Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/508360/Gau-25122.inp" -scrdir="/scratch/webmo-13362/508360/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 25123. 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 23-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//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 ozonolysis of trans 2-butene zwitterion intermediate ----------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 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 1.275 B3 1.46 B4 1.09 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) 1.275 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(3,4) 1.46 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 1.104182 0.000000 2.177500 4 8 0 1.104182 0.000000 3.637500 5 1 0 -0.943968 0.000000 2.085000 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 2.441460 1.275000 0.000000 4 O 3.801398 2.370385 1.460000 0.000000 5 H 2.288733 1.090000 2.050238 2.570054 0.000000 6 H 1.090000 2.163046 3.316714 4.533368 2.449763 7 H 1.090000 2.163046 2.756160 4.140924 2.985227 8 H 1.090000 2.163046 2.756160 4.140924 2.985227 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 -0.522592 1.773594 0.000000 2 6 0 -0.522592 0.233594 0.000000 3 8 0 0.581590 -0.403906 0.000000 4 8 0 0.581590 -1.863906 0.000000 5 1 0 -1.466560 -0.311406 0.000000 6 1 0 -1.550254 2.136927 0.000000 7 1 0 -0.008761 2.136927 0.889981 8 1 0 -0.008761 2.136927 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 48.6942739 4.0590798 3.8376019 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 113.2344469747 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= 68 RedAO= T EigKep= 6.28D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=13479435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.896357042 A.U. after 16 cycles NFock= 16 Conv=0.26D-08 -V/T= 2.0098 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.28701 -19.13103 -10.31171 -10.23313 -1.14457 Alpha occ. eigenvalues -- -0.86960 -0.76886 -0.62726 -0.52442 -0.49001 Alpha occ. eigenvalues -- -0.48520 -0.43723 -0.43138 -0.37401 -0.22590 Alpha occ. eigenvalues -- -0.22484 Alpha virt. eigenvalues -- -0.08288 0.03247 0.09336 0.10304 0.14652 Alpha virt. eigenvalues -- 0.15216 0.20415 0.24338 0.49788 0.49955 Alpha virt. eigenvalues -- 0.52650 0.57419 0.57995 0.67983 0.72606 Alpha virt. eigenvalues -- 0.81871 0.83407 0.83490 0.86366 0.90988 Alpha virt. eigenvalues -- 0.91337 0.91460 1.01763 1.02684 1.13031 Alpha virt. eigenvalues -- 1.24802 1.32536 1.36397 1.39921 1.44873 Alpha virt. eigenvalues -- 1.60217 1.63866 1.77197 1.86452 1.87855 Alpha virt. eigenvalues -- 1.87909 1.91975 2.00922 2.12012 2.16986 Alpha virt. eigenvalues -- 2.19863 2.24599 2.36678 2.43017 2.50102 Alpha virt. eigenvalues -- 2.77367 2.87834 3.10005 3.43082 3.83665 Alpha virt. eigenvalues -- 4.03854 4.30190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.164327 0.332315 -0.039997 0.002554 -0.050726 0.367299 2 C 0.332315 4.850851 0.379651 -0.035628 0.347085 -0.022657 3 O -0.039997 0.379651 7.739579 0.074018 -0.031262 0.002116 4 O 0.002554 -0.035628 0.074018 8.307839 0.008785 -0.000032 5 H -0.050726 0.347085 -0.031262 0.008785 0.529890 -0.000382 6 H 0.367299 -0.022657 0.002116 -0.000032 -0.000382 0.518724 7 H 0.366882 -0.027542 -0.001094 0.000039 0.002923 -0.024402 8 H 0.366882 -0.027542 -0.001094 0.000039 0.002923 -0.024402 7 8 1 C 0.366882 0.366882 2 C -0.027542 -0.027542 3 O -0.001094 -0.001094 4 O 0.000039 0.000039 5 H 0.002923 0.002923 6 H -0.024402 -0.024402 7 H 0.499543 -0.021901 8 H -0.021901 0.499543 Mulliken charges: 1 1 C -0.509537 2 C 0.203468 3 O -0.121918 4 O -0.357613 5 H 0.190764 6 H 0.183735 7 H 0.205551 8 H 0.205551 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.085300 2 C 0.394231 3 O -0.121918 4 O -0.357613 Electronic spatial extent (au): = 328.2572 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.6004 Y= 4.5751 Z= 0.0000 Tot= 5.2625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.7714 YY= -26.3330 ZZ= -22.9340 XY= 1.5639 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2414 YY= -2.3202 ZZ= 1.0788 XY= 1.5639 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8892 YYY= 7.6007 ZZZ= 0.0000 XYY= -3.0154 XXY= 0.4069 XXZ= 0.0000 XZZ= 1.7200 YZZ= -0.5168 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -72.2575 YYYY= -298.1573 ZZZZ= -25.4283 XXXY= 43.1826 XXXZ= -0.0000 YYYX= 46.3231 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -62.3820 XXZZ= -17.7747 YYZZ= -51.7234 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 15.8155 N-N= 1.132344469747D+02 E-N=-7.627536438852D+02 KE= 2.266742272680D+02 Symmetry A' KE= 2.161925870325D+02 Symmetry A" KE= 1.048164023548D+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 0.002200867 0.000000000 0.029140397 2 6 0.013010702 0.000000000 -0.008643770 3 8 -0.016996948 -0.000000000 0.022025238 4 8 -0.005853320 -0.000000000 -0.042642729 5 1 0.003587183 -0.000000000 0.006237270 6 1 -0.001134842 -0.000000000 0.000301622 7 1 0.002593179 0.001708373 -0.003209014 8 1 0.002593179 -0.001708373 -0.003209014 ------------------------------------------------------------------- Cartesian Forces: Max 0.042642729 RMS 0.012612333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042642621 RMS 0.012182056 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 0.01014 0.03345 0.07243 0.07243 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.25000 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.36964 0.74643 RFO step: Lambda=-9.80715585D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05584844 RMS(Int)= 0.00091765 Iteration 2 RMS(Cart)= 0.00086587 RMS(Int)= 0.00002507 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00002506 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002506 ClnCor: largest displacement from symmetrization is 2.12D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.02302 0.00000 -0.07805 -0.07805 2.83213 R2 2.05980 0.00097 0.00000 0.00271 0.00271 2.06251 R3 2.05980 0.00369 0.00000 0.01030 0.01030 2.07010 R4 2.05980 0.00369 0.00000 0.01030 0.01030 2.07010 R5 2.40940 -0.03010 0.00000 -0.03980 -0.03980 2.36960 R6 2.05980 0.00001 0.00000 0.00003 0.00003 2.05984 R7 2.75900 -0.04264 0.00000 -0.11238 -0.11238 2.64662 A1 1.91063 -0.00167 0.00000 -0.00886 -0.00883 1.90180 A2 1.91063 0.00266 0.00000 0.01516 0.01513 1.92576 A3 1.91063 0.00266 0.00000 0.01516 0.01513 1.92576 A4 1.91063 -0.00030 0.00000 -0.00082 -0.00080 1.90984 A5 1.91063 -0.00030 0.00000 -0.00082 -0.00080 1.90984 A6 1.91063 -0.00304 0.00000 -0.01981 -0.01989 1.89074 A7 2.09440 -0.00450 0.00000 -0.01959 -0.01959 2.07481 A8 2.09440 0.00966 0.00000 0.05343 0.05343 2.14783 A9 2.09440 -0.00516 0.00000 -0.03385 -0.03385 2.06055 A10 2.09440 -0.01615 0.00000 -0.06216 -0.06216 2.03223 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 0.00023 0.00000 0.00285 0.00281 -1.04439 D4 2.09440 0.00023 0.00000 0.00285 0.00281 2.09721 D5 1.04720 -0.00023 0.00000 -0.00285 -0.00281 1.04439 D6 -2.09440 -0.00023 0.00000 -0.00285 -0.00281 -2.09721 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 0.042643 0.000450 NO RMS Force 0.012182 0.000300 NO Maximum Displacement 0.184145 0.001800 NO RMS Displacement 0.055718 0.001200 NO Predicted change in Energy=-5.049325D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008892 0.000000 0.032736 2 6 0 0.003406 0.000000 1.531425 3 8 0 1.099196 0.000000 2.141021 4 8 0 1.034465 0.000000 3.540055 5 1 0 -0.912294 0.000000 2.122723 6 1 0 -1.021989 0.000000 -0.325748 7 1 0 0.526360 0.888098 -0.346106 8 1 0 0.526360 -0.888098 -0.346106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498699 0.000000 3 O 2.373526 1.253939 0.000000 4 O 3.654187 2.257804 1.400531 0.000000 5 H 2.283994 1.090018 2.011573 2.408048 0.000000 6 H 1.091433 2.121444 3.253363 4.378748 2.450928 7 H 1.095451 2.141803 2.702343 4.018599 2.992250 8 H 1.095451 2.141803 2.702343 4.018599 2.992250 6 7 8 6 H 0.000000 7 H 1.785082 0.000000 8 H 1.785082 1.776196 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 1.379360 1.135353 -0.000000 2 6 0 0.000000 0.549296 -0.000000 3 8 0 -0.127987 -0.698095 0.000000 4 8 0 -1.439138 -1.190405 0.000000 5 1 0 -0.904526 1.157549 -0.000000 6 1 0 1.302194 2.224054 -0.000000 7 1 0 1.931586 0.809253 0.888098 8 1 0 1.931586 0.809253 -0.888098 --------------------------------------------------------------------- Rotational constants (GHZ): 48.1939370 4.3767738 4.1162960 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.3538737690 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= 68 RedAO= T EigKep= 5.44D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/508360/Gau-25123.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.833481 -0.000000 -0.000000 0.552547 Ang= 67.08 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=13479435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.902140575 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0088 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 -0.000836248 0.000000000 0.007763866 2 6 -0.007417187 0.000000000 -0.014714169 3 8 0.000824620 0.000000000 0.026010476 4 8 0.004400498 0.000000000 -0.015531077 5 1 0.002253868 0.000000000 0.002394213 6 1 0.000300135 -0.000000000 -0.002089336 7 1 0.000237157 -0.000044062 -0.001916987 8 1 0.000237157 0.000044062 -0.001916987 ------------------------------------------------------------------- Cartesian Forces: Max 0.026010476 RMS 0.007340060 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015717693 RMS 0.004424388 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= -5.78D-03 DEPred=-5.05D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 5.0454D-01 5.1733D-01 Trust test= 1.15D+00 RLast= 1.72D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00955 0.03345 0.07098 0.07215 Eigenvalues --- 0.14085 0.16000 0.16000 0.16136 0.22123 Eigenvalues --- 0.24272 0.30201 0.31703 0.34813 0.34813 Eigenvalues --- 0.34825 0.34882 0.85123 RFO step: Lambda=-1.64586060D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.12119. Iteration 1 RMS(Cart)= 0.01602355 RMS(Int)= 0.00023099 Iteration 2 RMS(Cart)= 0.00033544 RMS(Int)= 0.00005190 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005190 ClnCor: largest displacement from symmetrization is 1.19D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83213 -0.00184 -0.00946 -0.00880 -0.01826 2.81387 R2 2.06251 0.00040 0.00033 0.00136 0.00169 2.06420 R3 2.07010 0.00074 0.00125 0.00264 0.00388 2.07399 R4 2.07010 0.00074 0.00125 0.00264 0.00388 2.07399 R5 2.36960 0.00966 -0.00482 0.01292 0.00809 2.37769 R6 2.05984 -0.00059 0.00000 -0.00190 -0.00190 2.05794 R7 2.64662 -0.01572 -0.01362 -0.05050 -0.06412 2.58250 A1 1.90180 0.00234 -0.00107 0.01708 0.01588 1.91768 A2 1.92576 0.00169 0.00183 0.01124 0.01298 1.93874 A3 1.92576 0.00169 0.00183 0.01124 0.01298 1.93874 A4 1.90984 -0.00189 -0.00010 -0.01229 -0.01250 1.89733 A5 1.90984 -0.00189 -0.00010 -0.01229 -0.01250 1.89733 A6 1.89074 -0.00201 -0.00241 -0.01557 -0.01804 1.87270 A7 2.07481 0.00175 -0.00237 0.00859 0.00621 2.08102 A8 2.14783 0.00246 0.00648 0.01869 0.02516 2.17299 A9 2.06055 -0.00420 -0.00410 -0.02727 -0.03138 2.02917 A10 2.03223 0.00973 -0.00753 0.04230 0.03476 2.06699 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 -1.04439 0.00017 0.00034 0.00250 0.00286 -1.04152 D4 2.09721 0.00017 0.00034 0.00250 0.00286 2.10007 D5 1.04439 -0.00017 -0.00034 -0.00250 -0.00286 1.04152 D6 -2.09721 -0.00017 -0.00034 -0.00250 -0.00286 -2.10007 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 0.015718 0.000450 NO RMS Force 0.004424 0.000300 NO Maximum Displacement 0.033229 0.001800 NO RMS Displacement 0.015943 0.001200 NO Predicted change in Energy=-9.577699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007996 0.000000 0.041144 2 6 0 -0.007930 0.000000 1.530095 3 8 0 1.083401 -0.000000 2.156287 4 8 0 1.049617 -0.000000 3.522471 5 1 0 -0.911927 0.000000 2.137333 6 1 0 -1.015236 0.000000 -0.341181 7 1 0 0.529238 0.883931 -0.348075 8 1 0 0.529238 -0.883931 -0.348075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489036 0.000000 3 O 2.372830 1.258221 0.000000 4 O 3.633815 2.255653 1.366602 0.000000 5 H 2.289163 1.089013 1.995418 2.401304 0.000000 6 H 1.092326 2.125168 3.262150 4.380802 2.480666 7 H 1.097506 2.144156 2.712980 4.004155 3.005919 8 H 1.097506 2.144156 2.712980 4.004155 3.005919 6 7 8 6 H 0.000000 7 H 1.779546 0.000000 8 H 1.779546 1.767863 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 1.376458 1.126562 0.000000 2 6 0 0.000000 0.558591 0.000000 3 8 0 -0.149223 -0.690750 -0.000000 4 8 0 -1.419691 -1.194248 -0.000000 5 1 0 -0.912554 1.152893 0.000000 6 1 0 1.327906 2.217809 0.000000 7 1 0 1.938604 0.799184 0.883931 8 1 0 1.938604 0.799184 -0.883931 --------------------------------------------------------------------- Rotational constants (GHZ): 49.3111425 4.4053139 4.1485956 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 117.0134500331 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= 68 RedAO= T EigKep= 5.40D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/508360/Gau-25123.