Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262297/Gau-263670.inp" -scrdir="/scratch/webmo-1704971/262297/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 263671. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 24-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq ---------------------------------------------------------- 1/5=1,10=7,11=1,18=20,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/29=1/1,2,3,16; 1/5=1,10=7,11=1,18=20,26=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; 1/5=1,11=1,18=20,26=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; ----------------- C2H2O2 glyoxal C2 ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 3 B5 4 A4 2 D3 0 Variables: B1 1.20019 B2 1.53107 B3 1.20019 B4 1.11178 B5 1.11178 A1 122.27012 A2 122.27012 A3 122.11299 A4 122.11299 D1 -75.60357 D2 179.18079 D3 179.18079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 estimate D2E/DX2 ! ! R2 R(2,3) 1.5311 estimate D2E/DX2 ! ! R3 R(2,5) 1.1118 estimate D2E/DX2 ! ! R4 R(3,4) 1.2002 estimate D2E/DX2 ! ! R5 R(3,6) 1.1118 estimate D2E/DX2 ! ! A1 A(1,2,3) 122.2701 estimate D2E/DX2 ! ! A2 A(1,2,5) 122.113 estimate D2E/DX2 ! ! A3 A(3,2,5) 115.6122 estimate D2E/DX2 ! ! A4 A(2,3,4) 122.2701 estimate D2E/DX2 ! ! A5 A(2,3,6) 115.6122 estimate D2E/DX2 ! ! A6 A(4,3,6) 122.113 estimate D2E/DX2 ! ! D1 D(1,2,3,4) -75.6036 estimate D2E/DX2 ! ! D2 D(1,2,3,6) 105.1659 estimate D2E/DX2 ! ! D3 D(5,2,3,4) 105.1659 estimate D2E/DX2 ! ! D4 D(5,2,3,6) -74.0646 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= 25 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.200185 3 6 0 1.294584 0.000000 2.017643 4 8 0 1.971111 -0.982939 2.146431 5 1 0 -0.941580 0.013464 1.791196 6 1 0 1.560915 0.967618 2.496006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200185 0.000000 3 C 2.397254 1.531073 0.000000 4 O 3.075486 2.397254 1.200185 0.000000 5 H 2.023644 1.111777 2.247641 3.098836 0.000000 6 H 3.098836 2.247641 1.111777 2.023644 2.769413 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2[X(C2H2O2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.533204 1.442341 -0.427544 2 6 0 -0.533204 0.549308 0.374290 3 6 0 0.533204 -0.549308 0.374290 4 8 0 0.533204 -1.442341 -0.427544 5 1 0 -1.301193 0.473612 1.174609 6 1 0 1.301193 -0.473612 1.174609 --------------------------------------------------------------------- Rotational constants (GHZ): 31.8783841 5.4008028 4.9782996 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 60 symmetry adapted basis functions of B symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6177288958 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 60 60 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 60 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=41660842. 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) = -227.890112338 A.U. after 10 cycles NFock= 10 Conv=0.45D-08 -V/T= 2.0034 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16966 -19.16966 -10.30072 -10.30048 -1.10773 Alpha occ. eigenvalues -- -1.08853 -0.72948 -0.59882 -0.54239 -0.49428 Alpha occ. eigenvalues -- -0.48816 -0.43175 -0.42211 -0.34653 -0.27395 Alpha virt. eigenvalues -- -0.09097 -0.06742 0.00194 0.01847 0.04379 Alpha virt. eigenvalues -- 0.04525 0.07539 0.07876 0.08277 0.11793 Alpha virt. eigenvalues -- 0.14934 0.16804 0.19687 0.20010 0.20799 Alpha virt. eigenvalues -- 0.23511 0.24730 0.25376 0.27674 0.28802 Alpha virt. eigenvalues -- 0.30660 0.34612 0.39087 0.45815 0.48590 Alpha virt. eigenvalues -- 0.49001 0.50510 0.54175 0.55155 0.61530 Alpha virt. eigenvalues -- 0.63140 0.66177 0.73800 0.75870 0.80080 Alpha virt. eigenvalues -- 0.91271 0.91748 0.97634 0.98553 1.03052 Alpha virt. eigenvalues -- 1.03943 1.04399 1.06525 1.07407 1.08834 Alpha virt. eigenvalues -- 1.25116 1.25670 1.30346 1.36566 1.47245 Alpha virt. eigenvalues -- 1.49381 1.50617 1.53869 1.61491 1.66939 Alpha virt. eigenvalues -- 1.81312 1.82738 1.84883 1.94824 1.98166 Alpha virt. eigenvalues -- 2.15944 2.21162 2.27875 2.39796 2.42066 Alpha virt. eigenvalues -- 2.46928 2.50437 2.67913 2.69230 2.85139 Alpha virt. eigenvalues -- 2.87350 2.93269 3.18796 3.23084 3.27924 Alpha virt. eigenvalues -- 3.30014 3.33479 3.36103 3.39406 3.41131 Alpha virt. eigenvalues -- 3.55978 3.70374 3.87996 3.91836 4.16724 Alpha virt. eigenvalues -- 4.97989 4.99242 5.05772 5.08900 5.90170 Alpha virt. eigenvalues -- 5.92199 6.74654 6.75788 6.78363 6.79685 Alpha virt. eigenvalues -- 6.92703 6.99755 7.12633 7.13923 7.15489 Alpha virt. eigenvalues -- 7.15926 23.88984 24.07203 49.89204 49.90597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.999570 0.415275 -0.063966 0.004272 -0.062804 0.004706 2 C 0.415275 4.767158 0.363354 -0.063966 0.389019 -0.066065 3 C -0.063966 0.363354 4.767158 0.415275 -0.066065 0.389019 4 O 0.004272 -0.063966 0.415275 7.999570 0.004706 -0.062804 5 H -0.062804 0.389019 -0.066065 0.004706 0.622835 0.010480 6 H 0.004706 -0.066065 0.389019 -0.062804 0.010480 0.622835 Mulliken charges: 1 1 O -0.297052 2 C 0.195224 3 C 0.195224 4 O -0.297052 5 H 0.101828 6 H 0.101828 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.297052 2 C 0.297052 3 C 0.297052 4 O -0.297052 Electronic spatial extent (au): = 253.6238 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 3.0596 Tot= 3.0596 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2640 YY= -28.7406 ZZ= -21.8266 XY= 1.7556 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6798 YY= -4.7968 ZZ= 2.1171 XY= 1.7556 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8081 XYY= 0.0000 XXY= -0.0000 XXZ= 1.3886 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.3772 XYZ= -1.7145 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -69.7033 YYYY= -195.6525 ZZZZ= -53.7785 XXXY= 37.5396 XXXZ= -0.0000 YYYX= 45.2260 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.4128 XXZZ= -18.7853 YYZZ= -39.8445 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.5001 N-N= 1.026177288958D+02 E-N=-7.405232213183D+02 KE= 2.271269968880D+02 Symmetry A KE= 1.150462558409D+02 Symmetry B KE= 1.120807410472D+02 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 8 0.000000962 -0.000070202 0.000006229 2 6 0.000018658 0.000104274 -0.000025285 3 6 -0.000051689 -0.000056283 0.000077595 4 8 0.000032174 0.000022058 -0.000058706 5 1 -0.000005744 -0.000001303 -0.000002243 6 1 0.000005638 0.000001457 0.000002411 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104274 RMS 0.000043293 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000101509 RMS 0.000030587 Search for a saddle point. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.04730 R2 0.00000 0.29325 R3 0.00000 -0.00000 0.32413 R4 -0.00000 0.00000 0.00000 1.04730 R5 -0.00000 -0.00000 0.00000 0.00000 0.32413 A1 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 A2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 A5 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A6 0.00000 0.00000 -0.00000 -0.00000 0.00000 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 D2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 D3 0.00000 -0.00000 0.00000 0.00000 -0.00000 D4 -0.00000 -0.00000 0.00000 0.00000 -0.00000 A1 A2 A3 A4 A5 A1 0.14668 A2 -0.07334 0.11666 A3 -0.07333 -0.04334 0.11667 A4 0.00000 -0.00000 -0.00000 0.14668 A5 -0.00000 0.00000 0.00000 -0.07333 0.11667 A6 -0.00000 0.00000 0.00000 -0.07334 -0.04334 D1 0.00013 -0.00005 -0.00005 0.00013 -0.00005 D2 0.00013 -0.00005 -0.00005 -0.00013 0.00005 D3 -0.00013 0.00005 0.00005 0.00013 -0.00005 D4 -0.00013 0.00005 0.00005 -0.00013 0.00005 A6 D1 D2 D3 D4 A6 0.11666 D1 -0.00005 0.00267 D2 0.00005 0.00089 0.00267 D3 -0.00005 0.00089 -0.00089 0.00267 D4 0.00005 -0.00089 0.00089 0.00089 0.00267 ITU= 0 Eigenvalues --- 0.00355 0.00356 0.00356 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.29325 0.32413 0.32413 Eigenvalues --- 1.04730 1.04730 Eigenvectors required to have negative eigenvalues: D2 D4 D1 D3 A5 1 -0.50000 -0.50000 -0.50000 -0.50000 0.00000 A6 A2 A3 A4 A1 1 0.00000 -0.00000 -0.00000 0.00000 -0.00000 RFO step: Lambda0=3.550398054D-03 Lambda=-2.63812754D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00860815 RMS(Int)= 0.00008331 Iteration 2 RMS(Cart)= 0.00006554 RMS(Int)= 0.00003511 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003511 ClnCor: largest displacement from symmetrization is 3.67D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26802 -0.00001 0.00000 -0.00001 -0.00001 2.26802 R2 2.89331 -0.00000 0.00000 -0.00000 -0.00000 2.89331 R3 2.10095 0.00000 0.00000 0.00001 0.00001 2.10097 R4 2.26802 -0.00001 0.00000 -0.00001 -0.00001 2.26802 R5 2.10095 0.00000 0.00000 0.00001 0.00001 2.10097 A1 2.13402 -0.00000 0.00000 0.00003 -0.00002 2.13399 A2 2.13127 -0.00000 0.00000 0.00007 0.00001 2.13128 A3 2.01781 0.00001 0.00000 0.00013 0.00008 2.01789 A4 2.13402 -0.00000 0.00000 0.00003 -0.00002 2.13399 A5 2.01781 0.00001 0.00000 0.00013 0.00008 2.01789 A6 2.13127 -0.00000 0.00000 0.00007 0.00001 2.13128 D1 -1.31953 0.00010 0.00000 0.00563 0.00563 -1.31390 D2 1.83549 0.00003 0.00000 -0.01360 -0.01360 1.82189 D3 1.83549 0.00003 0.00000 -0.01360 -0.01360 1.82189 D4 -1.29267 -0.00004 0.00000 -0.03284 -0.03284 -1.32551 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.019152 0.001800 NO RMS Displacement 0.008613 0.001200 NO Predicted change in Energy= 1.791292D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.002280 0.003961 0.001064 2 6 0 -0.000660 0.004813 1.201242 3 