 17.3035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.00 -0.12 0.11 -0.00 -0.04 -0.02 0.00 2 6 0.23 -0.01 -0.00 0.11 0.00 0.00 -0.03 0.01 0.00 3 8 -0.05 0.06 0.00 -0.03 0.02 -0.00 0.00 -0.00 -0.00 4 1 -0.61 -0.45 0.00 -0.19 -0.14 0.00 0.03 0.02 -0.00 5 8 -0.05 -0.05 -0.00 -0.02 -0.02 0.00 0.00 -0.02 -0.00 6 1 -0.19 0.34 -0.00 0.15 -0.44 0.00 0.17 -0.43 -0.00 7 1 -0.14 0.23 0.17 0.45 -0.31 -0.22 0.26 0.44 0.36 8 1 -0.14 0.23 -0.17 0.45 -0.31 0.22 0.26 0.44 -0.36 13 14 15 A" A' A' Frequencies -- 1478.0988 1809.3866 3050.7972 Red. masses -- 1.0449 8.9746 1.0367 Frc consts -- 1.3451 17.3113 5.6850 IR Inten -- 9.3252 353.8494 1.6365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.02 -0.06 -0.00 -0.02 0.05 -0.00 2 6 -0.00 0.00 -0.03 0.03 0.68 0.00 0.00 0.00 -0.00 3 8 0.00 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 0.00 -0.00 4 1 0.00 0.00 0.01 0.38 0.30 -0.00 0.00 -0.00 0.00 5 8 0.00 -0.00 0.00 -0.05 -0.42 -0.00 -0.00 -0.00 -0.00 6 1 0.00 -0.00 0.72 -0.09 0.22 -0.00 0.36 0.18 -0.00 7 1 0.48 0.04 0.05 0.03 -0.14 -0.07 -0.07 -0.37 0.52 8 1 -0.48 -0.04 0.05 0.03 -0.14 0.07 -0.07 -0.37 -0.52 16 17 18 A" A' A' Frequencies -- 3107.9386 3157.7561 3747.3274 Red. masses -- 1.0996 1.1028 1.0642 Frc consts -- 6.2582 6.4791 8.8045 IR Inten -- 3.4834 4.4158 63.6821 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.09 -0.07 -0.06 -0.00 -0.00 0.00 0.00 2 6 -0.00 0.00 -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 0.04 -0.05 -0.00 4 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.66 0.74 -0.00 5 8 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.00 -0.00 -0.02 0.82 0.40 -0.00 -0.00 -0.00 0.00 7 1 -0.07 -0.42 0.56 0.02 0.15 -0.23 -0.00 -0.00 0.00 8 1 0.07 0.42 0.56 0.02 0.15 0.23 -0.00 -0.00 -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 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 -- 158.941597 190.872558 338.672398 X 0.788088 0.615563 0.000000 Y -0.615563 0.788088 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.54494 0.45378 0.25575 Rotational constants (GHZ): 11.35474 9.45522 5.32887 Zero-point vibrational energy 161489.3 (Joules/Mol) 38.59686 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.61 610.34 785.70 841.09 959.16 (Kelvin) 1232.88 1436.60 1540.31 1734.29 1927.42 2027.77 2118.33 2126.65 2603.30 4389.42 4471.63 4543.31 5391.57 Zero-point correction= 0.061508 (Hartree/Particle) Thermal correction to Energy= 0.066075 Thermal correction to Enthalpy= 0.067020 Thermal correction to Gibbs Free Energy= 0.034332 Sum of electronic and zero-point Energies= -229.108589 Sum of electronic and thermal Energies= -229.104021 Sum of electronic and thermal Enthalpies= -229.103077 Sum of electronic and thermal Free Energies= -229.135765 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 41.463 14.321 68.797 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.845 Vibrational 39.685 8.360 6.755 Vibration 1 0.599 1.967 4.060 Vibration 2 0.786 1.418 0.878 Vibration 3 0.901 1.148 0.552 Vibration 4 0.942 1.065 0.477 Q Log10(Q) Ln(Q) Total Bot 0.161560D-15 -15.791665 -36.361652 Total V=0 0.316250D+13 12.500030 28.782383 Vib (Bot) 0.243612D-27 -27.613301 -63.581976 Vib (Bot) 1 0.280841D+01 0.448460 1.032618 Vib (Bot) 2 0.412588D+00 -0.384483 -0.885306 Vib (Bot) 3 0.288455D+00 -0.539921 -1.243215 Vib (Bot) 4 0.259467D+00 -0.585918 -1.349126 Vib (V=0) 0.476863D+01 0.678394 1.562060 Vib (V=0) 1 0.335257D+01 0.525378 1.209727 Vib (V=0) 2 0.114825D+01 0.060037 0.138240 Vib (V=0) 3 0.107724D+01 0.032313 0.074403 Vib (V=0) 4 0.106331D+01 0.026662 0.061391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.362849D+05 4.559726 10.499157 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000035796 0.000000000 0.000134600 2 6 -0.000330337 -0.000000000 0.000050030 3 8 0.000055052 -0.000000000 0.000184082 4 1 -0.000028978 -0.000000000 -0.000288823 5 8 0.000253791 0.000000000 -0.000099112 6 1 0.000028508 0.000000000 -0.000024033 7 1 0.000028880 -0.000000756 0.000021628 8 1 0.000028880 0.000000756 0.000021628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000330337 RMS 0.000117336 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000283838 RMS 0.000099063 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 --- 0.00036 0.02017 0.04658 0.05522 0.05547 Eigenvalues --- 0.12411 0.13131 0.13922 0.15350 0.20465 Eigenvalues --- 0.25264 0.33534 0.33670 0.34375 0.35114 Eigenvalues --- 0.38702 0.51064 0.86778 Angle between quadratic step and forces= 43.