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000368 Ang= 0.04 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=13479435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.903251038 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 2.0087 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 0.000706779 -0.000000000 -0.000501754 2 6 -0.007629942 -0.000000000 -0.004337500 3 8 0.006402662 0.000000000 0.007931263 4 8 0.001148887 -0.000000000 -0.002655124 5 1 -0.000349345 0.000000000 0.000196067 6 1 0.000161232 0.000000000 -0.000152364 7 1 -0.000220136 -0.000136862 -0.000240294 8 1 -0.000220136 0.000136862 -0.000240294 ------------------------------------------------------------------- Cartesian Forces: Max 0.007931263 RMS 0.002817426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009175613 RMS 0.002016786 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= -1.11D-03 DEPred=-9.58D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 9.31D-02 DXNew= 8.4853D-01 2.7936D-01 Trust test= 1.16D+00 RLast= 9.31D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00920 0.03345 0.06978 0.07034 Eigenvalues --- 0.14296 0.16000 0.16065 0.16119 0.21582 Eigenvalues --- 0.23303 0.29586 0.31196 0.34813 0.34813 Eigenvalues --- 0.34859 0.34878 0.86458 RFO step: Lambda=-1.23891459D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.19927. Iteration 1 RMS(Cart)= 0.00633803 RMS(Int)= 0.00002723 Iteration 2 RMS(Cart)= 0.00003450 RMS(Int)= 0.00001139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001139 ClnCor: largest displacement from symmetrization is 2.71D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81387 0.00114 -0.00364 0.00380 0.00016 2.81403 R2 2.06420 -0.00010 0.00034 -0.00048 -0.00014 2.06405 R3 2.07399 -0.00013 0.00077 -0.00057 0.00020 2.07419 R4 2.07399 -0.00013 0.00077 -0.00057 0.00020 2.07419 R5 2.37769 0.00918 0.00161 0.01054 0.01215 2.38984 R6 2.05794 0.00040 -0.00038 0.00166 0.00128 2.05922 R7 2.58250 -0.00268 -0.01278 -0.00288 -0.01566 2.56685 A1 1.91768 0.00009 0.00316 -0.00349 -0.00034 1.91734 A2 1.93874 0.00036 0.00259 0.00112 0.00368 1.94242 A3 1.93874 0.00036 0.00259 0.00112 0.00368 1.94242 A4 1.89733 -0.00030 -0.00249 -0.00037 -0.00289 1.89445 A5 1.89733 -0.00030 -0.00249 -0.00037 -0.00289 1.89445 A6 1.87270 -0.00023 -0.00360 0.00207 -0.00155 1.87115 A7 2.08102 -0.00055 0.00124 -0.00501 -0.00378 2.07725 A8 2.17299 0.00024 0.00501 -0.00103 0.00398 2.17697 A9 2.02917 0.00031 -0.00625 0.00605 -0.00020 2.02897 A10 2.06699 0.00280 0.00693 0.00318 0.01011 2.07711 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 -1.04152 -0.00009 0.00057 -0.00204 -0.00147 -1.04299 D4 2.10007 -0.00009 0.00057 -0.00204 -0.00147 2.09860 D5 1.04152 0.00009 -0.00057 0.00204 0.00147 1.04299 D6 -2.10007 0.00009 -0.00057 0.00204 0.00147 -2.09860 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 0.009176 0.000450 NO RMS Force 0.002017 0.000300 NO Maximum Displacement 0.020145 0.001800 NO RMS Displacement 0.006322 0.001200 NO Predicted change in Energy=-9.884930D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008842 0.000000 0.041993 2 6 0 -0.014453 0.000000 1.530932 3 8 0 1.081717 -0.000000 2.161610 4 8 0 1.060277 -0.000000 3.519757 5 1 0 -0.919600 0.000000 2.137672 6 1 0 -1.012548 0.000000 -0.345011 7 1 0 0.530081 0.883512 -0.348477 8 1 0 0.530081 -0.883512 -0.348477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489121 0.000000 3 O 2.375675 1.264651 0.000000 4 O 3.633229 2.260634 1.358316 0.000000 5 H 2.292133 1.089690 2.001460 2.414554 0.000000 6 H 1.092250 2.124937 3.266358 4.385548 2.484422 7 H 1.097612 2.146925 2.717614 4.003115 3.010499 8 H 1.097612 2.146925 2.717614 4.003115 3.010499 6 7 8 6 H 0.000000 7 H 1.777726 0.000000 8 H 1.777726 1.767025 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 1.382265 1.119509 0.000000 2 6 0 0.000000 0.565591 0.000000 3 8 0 -0.158063 -0.689144 0.000000 4 8 0 -1.418980 -1.194228 0.000000 5 1 0 -0.909398 1.165940 0.000000 6 1 0 1.344484 2.211106 0.000000 7 1 0 1.943833 0.789663 0.883512 8 1 0 1.943833 0.789663 -0.883512 --------------------------------------------------------------------- Rotational constants (GHZ): 49.2663478 4.4012146 4.1445416 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9934482420 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= 68 RedAO= T EigKep= 5.43D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/508360/Gau-25123.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 -0.000000 0.000000 0.001771 Ang= 0.20 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') ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=13479435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -228.903359612 A.U. after 13 cycles NFock= 13 Conv=0.31D-08 -V/T= 2.0087 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 0.000426028 -0.000000000 -0.000743385 2 6 -0.002340658 -0.000000000 -0.000461059 3 8 0.001960381 -0.000000000 0.000832615 4 8 0.000084643 -0.000000000 0.000297014 5 1 0.000196272 -0.000000000 -0.000126619 6 1 -0.000045211 -0.000000000 -0.000041875 7 1 -0.000140727 -0.000074188 0.000121655 8 1 -0.000140727 0.000074188 0.000121655 ------------------------------------------------------------------- Cartesian Forces: Max 0.002340658 RMS 0.000682998 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002335946 RMS 0.000494466 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= -1.09D-04 DEPred=-9.88D-05 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 8.4853D-01 7.2362D-02 Trust test= 1.10D+00 RLast= 2.41D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00917 0.03345 0.06913 0.07023 Eigenvalues --- 0.14982 0.16000 0.16110 0.16144 0.21470 Eigenvalues --- 0.25319 0.29315 0.31140 0.34809 0.34813 Eigenvalues --- 0.34814 0.35079 0.69255 RFO step: Lambda=-5.97762715D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.16118. Iteration 1 RMS(Cart)= 0.00128678 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 1.42D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81403 0.00054 0.00003 0.00164 0.00166 2.81569 R2 2.06405 0.00006 -0.00002 0.00022 0.00020 2.06425 R3 2.07419 -0.00017 0.00003 -0.00052 -0.00048 2.07370 R4 2.07419 -0.00017 0.00003 -0.00052 -0.00048 2.07370 R5 2.38984 0.00234 0.00196 0.00153 0.00349 2.39333 R6 2.05922 -0.00023 0.00021 -0.00093 -0.00072 2.05849 R7 2.56685 