6 0 1.291924 0.000010 2.021843 4 8 0 1.966994 -0.984232 2.148275 5 1 0 -0.943778 0.003329 1.789959 6 1 0 1.568269 0.970261 2.489077 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200182 0.000000 3 C 2.397237 1.531072 0.000000 4 O 3.073621 2.397237 1.200182 0.000000 5 H 2.023653 1.111783 2.247698 3.094554 0.000000 6 H 3.094554 2.247698 1.111783 2.023653 2.781026 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2[X(C2H2O2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.532216 1.441711 -0.427694 2 6 0 -0.532216 0.550264 0.375897 3 6 0 0.532216 -0.550264 0.375897 4 8 0 0.532216 -1.441711 -0.427694 5 1 0 -1.309768 0.466940 1.166171 6 1 0 1.309768 -0.466940 1.166171 --------------------------------------------------------------------- Rotational constants (GHZ): 31.8258825 5.4042255 4.9830242 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 60 symmetry adapted basis functions of B symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6275462342 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 60 60 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262297/Gau-263671.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 0.000047 Ang= 0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=41660842. 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) = -227.890089096 A.U. after 8 cycles NFock= 8 Conv=0.58D-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 8 0.000244902 0.000686989 0.000079391 2 6 -0.000641736 -0.002209097 0.000553740 3 6 0.001243610 0.001334625 -0.001506909 4 8 -0.000557758 -0.000232435 0.000416070 5 1 -0.000049897 0.000642364 -0.000108108 6 1 -0.000239120 -0.000222446 0.000565816 ------------------------------------------------------------------- Cartesian Forces: Max 0.002209097 RMS 0.000853984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001293019 RMS 0.000510579 Search for a saddle point. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.04734 R2 -0.00005 0.29331 R3 0.00001 -0.00001 0.32413 R4 0.00005 -0.00005 0.00001 1.04734 R5 0.00001 -0.00001 0.00000 0.00001 0.32413 A1 0.00026 -0.00030 0.00005 0.00026 0.00005 A2 -0.00006 0.00007 -0.00001 -0.00006 -0.00001 A3 -0.00020 0.00024 -0.00004 -0.00020 -0.00004 A4 0.00026 -0.00030 0.00005 0.00026 0.00005 A5 -0.00020 0.00024 -0.00004 -0.00020 -0.00004 A6 -0.00006 0.00007 -0.00001 -0.00006 -0.00001 D1 0.00100 -0.00118 0.00021 0.00100 0.00021 D2 -0.00044 0.00051 -0.00008 -0.00044 -0.00008 D3 -0.00044 0.00051 -0.00008 -0.00044 -0.00008 D4 -0.00188 0.00221 -0.00038 -0.00188 -0.00038 A1 A2 A3 A4 A5 A1 0.14814 A2 -0.07366 0.11673 A3 -0.07447 -0.04308 0.11756 A4 0.00147 -0.00033 -0.00115 0.14814 A5 -0.00115 0.00026 0.00090 -0.07447 0.11756 A6 -0.00033 0.00007 0.00026 -0.07366 -0.04308 D1 0.00580 -0.00132 -0.00450 0.00580 -0.00450 D2 -0.00236 0.00051 0.00192 -0.00261 0.00203 D3 -0.00261 0.00061 0.00203 -0.00236 0.00192 D4 -0.01077 0.00244 0.00846 -0.01077 0.00846 A6 D1 D2 D3 D4 A6 0.11673 D1 -0.00132 0.02325 D2 0.00061 -0.00539 -0.00108 D3 0.00051 -0.00539 -0.00464 -0.00108 D4 0.00244 -0.03404 -0.00033 -0.00033 0.03337 ITU= 0 0 Eigenvalues --- -0.01237 0.00356 0.05989 0.16000 0.16082 Eigenvalues --- 0.22000 0.22738 0.29335 0.32413 0.32413 Eigenvalues --- 1.04730 1.04740 Eigenvectors required to have negative eigenvalues: D1 D2 D3 D4 A1 1 -0.55890 -0.49788 -0.49788 -0.43687 -0.01659 A4 A5 A3 R2 A2 1 -0.01659 0.01488 0.01488 0.00261 0.00203 RFO step: Lambda0=4.361697765D-06 Lambda=-5.04538613D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00727481 RMS(Int)= 0.00006699 Iteration 2 RMS(Cart)= 0.00005241 RMS(Int)= 0.00003252 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003252 ClnCor: largest displacement from symmetrization is 3.87D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26802 -0.00008 0.00000 -0.00001 -0.00001 2.26801 R2 2.89331 0.00009 0.00000 0.00003 0.00003 2.89334 R3 2.10097 -0.00002 0.00000 -0.00000 -0.00000 2.10096 R4 2.26802 -0.00008 0.00000 -0.00001 -0.00001 2.26801 R5 2.10097 -0.00002 0.00000 -0.00000 -0.00000 2.10096 A1 2.13399 -0.00045 0.00000 -0.00013 -0.00019 2.13381 A2 2.13128 0.00010 0.00000 0.00004 -0.00001 2.13128 A3 2.01789 0.00035 0.00000 0.00019 0.00014 2.01803 A4 2.13399 -0.00045 0.00000 -0.00013 -0.00019 2.13381 A5 2.01789 0.00035 0.00000 0.00019 0.00014 2.01803 A6 2.13128 0.00010 0.00000 0.00004 -0.00001 2.13128 D1 -1.31390 -0.00129 0.00000 -0.00795 -0.00794 -1.32184 D2 1.82189 -0.00003 0.00000 0.01057 0.01057 1.83246 D3 1.82189 -0.00003 0.00000 0.01057 0.01057 1.83246 D4 -1.32551 0.00124 0.00000 0.02908 0.02908 -1.29643 Item Value Threshold Converged? Maximum Force 0.001293 0.000450 NO RMS Force 0.000511 0.000300 NO Maximum Displacement 0.015869 0.001800 NO RMS Displacement 0.007271 