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00083532 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 1.28D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83983 -0.00015 0.00000 -0.00052 -0.00052 2.83931 R2 2.05334 -0.00002 0.00000 -0.00007 -0.00007 2.05327 R3 2.06283 0.00001 0.00000 0.00004 0.00004 2.06287 R4 2.06283 0.00001 0.00000 0.00004 0.00004 2.06287 R5 2.56508 -0.00002 0.00000 0.00032 0.00032 2.56540 R6 2.27536 -0.00027 0.00000 -0.00038 -0.00038 2.27498 R7 1.83387 -0.00028 0.00000 -0.00055 -0.00055 1.83332 A1 1.91152 0.00007 0.00000 0.00093 0.00093 1.91245 A2 1.91710 -0.00005 0.00000 -0.00046 -0.00046 1.91664 A3 1.91710 -0.00005 0.00000 -0.00046 -0.00046 1.91664 A4 1.92171 0.00001 0.00000 0.00015 0.00015 1.92186 A5 1.92171 0.00001 0.00000 0.00015 0.00015 1.92186 A6 1.87445 0.00000 0.00000 -0.00034 -0.00034 1.87411 A7 1.94976 -0.00015 0.00000 -0.00084 -0.00084 1.94892 A8 2.19905 0.00015 0.00000 0.00094 0.00094 2.19999 A9 2.13437 0.00001 0.00000 -0.00010 -0.00010 2.13427 A10 1.86380 -0.00011 0.00000 -0.00054 -0.00054 1.86327 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02900 0.00002 0.00000 0.00048 0.00048 -1.02851 D4 2.11260 0.00002 0.00000 0.00048 0.00048 2.11308 D5 1.02900 -0.00002 0.00000 -0.00048 -0.00048 1.02851 D6 -2.11260 -0.00002 0.00000 -0.00048 -0.00048 -2.11308 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000284 0.000450 YES RMS Force 0.000099 0.000300 YES Maximum Displacement 0.001923 0.001800 NO RMS Displacement 0.000835 0.001200 YES Predicted change in Energy=-4.071479D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5025 -DE/DX = -0.0002 ! ! R2 R(1,6) 1.0865 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0916 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0916 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3575 -DE/DX = 0.0 ! ! R6 R(2,5) 1.2039 -DE/DX = -0.0003 ! ! R7 R(3,4) 0.9702 -DE/DX = -0.0003 ! ! A1 A(2,1,6) 109.5751 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 109.8155 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.8155 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1143 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.1143 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.3785 -DE/DX = 0.0 ! ! A7 A(1,2,3) 111.6651 -DE/DX = -0.0002 ! ! A8 A(1,2,5) 126.0501 -DE/DX = 0.0001 ! ! A9 A(3,2,5) 122.2847 -DE/DX = 0.0 ! ! A10 A(2,3,4) 106.7574 -DE/DX = -0.0001 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,5) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -58.9295 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 121.0705 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 58.9295 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -121.0705 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,4) 0.0 -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 0.691004D+00 0.175636D+01 0.585858D+01 x 0.569968D+00 0.144871D+01 0.483239D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.390671D+00 -0.992985D+00 -0.331224D+01 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 0.325986D+02 0.483061D+01 0.537478D+01 aniso 0.119706D+02 0.177386D+01 0.197369D+01 xx 0.359773D+02 0.533128D+01 0.593185D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.247030D+02 0.366061D+01 0.407298D+01 zx -0.828478D+00 -0.122768D+00 -0.136598D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.371155D+02 0.549995D+01 0.611951D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.15021432 -0.00000000 -0.04568621 6 2.44835465 0.00000000 -1.71398133 8 4.61628396 0.00000000 -0.34295349 1 6.00237524 0.00000000 -1.54371104 8 2.44911907 -0.00000000 -3.98933934 1 -1.54197937 -0.00000000 -1.20873563 1 0.17141693 -1.66247180 1.17538176 1 0.17141693 1.66247180 1.17538176 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.691004D+00 0.175636D+01 0.585858D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.691004D+00 0.175636D+01 0.585858D+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 0.325986D+02 0.483061D+01 0.537478D+01 aniso 0.119706D+02 0.177386D+01 0.197369D+01 xx 0.359790D+02 0.533153D+01 0.593213D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.247030D+02 0.366061D+01 0.407298D+01 zx -0.829626D+00 -0.122938D+00 -0.136787D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.371138D+02 0.549970D+01 0.611924D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H4O2\BESSELMAN\24-Dec -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H4O2\\0,1\C,0.024999545,0.,0.0792348794\C,-0.015633670 9,0.,1.5814609187\O,1.2314002644,0.,2.1175502462\H,1.1219750533,0.,3.0 818017664\O,-1.0085681084,0.,2.2625337269\H,-0.9889245505,0.,-0.311425 014\H,0.5643226442,0.8797421893,-0.276828262\H,0.5643226442,-0.8797421 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0.00002403,-0.00002888,0.00000076,-0.00002163,-0.00002888,-0.00000076, -0.00002163\\\@ The archive entry for this job was punched. I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 56.4 seconds. Elapsed time: 0 days 0 hours 1 minutes 56.7 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Dec 24 12:56:42 2024.