0.00030 -0.00252 0.00250 -0.00003 2.56682 A1 1.91734 0.00004 -0.00006 0.00004 -0.00002 1.91732 A2 1.94242 -0.00008 0.00059 -0.00091 -0.00032 1.94211 A3 1.94242 -0.00008 0.00059 -0.00091 -0.00032 1.94211 A4 1.89445 -0.00001 -0.00047 0.00025 -0.00022 1.89423 A5 1.89445 -0.00001 -0.00047 0.00025 -0.00022 1.89423 A6 1.87115 0.00012 -0.00025 0.00136 0.00111 1.87226 A7 2.07725 -0.00022 -0.00061 -0.00075 -0.00135 2.07589 A8 2.17697 0.00011 0.00064 0.00030 0.00095 2.17792 A9 2.02897 0.00011 -0.00003 0.00044 0.00041 2.02938 A10 2.07711 0.00023 0.00163 -0.00092 0.00071 2.07781 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 -1.04299 -0.00003 -0.00024 -0.00025 -0.00049 -1.04348 D4 2.09860 -0.00003 -0.00024 -0.00025 -0.00049 2.09812 D5 1.04299 0.00003 0.00024 0.00025 0.00049 1.04348 D6 -2.09860 0.00003 0.00024 0.00025 0.00049 -2.09812 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 0.002336 0.000450 NO RMS Force 0.000494 0.000300 NO Maximum Displacement 0.003723 0.001800 NO RMS Displacement 0.001287 0.001200 NO Predicted change in Energy=-5.124364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008857 0.000000 0.041371 2 6 0 -0.015860 0.000000 1.531166 3 8 0 1.082169 -0.000000 2.162315 4 8 0 1.062247 -0.000000 3.520470 5 1 0 -0.920688 0.000000 2.137693 6 1 0 -1.012270 0.000000 -0.346619 7 1 0 0.529970 0.883667 -0.348198 8 1 0 0.529970 -0.883667 -0.348198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490000 0.000000 3 O 2.377057 1.266497 0.000000 4 O 3.635074 2.262663 1.358301 0.000000 5 H 2.293168 1.089307 2.003008 2.417458 0.000000 6 H 1.092354 2.125773 3.268245 4.388394 2.486000 7 H 1.097356 2.147279 2.718173 4.003845 3.010802 8 H 1.097356 2.147279 2.718173 4.003845 3.010802 6 7 8 6 H 0.000000 7 H 1.777463 0.000000 8 H 1.777463 1.767333 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 1.384236 1.118535 -0.000000 2 6 0 0.000000 0.567183 -0.000000 3 8 0 -0.159219 -0.689267 0.000000 4 8 0 -1.420136 -1.194310 0.000000 5 1 0 -0.908390 1.168362 -0.000000 6 1 0 1.348717 2.210312 -0.000000 7 1 0 1.944546 0.787816 0.883667 8 1 0 1.944546 0.787816 -0.883667 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1967445 4.3965182 4.1399217 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9311802213 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= 68 RedAO= T EigKep= 5.45D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/508360/Gau-25123.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000426 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') Keep R1 ints in memory in symmetry-blocked form, NReq=13479435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -228.903365128 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0087 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 0.000122263 0.000000000 -0.000105904 2 6 -0.000306812 -0.000000000 -0.000022590 3 8 0.000251984 0.000000000 0.000007103 4 8 -0.000061143 0.000000000 -0.000022896 5 1 0.000055879 -0.000000000 0.000019882 6 1 -0.000009939 0.000000000 0.000015540 7 1 -0.000026116 -0.000000232 0.000054432 8 1 -0.000026116 0.000000232 0.000054432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306812 RMS 0.000091233 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157642 RMS 0.000058141 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= -5.52D-06 DEPred=-5.12D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-03 DXNew= 8.4853D-01 1.4019D-02 Trust test= 1.08D+00 RLast= 4.67D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00916 0.03345 0.06888 0.07026 Eigenvalues --- 0.14628 0.15779 0.16000 0.16148 0.20987 Eigenvalues --- 0.24395 0.29045 0.32549 0.34736 0.34813 Eigenvalues --- 0.34814 0.35125 0.68280 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-3.37260807D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15553 -0.15553 Iteration 1 RMS(Cart)= 0.00032929 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.24D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81569 -0.00002 0.00026 -0.00025 0.00001 2.81570 R2 2.06425 0.00000 0.00003 -0.00001 0.00002 2.06427 R3 2.07370 -0.00003 -0.00008 -0.00004 -0.00011 2.07359 R4 2.07370 -0.00003 -0.00008 -0.00004 -0.00011 2.07359 R5 2.39333 0.00016 0.00054 -0.00014 0.00040 2.39373 R6 2.05849 -0.00004 -0.00011 -0.00001 -0.00013 2.05837 R7 2.56682 -0.00002 -0.00000 -0.00014 -0.00014 2.56667 A1 1.91732 -0.00001 -0.00000 -0.00006 -0.00006 1.91726 A2 1.94211 -0.00005 -0.00005 -0.00025 -0.00030 1.94181 A3 1.94211 -0.00005 -0.00005 -0.00025 -0.00030 1.94181 A4 1.89423 0.00003 -0.00003 0.00013 0.00010 1.89433 A5 1.89423 0.00003 -0.00003 0.00013 0.00010 1.89433 A6 1.87226 0.00006 0.00017 0.00032 0.00049 1.87275 A7 2.07589 -0.00010 -0.00021 -0.00029 -0.00050 2.07539 A8 2.17792 0.00010 0.00015 0.00047 0.00062 2.17853 A9 2.02938 0.00000 0.00006 -0.00018 -0.00011 2.02926 A10 2.07781 -0.00016 0.00011 -0.00060 -0.00049 2.07732 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 -1.04348 -0.00001 -0.00008 -0.00003 -0.00011 -1.04359 D4 2.09812 -0.00001 -0.00008 -0.00003 -0.00011 2.09801 D5 1.04348 0.00001 0.00008 0.00003 0.00011 1.04359 D6 -2.09812 0.00001 0.00008 0.00003 0.00011 -2.09801 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 0.000158 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000724 0.001800 YES RMS Displacement 0.000329 0.001200 YES Predicted change in Energy=-1.686305D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.49 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2665 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.0893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3583 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2745 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2745 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.5313 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.5313 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.2725 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.9399 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 124.7854 -DE/DX = 0.0001 ! ! A9 A(3,2,5) 116.2748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.05 -DE/DX = -0.0002 ! ! 