0.001200 NO Predicted change in Energy=-2.306484D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000184 0.001323 0.000126 2 6 0 -0.000084 0.000137 1.200304 3 6 0 1.294500 0.000106 2.017790 4 8 0 1.970237 -0.983260 2.147397 5 1 0 -0.941815 0.011726 1.791120 6 1 0 1.562007 0.968110 2.494723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200179 0.000000 3 C 2.397127 1.531087 0.000000 4 O 3.075921 2.397127 1.200179 0.000000 5 H 2.023643 1.111781 2.247803 3.097899 0.000000 6 H 3.097899 2.247803 1.111781 2.023643 2.771073 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2[X(C2H2O2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.533743 1.442373 -0.427174 2 6 0 -0.533743 0.548794 0.374041 3 6 0 0.533743 -0.548794 0.374041 4 8 0 0.533743 -1.442373 -0.427174 5 1 0 -1.302843 0.471499 1.173145 6 1 0 1.302843 -0.471499 1.173145 --------------------------------------------------------------------- Rotational constants (GHZ): 31.8929685 5.3992861 4.9787424 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 60 symmetry adapted basis functions of B symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6179088424 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 60 60 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262297/Gau-263671.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000315 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=41660842. 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) = -227.890112072 A.U. after 8 cycles NFock= 8 Conv=0.26D-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 8 0.000004664 -0.000041680 -0.000017417 2 6 0.000000444 0.000046286 0.000015689 3 6 -0.000033066 0.000001111 0.000035974 4 8 0.000028368 -0.000006313 -0.000034896 5 1 0.000002680 0.000008154 -0.000005060 6 1 -0.000003091 -0.000007558 0.000005710 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046286 RMS 0.000022485 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055960 RMS 0.000018773 Search for a saddle point. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.04775 R2 -0.00013 0.29332 R3 -0.00010 0.00001 0.32416 R4 0.00045 -0.00013 -0.00010 1.04775 R5 -0.00010 0.00001 0.00003 -0.00010 0.32416 A1 0.00012 -0.00027 0.00009 0.00012 0.00009 A2 -0.00003 0.00006 -0.00002 -0.00003 -0.00002 A3 -0.00011 0.00022 -0.00007 -0.00011 -0.00007 A4 0.00012 -0.00027 0.00009 0.00012 0.00009 A5 -0.00011 0.00022 -0.00007 -0.00011 -0.00007 A6 -0.00003 0.00006 -0.00002 -0.00003 -0.00002 D1 0.00348 -0.00162 -0.00049 0.00348 -0.00049 D2 0.00050 0.00034 -0.00035 0.00050 -0.00035 D3 0.00050 0.00034 -0.00035 0.00050 -0.00035 D4 -0.00248 0.00231 -0.00021 -0.00248 -0.00021 A1 A2 A3 A4 A5 A1 0.14817 A2 -0.07367 0.11673 A3 -0.07448 -0.04308 0.11756 A4 0.00149 -0.00034 -0.00115 0.14817 A5 -0.00115 0.00026 0.00089 -0.07448 0.11756 A6 -0.00034 0.00007 0.00026 -0.07367 -0.04308 D1 0.00461 -0.00116 -0.00364 0.00461 -0.00364 D2 -0.00279 0.00057 0.00224 -0.00305 0.00234 D3 -0.00305 0.00067 0.00234 -0.00279 0.00224 D4 -0.01045 0.00240 0.00822 -0.01045 0.00822 A6 D1 D2 D3 D4 A6 0.11673 D1 -0.00116 0.03365 D2 0.00067 -0.00126 0.00054 D3 0.00057 -0.00126 -0.00302 0.00054 D4 0.00240 -0.03618 -0.00121 -0.00121 0.03375 ITU= 0 0 0 Eigenvalues --- -0.00548 0.00356 0.06729 0.16000 0.16077 Eigenvalues --- 0.22000 0.22718 0.29337 0.32413 0.32420 Eigenvalues --- 1.04730 1.04824 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 A1 1 -0.50759 -0.49936 -0.49936 -0.49114 -0.02576 A4 A5 A3 A2 A6 1 -0.02576 0.02299 0.02299 0.00287 0.00287 RFO step: Lambda0=3.914661253D-07 Lambda=-3.55458133D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00209830 RMS(Int)= 0.00000224 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.30D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26801 0.00002 0.00000 0.00002 0.00002 2.26803 R2 2.89334 -0.00000 0.00000 0.00002 0.00002 2.89335 R3 2.10096 -0.00000 0.00000 -0.00003 -0.00003 2.10093 R4 2.26801 0.00002 0.00000 0.00002 0.00002 2.26803 R5 2.10096 -0.00000 0.00000 -0.00003 -0.00003 2.10093 A1 2.13381 -0.00001 0.00000 -0.00029 -0.00029 2.13351 A2 2.13128 0.00000 0.00000 0.00003 0.00003 2.13131 A3 2.01803 0.00001 0.00000 0.00027 0.00027 2.01830 A4 2.13381 -0.00001 0.00000 -0.00029 -0.00029 2.13351 A5 2.01803 0.00001 0.00000 0.00027 0.00027 2.01830 A6 2.13128 0.00000 0.00000 0.00003 0.00003 2.13131 D1 -1.32184 0.00006 0.00000 -0.00365 -0.00365 -1.32549 D2 1.83246 0.00002 0.00000 -0.00421 -0.00421 1.82824 D3 1.83246 0.00002 0.00000 -0.00421 -0.00421 1.82824 D4 -1.29643 -0.00001 0.00000 -0.00478 -0.00478 -1.30120 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.004417 0.001800 NO RMS Displacement 0.002098 0.001200 NO Predicted change in Energy= 1.779742D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000389 