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) -59.7868 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.2132 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.7868 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.2132 -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 0.008857 0.000000 0.041371 2 6 0 -0.015860 -0.000000 1.531166 3 8 0 1.082169 0.000000 2.162315 4 8 0 1.062247 -0.000000 3.520470 5 1 0 -0.920688 -0.000000 2.137693 6 1 0 -1.012270 -0.000000 -0.346619 7 1 0 0.529970 0.883667 -0.348198 8 1 0 0.529970 -0.883667 -0.348198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490000 0.000000 3 O 2.377057 1.266497 0.000000 4 O 3.635074 2.262663 1.358301 0.000000 5 H 2.293168 1.089307 2.003008 2.417458 0.000000 6 H 1.092354 2.125773 3.268245 4.388394 2.486000 7 H 1.097356 2.147279 2.718173 4.003845 3.010802 8 H 1.097356 2.147279 2.718173 4.003845 3.010802 6 7 8 6 H 0.000000 7 H 1.777463 0.000000 8 H 1.777463 1.767333 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 1.384236 1.118535 -0.000000 2 6 0 0.000000 0.567183 -0.000000 3 8 0 -0.159219 -0.689267 0.000000 4 8 0 -1.420136 -1.194310 0.000000 5 1 0 -0.908390 1.168362 -0.000000 6 1 0 1.348717 2.210312 -0.000000 7 1 0 1.944546 0.787816 0.883667 8 1 0 1.944546 0.787816 -0.883667 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1967445 4.3965182 4.1399217 ********************************************************************** 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29611 -19.12981 -10.29534 -10.22737 -1.18301 Alpha occ. eigenvalues -- -0.89225 -0.76677 -0.62534 -0.52413 -0.50146 Alpha occ. eigenvalues -- -0.49545 -0.43378 -0.43224 -0.38809 -0.22667 Alpha occ. eigenvalues -- -0.22569 Alpha virt. eigenvalues -- -0.07485 0.07432 0.09581 0.13188 0.14893 Alpha virt. eigenvalues -- 0.16179 0.21805 0.26096 0.49700 0.50617 Alpha virt. eigenvalues -- 0.53916 0.58668 0.58687 0.69856 0.73101 Alpha virt. eigenvalues -- 0.82144 0.82653 0.83732 0.86215 0.89942 Alpha virt. eigenvalues -- 0.91432 0.92061 1.01011 1.02093 1.12982 Alpha virt. eigenvalues -- 1.24593 1.33070 1.36516 1.39701 1.47416 Alpha virt. eigenvalues -- 1.59055 1.65521 1.77058 1.87116 1.88490 Alpha virt. eigenvalues -- 1.92291 1.98558 2.03826 2.17609 2.19226 Alpha virt. eigenvalues -- 2.23868 2.30219 2.44739 2.50528 2.54986 Alpha virt. eigenvalues -- 2.79694 2.93458 3.08589 3.46327 3.85513 Alpha virt. eigenvalues -- 4.05977 4.31004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158005 0.339289 -0.040599 0.003777 -0.044335 0.368322 2 C 0.339289 4.886192 0.377890 -0.056884 0.348527 -0.024352 3 O -0.040599 0.377890 7.704714 0.070900 -0.035652 0.002339 4 O 0.003777 -0.056884 0.070900 8.331715 0.014867 -0.000044 5 H -0.044335 0.348527 -0.035652 0.014867 0.527983 -0.000955 6 H 0.368322 -0.024352 0.002339 -0.000044 -0.000955 0.520245 7 H 0.365734 -0.029298 -0.001755 0.000094 0.002811 -0.024165 8 H 0.365734 -0.029298 -0.001755 0.000094 0.002811 -0.024165 7 8 1 C 0.365734 0.365734 2 C -0.029298 -0.029298 3 O -0.001755 -0.001755 4 O 0.000094 0.000094 5 H 0.002811 0.002811 6 H -0.024165 -0.024165 7 H 0.511892 -0.026250 8 H -0.026250 0.511892 Mulliken charges: 1 1 C -0.515927 2 C 0.187935 3 O -0.076082 4 O -0.364517 5 H 0.183943 6 H 0.182774 7 H 0.200937 8 H 0.200937 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068721 2 C 0.371878 3 O -0.076082 4 O -0.364517 Electronic spatial extent (au): = 309.6543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0255 Y= 3.7696 Z= 0.0000 Tot= 4.8336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5888 YY= -24.4070 ZZ= -22.9050 XY= -2.3340 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6219 YY= -0.4401 ZZ= 1.0619 XY= -2.3340 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8577 YYY= 1.7105 ZZZ= -0.0000 XYY= 2.4880 XXY= 3.6922 XXZ= 0.0000 XZZ= -0.1191 YZZ= -2.1068 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.4455 YYYY= -158.1192 ZZZZ= -25.5159 XXXY= -66.3381 XXXZ= 0.0000 YYYX= -66.4921 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.2018 XXZZ= -33.5208 YYZZ= -32.1800 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -21.2651 N-N= 1.169311802213D+02 E-N=-7.702197769206D+02 KE= 2.269209721937D+02 Symmetry A' KE= 2.164636580071D+02 Symmetry A" KE= 1.045731418663D+01 B after Tr= 0.026572 -0.000000 0.045608 Rot= 1.000000 0.000000 -0.000292 0.000000 Ang= -0.03 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,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=1.48999999 B2=1.26649733 B3=1.35830128 B4=1.08930666 B5=1.0923537 B6=1.09735572 B7=1.09735572 A1=118.93988391 A2=119.05000076 A3=124.78535096 A4=109.85442717 A5=111.27445584 A6=111.27445584 D1=180. D2=180. D3=180. D4=-59.78678086 D5=59.78678086 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\23-Jul-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H4O2 ozonolysis of trans 2-butene zwitterion intermediate\\0,1\C,0.0088571735,0.,0.04137 10327\C,-0.0158595248,0.,1.5311659998\O,1.0821689633,0.,2.1623148885\O ,1.0622471365,0.,3.5204700679\H,-0.9206875583,0.,2.1376931929\H,-1.012 269831,0.,-0.3466189753\H,0.5299703657,0.8836665081,-0.3481981025\H,0. 5299703657,-0.8836665081,-0.3481981025\\Version=ES64L-G16RevC.01\State =1-A'\HF=-228.9033651\RMSD=6.251e-09\RMSF=9.123e-05\Dipole=-0.9097604, 0.,-1.6699336\Quadrupole=0.8869436,0.7895293,-1.6764729,0.,-1.1717108, 0.\PG=CS [SG(C2H2O2),X(H2)]\\@ The archive entry for this job was punched. A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 2 minutes 26.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 08:08:52 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/508360/Gau-25123.chk" ----------------------------------------------------------- C2H4O2 ozonolysis of trans 2-butene zwitterion intermediate ----------------------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0088571735,0.,0.0413710327 C,0,-0.0158595248,0.,1.5311659998 O,0,1.0821689633,0.,2.1623148885 O,0,1.0622471365,0.,3.5204700679 H,0,-0.9206875583,0.,2.1376931929 H,0,-1.012269831,0.,-0.3466189753 H,0,0.5299703657,0.8836665081,-0.3481981025 H,0,0.5299703657,-0.8836665081,-0.3481981025 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.49 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.0924 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.0974 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.2665 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0893 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3583 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 109.8544 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 111.2745 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 111.2745 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 108.5313 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 108.5313 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 107.2725 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.9399 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 124.7854 calculate D2E/DX2 analytically ! ! A9 A(3,2,5) 116.2748 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 119.05 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) -59.7868 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,5) 120.2132 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,3) 59.7868 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,5) -120.2132 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 0.008857 0.000000 0.041371 2 6 0 -0.015860 -0.000000 1.531166 3 8 0 1.082169 0.000000 2.162315 4 8 0 1.062247 -0.000000 3.520470 5 1 0 -0.920688 -0.000000 2.137693 6 1 0 -1.012270 -0.000000 -0.346619 7 1 0 0.529970 0.883667 -0.348198 8 1 0 0.529970 -0.883667 -0.348198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490000 0.000000 3 O 2.377057 1.266497 0.000000 4 O 3.635074 2.262663 1.358301 0.000000 5 H 2.293168 1.089307 2.003008 2.417458 0.000000 6 H 1.092354 2.125773 3.268245 4.388394 2.486000 7 H 1.097356 2.147279 2.718173 4.003845 3.010802 8 H 1.097356 2.147279 2.718173 4.003845 3.010802 6 7 8 6 H 0.000000 7 H 1.777463 0.000000 8 H 1.777463 1.767333 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 1.384236 1.118535 -0.000000 2 6 0 0.000000 0.567183 0.000000 3 8 0 -0.159219 -0.689267 0.000000 4 8 0 -1.420136 -1.194310 0.000000 5 1 0 -0.908390 1.168362 0.000000 6 1 0 1.348717 2.210312 -0.000000 7 1 0 1.944546 0.787816 0.883667 8 1 0 1.944546 0.787816 -0.883667 --------------------------------------------------------------------- Rotational constants (GHZ): 49.1967445 4.3965182 4.1399217 Standard basis: 6-31G(d) (6D, 7F) There are 50 symmetry adapted cartesian basis functions of A' symmetry. There are 18 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 18 symmetry adapted basis functions of A" symmetry. 68 basis functions, 128 primitive gaussians, 68 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.9311802213 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= 68 RedAO= T EigKep= 5.45D-03 NBF= 50 18 NBsUse= 68 1.00D-06 EigRej= -1.00D+00 NBFU= 50 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/508360/Gau-25123.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') Keep R1 ints in memory in symmetry-blocked form, NReq=13479435. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -228.903365128 A.U. after 1 cycles NFock= 1 Conv=0.23D-08 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 68 NBasis= 68 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 68 NOA= 16 NOB= 16 NVA= 52 NVB= 52 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=13444866. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 24. 24 vectors produced by pass 0 Test12= 3.47D-15 4.17D-09 XBig12= 6.64D+01 7.08D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 3.47D-15 4.17D-09 XBig12= 2.98D+01 1.77D+00. 24 vectors produced by pass 2 Test12= 3.47D-15 4.17D-09 XBig12= 3.90D-01 1.45D-01. 24 vectors produced by pass 3 Test12= 3.47D-15 4.17D-09 XBig12= 1.66D-03 1.07D-02. 24 vectors produced by pass 4 Test12= 3.47D-15 4.17D-09 XBig12= 1.60D-06 2.35D-04. 14 vectors produced by pass 5 Test12= 3.47D-15 4.17D-09 XBig12= 9.73D-10 5.13D-06. 3 vectors produced by pass 6 Test12= 3.47D-15 4.17D-09 XBig12= 6.12D-13 1.42D-07. 1 vectors produced by pass 7 Test12= 3.47D-15 4.17D-09 XBig12= 3.90D-16 4.41D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 138 with 24 vectors. Isotropic polarizability for W= 0.000000 32.71 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.29611 -19.12981 -10.29534 -10.22737 -1.18301 Alpha occ. eigenvalues -- -0.89225 -0.76677 -0.62534 -0.52413 -0.50146 Alpha occ. eigenvalues -- -0.49545 -0.43378 -0.43224 -0.38809 -0.22667 Alpha occ. eigenvalues -- -0.22569 Alpha virt. eigenvalues -- -0.07485 0.07432 0.09581 0.13188 0.14893 Alpha virt. eigenvalues -- 0.16179 0.21805 0.26096 0.49700 0.50617 Alpha virt. eigenvalues -- 0.53916 0.58668 0.58687 0.69856 0.73101 Alpha virt. eigenvalues -- 0.82144 0.82653 0.83732 0.86215 0.89942 Alpha virt. eigenvalues -- 0.91432 0.92061 1.01011 1.02093 1.12982 Alpha virt. eigenvalues -- 1.24593 1.33070 1.36516 1.39701 1.47416 Alpha virt. eigenvalues -- 1.59055 1.65521 1.77058 1.87116 1.88490 Alpha virt. eigenvalues -- 1.92291 1.98558 2.03826 2.17609 2.19226 Alpha virt. eigenvalues -- 2.23868 2.30219 2.44739 2.50528 2.54986 Alpha virt. eigenvalues -- 2.79694 2.93458 3.08589 3.46327 3.85513 Alpha virt. eigenvalues -- 4.05977 4.31004 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.158005 0.339289 -0.040599 0.003777 -0.044335 0.368322 2 C 0.339289 4.886192 0.377890 -0.056884 0.348527 -0.024352 3 O -0.040599 0.377890 7.704714 0.070900 -0.035652 0.002339 4 O 0.003777 -0.056884 0.070900 8.331714 0.014867 -0.000044 5 H -0.044335 0.348527 -0.035652 0.014867 0.527983 -0.000955 6 H 0.368322 -0.024352 0.002339 -0.000044 -0.000955 0.520245 7 H 0.365734 -0.029298 -0.001755 0.000094 0.002811 -0.024165 8 H 0.365734 -0.029298 -0.001755 0.000094 0.002811 -0.024165 7 8 1 C 0.365734 0.365734 2 C -0.029298 -0.029298 3 O -0.001755 -0.001755 4 O 0.000094 0.000094 5 H 0.002811 0.002811 6 H -0.024165 -0.024165 7 H 0.511892 -0.026250 8 H -0.026250 0.511892 Mulliken charges: 1 1 C -0.515927 2 C 0.187934 3 O -0.076082 4 O -0.364517 5 H 0.183943 6 H 0.182774 7 H 0.200937 8 H 0.200937 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.068721 2 C 0.371878 3 O -0.076082 4 O -0.364517 APT charges: 1 1 C 0.011584 2 C 0.255830 3 O 0.147861 4 O -0.491543 5 H 0.037738 6 H 0.024270 7 H 0.007130 8 H 0.007130 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.050114 2 C 0.293568 3 O 0.147861 4 O -0.491543 Electronic spatial extent (au): = 309.6543 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0255 Y= 3.7696 Z= -0.0000 Tot= 4.8336 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.5888 YY= -24.4070 ZZ= -22.9050 XY= -2.3340 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6219 YY= -0.4401 ZZ= 1.0619 XY= -2.3340 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8577 YYY= 1.7105 ZZZ= -0.0000 XYY= 2.4880 XXY= 3.6922 XXZ= -0.0000 XZZ= -0.1191 YZZ= -2.1068 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -188.4455 YYYY= -158.1192 ZZZZ= -25.5159 XXXY= -66.3381 XXXZ= -0.0000 YYYX= -66.4921 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -60.2018 XXZZ= -33.5208 YYZZ= -32.1800 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -21.2651 