0.003227 0.000269 2 6 0 -0.000184 0.000219 1.200456 3 6 0 1.294437 0.000262 2.017897 4 8 0 1.969040 -0.983722 2.148825 5 1 0 -0.942051 0.009389 1.791066 6 1 0 1.563398 0.968768 2.492948 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200190 0.000000 3 C 2.396954 1.531096 0.000000 4 O 3.076678 2.396954 1.200190 0.000000 5 H 2.023656 1.111764 2.247980 3.096565 0.000000 6 H 3.096565 2.247980 1.111764 2.023656 2.773144 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2[X(C2H2O2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.534568 1.442471 -0.426611 2 6 0 -0.534568 0.547997 0.373621 3 6 0 0.534568 -0.547997 0.373621 4 8 0 0.534568 -1.442471 -0.426611 5 1 0 -1.305036 0.468469 1.171163 6 1 0 1.305036 -0.468469 1.171163 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9165998 5.3967958 4.9791831 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 60 symmetry adapted basis functions of B symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6171355612 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.61D-04 NBF= 60 60 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262297/Gau-263671.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000397 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=41660842. 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) = -227.890111809 A.U. after 8 cycles NFock= 8 Conv=0.20D-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 8 0.000002098 -0.000018718 -0.000020209 2 6 0.000001500 0.000017339 0.000025993 3 6 -0.000024585 0.000016201 0.000010566 4 8 0.000019720 -0.000012982 -0.000014344 5 1 0.000003254 0.000005366 -0.000005115 6 1 -0.000001987 -0.000007206 0.000003109 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025993 RMS 0.000014171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024326 RMS 0.000011195 Search for a saddle point. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.04813 R2 -0.00025 0.29336 R3 -0.00020 0.00004 0.32418 R4 0.00083 -0.00025 -0.00020 1.04813 R5 -0.00020 0.00004 0.00006 -0.00020 0.32418 A1 0.00011 -0.00027 0.00009 0.00011 0.00009 A2 -0.00004 0.00007 -0.00002 -0.00004 -0.00002 A3 -0.00011 0.00022 -0.00007 -0.00011 -0.00007 A4 0.00011 -0.00027 0.00009 0.00011 0.00009 A5 -0.00011 0.00022 -0.00007 -0.00011 -0.00007 A6 -0.00004 0.00007 -0.00002 -0.00004 -0.00002 D1 0.00571 -0.00228 -0.00110 0.00571 -0.00110 D2 0.00176 -0.00004 -0.00069 0.00176 -0.00069 D3 0.00176 -0.00004 -0.00069 0.00176 -0.00069 D4 -0.00219 0.00220 -0.00028 -0.00219 -0.00028 A1 A2 A3 A4 A5 A1 0.14814 A2 -0.07367 0.11673 A3 -0.07445 -0.04308 0.11753 A4 0.00146 -0.00033 -0.00112 0.14814 A5 -0.00112 0.00026 0.00086 -0.07445 0.11753 A6 -0.00033 0.00008 0.00026 -0.07367 -0.04308 D1 0.00400 -0.00119 -0.00305 0.00400 -0.00305 D2 -0.00311 0.00055 0.00256 -0.00337 0.00267 D3 -0.00337 0.00065 0.00267 -0.00311 0.00256 D4 -0.01048 0.00239 0.00827 -0.01048 0.00827 A6 D1 D2 D3 D4 A6 0.11673 D1 -0.00119 0.03700 D2 0.00065 0.00034 0.00131 D3 0.00055 0.00034 -0.00225 0.00131 D4 0.00239 -0.03631 -0.00129 -0.00129 0.03374 ITU= 0 0 0 0 Eigenvalues --- -0.00271 0.00356 0.06939 0.16000 0.16074 Eigenvalues --- 0.22000 0.22702 0.29341 0.32413 0.32426 Eigenvalues --- 1.04730 1.04904 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A1 1 -0.53037 -0.49863 -0.49863 -0.46688 -0.03022 A4 A3 A5 R3 R5 1 -0.03022 0.02813 0.02813 -0.00410 -0.00410 RFO step: Lambda0=1.702390454D-07 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00195933 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 6.65D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26803 0.00002 0.00000 0.00004 0.00004 2.26807 R2 2.89335 -0.00001 0.00000 -0.00002 -0.00002 2.89333 R3 2.10093 -0.00001 0.00000 -0.00005 -0.00005 2.10088 R4 2.26803 0.00002 0.00000 0.00004 0.00004 2.26807 R5 2.10093 -0.00001 0.00000 -0.00005 -0.00005 2.10088 A1 2.13351 -0.00000 0.00000 -0.00028 -0.00028 2.13324 A2 2.13131 -0.00000 0.00000 0.00002 0.00002 2.13132 A3 2.01830 0.00001 0.00000 0.00027 0.00027 2.01856 A4 2.13351 -0.00000 0.00000 -0.00028 -0.00028 2.13324 A5 2.01830 0.00001 0.00000 0.00027 0.00027 2.01856 A6 2.13131 -0.00000 0.00000 0.00002 0.00002 2.13132 D1 -1.32549 0.00002 0.00000 -0.00349 -0.00349 -1.32899 D2 1.82824 0.00001 0.00000 -0.00394 -0.00394 1.82430 D3 1.82824 0.00001 0.00000 -0.00394 -0.00394 1.82430 D4 -1.30120 -0.00000 0.00000 -0.00439 -0.00439 -1.30560 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004109 0.001800 NO RMS Displacement 0.001959 0.001200 NO Predicted change in Energy= 8.147298D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000570 0.005017 0.000402 2 6 0 -0.000273 0.000276 1.200605 3 6 0 1.294380 0.000416 2.017978 4 8 0 1.967923 -0.984152 2.150176 5 1 