N-N= 1.169311802213D+02 E-N=-7.702197756554D+02 KE= 2.269209715856D+02 Symmetry A' KE= 2.164636577536D+02 Symmetry A" KE= 1.045731383208D+01 Exact polarizability: 39.957 14.738 39.474 0.000 0.000 18.687 Approx polarizability: 68.932 38.635 79.010 -0.000 -0.000 25.455 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 --- -176.3792 -13.5352 -4.6018 -1.9813 0.0006 0.0007 Low frequencies --- 0.0011 252.8041 326.3586 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.6599462 2.4391586 3.1694769 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 -- -176.3761 252.8040 326.3586 Red. masses -- 1.2296 4.5818 3.7517 Frc consts -- 0.0225 0.1725 0.2354 IR Inten -- 2.3900 0.7900 7.5470 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 -0.00 0.19 0.03 -0.19 -0.00 2 6 -0.00 0.00 -0.07 -0.00 0.00 -0.29 -0.14 0.22 0.00 3 8 0.00 0.00 0.10 0.00 0.00 -0.27 -0.07 0.21 -0.00 4 8 0.00 -0.00 -0.02 0.00 -0.00 0.28 0.14 -0.19 0.00 5 1 -0.00 0.00 -0.33 -0.00 0.00 -0.15 -0.08 0.32 0.00 6 1 0.00 -0.00 0.53 0.00 -0.00 0.48 0.49 -0.18 -0.00 7 1 0.14 -0.46 -0.27 -0.30 -0.24 0.30 -0.11 -0.44 -0.00 8 1 -0.14 0.46 -0.27 0.30 0.24 0.30 -0.11 -0.44 0.00 4 5 6 A' A" A' Frequencies -- 560.9827 842.2072 918.2480 Red. masses -- 4.6611 1.2717 2.2024 Frc consts -- 0.8643 0.5315 1.0941 IR Inten -- 4.7092 17.1982 41.4236 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.19 -0.00 -0.00 0.00 -0.06 0.05 0.14 -0.00 2 6 -0.15 -0.03 0.00 0.00 -0.00 -0.10 -0.06 0.04 0.00 3 8 0.21 -0.04 0.00 -0.00 0.00 0.08 0.17 -0.03 -0.00 4 8 0.16 0.28 -0.00 -0.00 -0.00 -0.03 -0.17 -0.06 0.00 5 1 -0.33 -0.32 0.00 0.00 0.00 0.84 -0.25 -0.23 -0.00 6 1 0.03 -0.18 -0.00 0.00 0.00 0.16 0.73 0.15 -0.00 7 1 -0.34 -0.35 -0.01 -0.31 -0.11 0.11 -0.14 -0.32 -0.05 8 1 -0.34 -0.35 0.01 0.31 0.11 0.11 -0.14 -0.32 0.05 7 8 9 A' A" A' Frequencies -- 1035.9421 1063.2581 1159.1688 Red. masses -- 3.7704 1.4907 2.1114 Frc consts -- 2.3840 0.9929 1.6716 IR Inten -- 63.5346 0.0410 11.6088 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.14 -0.00 -0.00 -0.00 0.14 -0.15 0.12 0.00 2 6 0.20 0.04 0.00 0.00 0.00 -0.15 0.19 -0.04 -0.00 3 8 0.21 0.15 -0.00 0.00 0.00 0.03 -0.11 -0.04 -0.00 4 8 -0.19 -0.10 0.00 -0.00 -0.00 -0.01 0.06 0.01 0.00 5 1 0.45 0.40 -0.00 0.00 0.00 0.41 0.40 0.24 0.00 6 1 -0.60 -0.16 0.00 -0.00 -0.00 -0.30 0.42 0.12 -0.00 7 1 -0.15 0.03 0.03 0.55 0.13 -0.17 -0.28 -0.40 -0.11 8 1 -0.15 0.03 -0.03 -0.55 -0.13 -0.17 -0.28 -0.40 0.11 10 11 12 A' A' A' Frequencies -- 1352.7147 1440.7741 1499.2480 Red. masses -- 1.4799 1.2598 1.1898 Frc consts -- 1.5955 1.5408 1.5757 IR Inten -- 21.9438 12.0147 5.1384 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.00 -0.13 -0.04 -0.00 -0.03 -0.07 -0.00 2 6 -0.12 0.06 0.00 0.03 -0.03 0.00 0.06 0.07 -0.00 3 8 0.05 -0.13 0.00 -0.00 0.05 -0.00 -0.01 -0.04 0.00 4 8 -0.00 0.02 -0.00 -0.01 -0.01 -0.00 -0.00 -0.01 0.00 5 1 0.40 0.83 -0.00 -0.07 -0.19 -0.00 -0.06 -0.12 0.00 6 1 0.19 0.01 0.00 0.45 -0.02 0.00 0.49 -0.04 0.00 7 1 0.15 0.12 -0.05 0.50 0.17 -0.30 -0.26 0.44 0.32 8 1 0.15 0.12 0.05 0.50 0.17 0.30 -0.26 0.44 -0.32 13 14 15 A" A' A' Frequencies -- 1500.1743 1560.0708 3047.9889 Red. masses -- 1.0433 3.7001 1.0388 Frc consts -- 1.3833 5.3058 5.6859 IR Inten -- 8.6272 4.4827 5.2573 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.05 -0.03 -0.00 -0.05 0.00 0.00 2 6 -0.00 -0.00 -0.02 0.14 0.40 -0.00 -0.00 -0.00 0.00 3 8 0.00 0.00 0.00 -0.03 -0.21 -0.00 0.00 0.00 -0.00 4 8 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.00 -0.00 0.00 5 1 0.00 0.00 0.01 -0.37 -0.36 0.00 0.00 -0.00 0.00 6 1 -0.00 0.00 0.73 -0.48 -0.05 0.00 -0.02 0.36 0.00 7 1 0.15 0.46 0.05 0.21 -0.21 -0.22 0.32 -0.20 0.54 8 1 -0.15 -0.46 0.05 0.21 -0.21 0.22 0.32 -0.20 -0.54 16 17 18 A" A' A' Frequencies -- 3099.0879 3155.3022 3189.5316 Red. masses -- 1.1006 1.0988 1.0897 Frc consts -- 6.2282 6.4454 6.5317 IR Inten -- 4.5192 6.4510 7.3731 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.09 0.02 -0.09 0.00 -0.00 0.02 -0.00 2 6 -0.00 0.00 -0.00 -0.01 0.01 -0.00 -0.07 0.05 0.00 3 8 0.00 0.00 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 0.00 -0.00 -0.01 0.16 -0.11 0.00 0.81 -0.55 -0.00 6 1 -0.00 0.00 -0.02 -0.03 0.91 0.00 0.00 -0.18 -0.00 7 1 0.36 -0.22 0.56 -0.12 0.06 -0.20 0.02 -0.01 0.04 8 1 -0.36 0.22 0.56 -0.12 0.06 0.20 0.02 -0.01 -0.04 ------------------- - 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 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 -- 36.684159 410.493290 435.936069 X 0.737527 -0.675317 0.000000 Y 0.675317 0.737527 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.36107 0.21100 0.19868 Rotational constants (GHZ): 49.19674 4.39652 4.13992 1 imaginary frequencies ignored. Zero-point vibrational energy 155537.6 (Joules/Mol) 37.17439 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 363.73 469.56 807.13 1211.75 1321.15 (Kelvin) 1490.49 1529.79 1667.79 1946.25 2072.95 2157.08 2158.42 2244.59 4385.38 4458.90 4539.78 4589.02 Zero-point correction= 0.059241 (Hartree/Particle) Thermal correction to Energy= 0.063354 Thermal correction to Enthalpy= 0.064298 Thermal correction to Gibbs Free Energy= 0.033090 Sum of electronic and zero-point Energies= -228.844124 Sum of electronic and thermal Energies= -228.840011 Sum of electronic and thermal Enthalpies= -228.839067 Sum of electronic and thermal Free Energies= -228.870275 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 39.755 12.830 65.684 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.196 Rotational 0.889 2.981 23.400 Vibrational 37.978 6.869 4.088 Vibration 1 0.664 1.758 1.711 Vibration 2 0.710 1.623 1.278 Vibration 3 0.917 1.116 0.522 Q Log10(Q) Ln(Q) Total Bot 0.602289D-15 -15.220195 -35.045795 Total V=0 0.106861D+13 12.028821 27.697384 Vib (Bot) 0.113618D-26 -26.944555 -62.042130 Vib (Bot) 1 0.770996D+00 -0.112948 -0.260072 Vib (Bot) 2 0.573794D+00 -0.241244 -0.555484 Vib (Bot) 3 0.276788D+00 -0.557852 -1.284503 Vib (V=0) 0.201587D+01 0.304462 0.701049 Vib (V=0) 1 0.141893D+01 0.151961 0.349904 Vib (V=0) 2 0.126108D+01 0.100742 0.231967 Vib (V=0) 3 0.107150D+01 0.029992 0.069059 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182772D+08 7.261910 16.721166 Rotational 0.290034D+05 4.462449 10.275169 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122262 0.000000000 -0.000105914 2 6 -0.000306820 -0.000000000 -0.000022612 3 8 0.000252006 -0.000000000 0.000007168 4 8 -0.000061141 -0.000000000 -0.000022933 5 1 0.000055866 -0.000000000 0.000019890 6 