0 -0.942256 0.007215 1.791012 6 1 0 1.564685 0.969371 2.491288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200212 0.000000 3 C 2.396785 1.531087 0.000000 4 O 3.077412 2.396785 1.200212 0.000000 5 H 2.023662 1.111738 2.248133 3.095311 0.000000 6 H 3.095311 2.248133 1.111738 2.023662 2.775047 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2[X(C2H2O2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.535343 1.442575 -0.426077 2 6 0 -0.535343 0.547233 0.373218 3 6 0 0.535343 -0.547233 0.373218 4 8 0 0.535343 -1.442575 -0.426077 5 1 0 -1.307061 0.465632 1.169305 6 1 0 1.307061 -0.465632 1.169305 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9392518 5.3944177 4.9795770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 60 symmetry adapted basis functions of B symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6161868525 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.62D-04 NBF= 60 60 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262297/Gau-263671.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000372 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=41660842. 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) = -227.890111730 A.U. after 8 cycles NFock= 8 Conv=0.22D-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 8 -0.000000037 -0.000000146 -0.000006651 2 6 0.000003135 -0.000000415 0.000011298 3 6 -0.000008173 0.000007735 -0.000003319 4 8 0.000003849 -0.000005392 0.000000615 5 1 0.000000722 -0.000000193 -0.000001543 6 1 0.000000505 -0.000001589 -0.000000400 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011298 RMS 0.000004532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006675 RMS 0.000002864 Search for a saddle point. Step number 5 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.04811 R2 -0.00024 0.29336 R3 -0.00019 0.00003 0.32418 R4 0.00081 -0.00024 -0.00019 1.04811 R5 -0.00019 0.00003 0.00005 -0.00019 0.32418 A1 0.00018 -0.00031 0.00008 0.00018 0.00008 A2 -0.00005 0.00007 -0.00002 -0.00005 -0.00002 A3 -0.00017 0.00025 -0.00005 -0.00017 -0.00005 A4 0.00018 -0.00031 0.00008 0.00018 0.00008 A5 -0.00017 0.00025 -0.00005 -0.00017 -0.00005 A6 -0.00005 0.00007 -0.00002 -0.00005 -0.00002 D1 0.00677 -0.00287 -0.00135 0.00677 -0.00135 D2 0.00221 -0.00036 -0.00079 0.00221 -0.00079 D3 0.00221 -0.00036 -0.00079 0.00221 -0.00079 D4 -0.00234 0.00215 -0.00023 -0.00234 -0.00023 A1 A2 A3 A4 A5 A1 0.14812 A2 -0.07367 0.11674 A3 -0.07443 -0.04307 0.11750 A4 0.00144 -0.00034 -0.00110 0.14812 A5 -0.00110 0.00026 0.00083 -0.07443 0.11750 A6 -0.00034 0.00008 0.00026 -0.07367 -0.04307 D1 0.00385 -0.00126 -0.00281 0.00385 -0.00281 D2 -0.00316 0.00050 0.00266 -0.00342 0.00276 D3 -0.00342 0.00061 0.00276 -0.00316 0.00266 D4 -0.01042 0.00237 0.00823 -0.01042 0.00823 A6 D1 D2 D3 D4 A6 0.11674 D1 -0.00126 0.03718 D2 0.00061 0.00039 0.00132 D3 0.00050 0.00039 -0.00224 0.00132 D4 0.00237 -0.03640 -0.00131 -0.00131 0.03379 ITU= 0 0 0 0 0 Eigenvalues --- -0.00273 0.00356 0.06965 0.16000 0.16070 Eigenvalues --- 0.22000 0.22692 0.29343 0.32413 0.32425 Eigenvalues --- 1.04730 1.04905 Eigenvectors required to have negative eigenvalues: D4 D3 D2 D1 A4 1 -0.53085 -0.49856 -0.49856 -0.46627 -0.03067 A1 A5 A3 R5 R3 1 -0.03067 0.02917 0.02917 -0.00468 -0.00468 RFO step: Lambda0=1.881237527D-11 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00002108 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26807 0.00001 0.00000 0.00001 0.00001 2.26808 R2 2.89333 -0.00000 0.00000 -0.00002 -0.00002 2.89332 R3 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 R4 2.26807 0.00001 0.00000 0.00001 0.00001 2.26808 R5 2.10088 -0.00000 0.00000 -0.00000 -0.00000 2.10088 A1 2.13324 -0.00000 0.00000 -0.00000 -0.00000 2.13324 A2 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 A3 2.01856 0.00000 0.00000 0.00001 0.00001 2.01857 A4 2.13324 -0.00000 0.00000 -0.00000 -0.00000 2.13324 A5 2.01856 0.00000 0.00000 0.00001 0.00001 2.01857 A6 2.13132 -0.00000 0.00000 -0.00000 -0.00000 2.13132 D1 -1.32899 0.00000 0.00000 0.00004 0.00004 -1.32894 D2 1.82430 -0.00000 0.00000 0.00004 0.00004 1.82434 D3 1.82430 -0.00000 0.00000 0.00004 0.00004 1.82434 D4 -1.30560 -0.00000 0.00000 0.00004 0.00004 -1.30555 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000021 0.001200 YES Predicted change in Energy=-9.736448D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2002 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1117 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2255 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1158 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.6551 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.2255 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.6551 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1158 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -76.1453 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) 104.5248 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 104.5248 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -74.8051 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000570 0.005017 0.000402 2 6 0 -0.000273 0.000276 1.200605 3 6 0 1.294380 0.000416 2.017978 4 8 0 1.967923 -0.984152 2.150176 5 1 0 -0.942256 0.007215 1.791012 6 1 0 1.564685 0.969371 2.491288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200212 0.000000 3 C 2.396785 1.531087 0.000000 4 O 3.077412 2.396785 1.200212 0.000000 5 H 2.023662 1.111738 2.248133 3.095311 0.000000 6 H 3.095311 2.248133 1.111738 2.023662 2.775047 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2[X(C2H2O2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.535343 1.442575 -0.426077 2 6 0 -0.535343 0.547233 0.373218 3 6 0 0.535343 -0.547233 0.373218 4 8 0 0.535343 -1.442575 -0.426077 5 1 0 -1.307061 0.465632 1.169305 6 1 0 1.307061 -0.465632 1.169305 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9392518 5.3944177 4.9795770 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16965 -19.16965 -10.30072 -10.30049 -1.10772 Alpha occ. eigenvalues -- -1.08853 -0.72936 -0.59902 -0.54228 -0.49442 Alpha occ. eigenvalues -- -0.48811 -0.43146 -0.42231 -0.34657 -0.27391 Alpha virt. eigenvalues -- -0.09035 -0.06808 0.00203 0.01836 0.04376 Alpha virt. eigenvalues -- 0.04531 0.07549 0.07875 0.08271 0.11784 Alpha virt. eigenvalues -- 0.14932 0.16846 0.19666 0.19995 0.20786 Alpha virt. eigenvalues -- 0.23497 0.24741 0.25390 0.27686 0.28788 Alpha virt. eigenvalues -- 0.30649 0.34649 0.39009 0.45846 0.48520 Alpha virt. eigenvalues -- 0.48980 0.50561 0.54242 0.55184 0.61542 Alpha virt. eigenvalues -- 0.63079 0.66110 0.73863 0.75865 0.80190 Alpha virt. eigenvalues -- 0.91197 0.91748 0.97649 0.98490 1.03076 Alpha virt. eigenvalues -- 1.03872 1.04401 1.06527 1.07380 1.08835 Alpha virt. eigenvalues -- 1.25102 1.25651 1.30302 1.36716 1.47364 Alpha virt. eigenvalues -- 1.49246 1.50646 1.53902 1.61474 1.66905 Alpha virt. eigenvalues -- 1.81294 1.82643 1.84873 1.94795 1.98207 Alpha virt. eigenvalues -- 2.15986 2.21282 2.27655 2.39748 2.42014 Alpha virt. eigenvalues -- 2.46864 2.50440 2.67876 2.69273 2.85174 Alpha virt. eigenvalues -- 2.87324 2.93272 3.18854 3.23101 3.27880 Alpha virt. eigenvalues -- 3.30027 3.33520 3.36126 3.39392 3.41064 Alpha virt. eigenvalues -- 3.55968 3.70460 3.88010 3.91833 4.16687 Alpha virt. eigenvalues -- 4.97975 4.99243 5.05696 5.08951 5.90150 Alpha virt. eigenvalues -- 5.92189 6.74658 6.75800 6.78349 6.79685 Alpha virt. eigenvalues -- 6.92685 6.99727 7.12587 7.13951 7.15470 Alpha virt. eigenvalues -- 7.15950 23.88967 24.07259 49.89232 49.90573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.999882 0.415014 -0.063857 0.004083 -0.062824 0.004739 2 C 0.415014 4.766628 0.363993 -0.063857 0.389033 -0.065937 3 C -0.063857 0.363993 4.766628 0.415014 -0.065937 0.389033 4 O 0.004083 -0.063857 0.415014 7.999882 0.004739 -0.062824 5 H -0.062824 0.389033 -0.065937 0.004739 0.622653 0.010424 6 H 0.004739 -0.065937 0.389033 -0.062824 0.010424 0.622653 Mulliken charges: 1 1 O -0.297038 2 C 0.195126 3 C 0.195126 4 O -0.297038 5 H 0.101912 6 H 0.101912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.297038 2 C 0.297038 3 C 0.297038 4 O -0.297038 Electronic spatial extent (au): = 253.6618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 3.0516 Tot= 3.0516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2614 YY= -28.7572 ZZ= -21.8222 XY= 1.7688 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6855 YY= -4.8103 ZZ= 2.1248 XY= 1.7688 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.8131 XYY= 0.0000 XXY= -0.0000 XXZ= 1.4076 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.3698 XYZ= -1.7069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.0994 YYYY= -195.4864 ZZZZ= -53.5135 XXXY= 37.6364 XXXZ= 0.0000 YYYX= 45.3055 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -45.5050 XXZZ= -18.8130 YYZZ= -39.7792 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.5410 N-N= 1.026161868525D+02 E-N=-7.405202322542D+02 KE= 2.271270035427D+02 Symmetry A KE= 1.150448927221D+02 Symmetry B KE= 1.120821108206D+02 B after Tr= -0.001867 -0.005474 -0.000786 Rot= 1.000000 0.000359 -0.000522 -0.000569 Ang= 0.10 deg. Final structure in terms of initial Z-matrix: O C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,3,B5,4,A4,2,D3,0 Variables: B1=1.20021249 B2=1.53108678 B3=1.20021249 B4=1.11173762 B5=1.11173762 A1=122.22552616 A2=122.22552616 A3=122.11584544 