1 -0.000009944 -0.000000000 0.000015540 7 1 -0.000026114 -0.000000228 0.000054431 8 1 -0.000026114 0.000000228 0.000054431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306820 RMS 0.000091238 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000157672 RMS 0.000058142 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 --- -0.00157 0.02054 0.04165 0.05742 0.05789 Eigenvalues --- 0.11288 0.12707 0.14424 0.14614 0.19538 Eigenvalues --- 0.24293 0.32658 0.33417 0.34297 0.34757 Eigenvalues --- 0.35300 0.38276 0.65331 Eigenvalue 1 is -1.57D-03 should be greater than 0.000000 Eigenvector: D4 D6 D3 D5 D2 1 -0.42413 -0.42413 -0.40625 -0.40625 -0.40155 D1 D7 A4 A5 D8 1 -0.38367 -0.02937 -0.01753 0.01753 -0.01300 Angle between quadratic step and forces= 31.34 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00043902 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 4.19D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81569 -0.00002 0.00000 0.00004 0.00004 2.81573 R2 2.06425 0.00000 0.00000 0.00002 0.00002 2.06427 R3 2.07370 -0.00003 0.00000 -0.00012 -0.00012 2.07358 R4 2.07370 -0.00003 0.00000 -0.00012 -0.00012 2.07358 R5 2.39333 0.00016 0.00000 0.00038 0.00038 2.39371 R6 2.05849 -0.00004 0.00000 -0.00014 -0.00014 2.05835 R7 2.56682 -0.00002 0.00000 -0.00004 -0.00004 2.56678 A1 1.91732 -0.00001 0.00000 -0.00002 -0.00002 1.91730 A2 1.94211 -0.00005 0.00000 -0.00040 -0.00040 1.94171 A3 1.94211 -0.00005 0.00000 -0.00040 -0.00040 1.94171 A4 1.89423 0.00003 0.00000 0.00012 0.00012 1.89435 A5 1.89423 0.00003 0.00000 0.00012 0.00012 1.89435 A6 1.87226 0.00006 0.00000 0.00060 0.00060 1.87286 A7 2.07589 -0.00010 0.00000 -0.00063 -0.00063 2.07526 A8 2.17792 0.00010 0.00000 0.00092 0.00092 2.17884 A9 2.02938 0.00000 0.00000 -0.00030 -0.00030 2.02908 A10 2.07781 -0.00016 0.00000 -0.00053 -0.00053 2.07728 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 -1.04348 -0.00001 0.00000 -0.00011 -0.00011 -1.04359 D4 2.09812 -0.00001 0.00000 -0.00011 -0.00011 2.09800 D5 1.04348 0.00001 0.00000 0.00011 0.00011 1.04359 D6 -2.09812 0.00001 0.00000 0.00011 0.00011 -2.09800 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 0.000158 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000439 0.001200 YES Predicted change in Energy=-1.993635D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.49 -DE/DX = 0.0 ! ! R2 R(1,6) 1.0924 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,8) 1.0974 -DE/DX = 0.0 ! ! R5 R(2,3) 1.2665 -DE/DX = 0.0002 ! ! R6 R(2,5) 1.0893 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3583 -DE/DX = 0.0 ! ! A1 A(2,1,6) 109.8544 -DE/DX = 0.0 ! ! A2 A(2,1,7) 111.2745 -DE/DX = 0.0 ! ! A3 A(2,1,8) 111.2745 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.5313 -DE/DX = 0.0 ! ! A5 A(6,1,8) 108.5313 -DE/DX = 0.0 ! ! A6 A(7,1,8) 107.2725 -DE/DX = 0.0001 ! ! A7 A(1,2,3) 118.9399 -DE/DX = -0.0001 ! ! A8 A(1,2,5) 124.7854 -DE/DX = 0.0001 ! ! A9 A(3,2,5) 116.2748 -DE/DX = 0.0 ! ! A10 A(2,3,4) 119.05 -DE/DX = -0.0002 ! ! 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) -59.7868 -DE/DX = 0.0 ! ! D4 D(7,1,2,5) 120.2132 -DE/DX = 0.0 ! ! D5 D(8,1,2,3) 59.7868 -DE/DX = 0.0 ! ! D6 D(8,1,2,5) -120.2132 -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 0.190167D+01 0.483356D+01 0.161230D+02 x -0.909760D+00 -0.231238D+01 -0.771327D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.166993D+01 -0.424455D+01 -0.141583D+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 0.327061D+02 0.484655D+01 0.539251D+01 aniso 0.330752D+02 0.490124D+01 0.545337D+01 xx 0.290636D+02 0.430678D+01 0.479193D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.186873D+02 0.276917D+01 0.308111D+01 zx 0.101880D+02 0.150971D+01 0.167977D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.503676D+02 0.746370D+01 0.830449D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02270336 -0.00000000 -0.07666033 6 -1.41056435 0.00000000 -2.52655068 8 -0.15903293 0.00000000 -4.56657822 8 -1.41992851 0.00000000 -6.80235414 1 -3.46040749 0.00000000 -2.71504302 1 -1.36644797 0.00000000 1.49033543 1 1.19424511 -1.66988769 0.09869799 1 1.19424511 1.66988769 0.09869799 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.190167D+01 0.483356D+01 0.161230D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.190167D+01 0.483356D+01 0.161230D+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 0.327061D+02 0.484655D+01 0.539251D+01 aniso 0.330752D+02 0.490124D+01 0.545337D+01 xx 0.253793D+02 0.376083D+01 0.418449D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.186873D+02 0.276917D+01 0.308111D+01 zx 0.342531D+01 0.507578D+00 0.564757D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.540518D+02 0.800965D+01 0.891194D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\C2H4O2\BESSELMAN\23-Jul-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H4O2 ozonolysis of trans 2-butene zwitterion intermediate\\0,1\C ,0.0088571735,0.,0.0413710327\C,-0.0158595248,0.,1.5311659998\O,1.0821 689633,0.,2.1623148885\O,1.0622471365,0.,3.5204700679\H,-0.9206875583, 0.,2.1376931929\H,-1.012269831,0.,-0.3466189753\H,0.5299703657,0.88366 65081,-0.3481981025\H,0.5299703657,-0.8836665081,-0.3481981025\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-228.9033651\RMSD=2.300e-09\RMSF=9.12 4e-05\ZeroPoint=0.0592412\Thermal=0.0633543\ETot=-228.8400109\HTot=-22 8.8390667\GTot=-228.8702754\Dipole=-0.9097599,0.,-1.6699329\DipoleDeri v=0.0712108,0.,0.2249059,0.,0.0674497,0.,-0.0116639,0.,-0.1039092,0.25 99525,0.,-0.5173723,0.,0.0565242,0.,-0.0887466,0.,0.4510134,-0.115522, 0.,0.2410716,0.,-0.0258088,0.,0.597649,0.,0.5849138,-0.2891963,0.,0.11 7645,0.,-0.3241281,0.,-0.5019902,0.,-0.8613043,0.0311969,0.,-0.0023269 ,0.,0.139701,0.,0.0535987,0.,-0.057683,-0.0643353,0.,-0.0607507,0.,0.0 93142,0.,-0.0188101,0.,0.0440022,0.0533467,-0.0665734,-0.0015863,-0.05 67376,-0.00344,0.0546934,-0.0150185,0.025402,-0.0285164,0.0533467,0.06 65734,-0.0015863,0.0567376,-0.00344,-0.0546934,-0.0150185,-0.025402,-0 .0285164\Polar=29.0635656,0.,18.6872631,10.1879971,0.,50.3675773\Quadr upole=0.8869431,0.7895287,-1.6764717,0.,-1.1717102,0.\PG=CS [SG(C2H2O2 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MARY HAD A LITTLE LAMB HIS FEET WERE BLACK AS SOOT, AND EVERYWHERE THAT MARY WENT HIS SOOTY FOOT HE PUT. -- NONAME Job cpu time: 0 days 0 hours 1 minutes 34.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.4 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 23 08:09:01 2020.