A4=122.11584544 D1=-76.14525298 D2=179.28687687 D3=179.28687687 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FTS\RB3LYP\6-311+G(2d,p)\C2H2O2\ESSELMAN\24-May-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT=(TS,NoEigenTest,NewEstmFC) freq\\C2H 2O2 glyoxal C2\\0,1\O,0.0005695301,0.0050170946,0.0004019518\C,-0.0002 731771,0.0002761186,1.2006047827\C,1.2943804204,0.0004160461,2.0179778 817\O,1.9679233655,-0.9841517298,2.1501755297\H,-0.9422561845,0.007214 5441,1.7910117691\H,1.5646852583,0.9693706711,2.4912883156\\Version=ES 64L-G16RevC.01\State=1-A\HF=-227.8901117\RMSD=2.167e-09\RMSF=4.532e-06 \Dipole=-0.5064821,0.7358767,0.8021011\Quadrupole=0.3206139,0.9597775, -1.2803913,1.584885,-2.2490871,1.5695252\PG=C02 [X(C2H2O2)]\\@ The archive entry for this job was punched. Human beings, who are almost unique in having the ability to learn from the experience of others, are also remarkable for their apparent disinclination to do so. -- Douglas Adams, Last Chance to See Job cpu time: 0 days 0 hours 2 minutes 23.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 10.9 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:52:20 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=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; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262297/Gau-263671.chk" ----------------- C2H2O2 glyoxal C2 ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). O,0,0.0005695301,0.0050170946,0.0004019518 C,0,-0.0002731771,0.0002761186,1.2006047827 C,0,1.2943804204,0.0004160461,2.0179778817 O,0,1.9679233655,-0.9841517298,2.1501755297 H,0,-0.9422561845,0.0072145441,1.7910117691 H,0,1.5646852583,0.9693706711,2.4912883156 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5311 calculate D2E/DX2 analytically ! ! R3 R(2,5) 1.1117 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.2002 calculate D2E/DX2 analytically ! ! R5 R(3,6) 1.1117 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 122.2255 calculate D2E/DX2 analytically ! ! A2 A(1,2,5) 122.1158 calculate D2E/DX2 analytically ! ! A3 A(3,2,5) 115.6551 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 122.2255 calculate D2E/DX2 analytically ! ! A5 A(2,3,6) 115.6551 calculate D2E/DX2 analytically ! ! A6 A(4,3,6) 122.1158 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -76.1453 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,6) 104.5248 calculate D2E/DX2 analytically ! ! D3 D(5,2,3,4) 104.5248 calculate D2E/DX2 analytically ! ! D4 D(5,2,3,6) -74.8051 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000570 0.005017 0.000402 2 6 0 -0.000273 0.000276 1.200605 3 6 0 1.294380 0.000416 2.017978 4 8 0 1.967923 -0.984152 2.150176 5 1 0 -0.942256 0.007215 1.791012 6 1 0 1.564685 0.969371 2.491288 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.200212 0.000000 3 C 2.396785 1.531087 0.000000 4 O 3.077412 2.396785 1.200212 0.000000 5 H 2.023662 1.111738 2.248133 3.095311 0.000000 6 H 3.095311 2.248133 1.111738 2.023662 2.775047 6 6 H 0.000000 Stoichiometry C2H2O2 Framework group C2[X(C2H2O2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.535343 1.442575 -0.426077 2 6 0 -0.535343 0.547233 0.373218 3 6 0 0.535343 -0.547233 0.373218 4 8 0 0.535343 -1.442575 -0.426077 5 1 0 -1.307061 0.465632 1.169305 6 1 0 1.307061 -0.465632 1.169305 --------------------------------------------------------------------- Rotational constants (GHZ): 31.9392518 5.3944177 4.9795770 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted cartesian basis functions of B symmetry. There are 60 symmetry adapted basis functions of A symmetry. There are 60 symmetry adapted basis functions of B symmetry. 120 basis functions, 184 primitive gaussians, 128 cartesian basis functions 15 alpha electrons 15 beta electrons nuclear repulsion energy 102.6161868525 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 2.62D-04 NBF= 60 60 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 60 60 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262297/Gau-263671.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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=41660842. 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) = -227.890111730 A.U. after 1 cycles NFock= 1 Conv=0.63D-09 -V/T= 2.0034 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 120 NBasis= 120 NAE= 15 NBE= 15 NFC= 0 NFV= 0 NROrb= 120 NOA= 15 NOB= 15 NVA= 105 NVB= 105 **** Warning!!: The largest alpha MO coefficient is 0.24818494D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=41610537. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.31D-14 8.33D-09 XBig12= 2.63D+01 2.90D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.31D-14 8.33D-09 XBig12= 1.39D+01 1.11D+00. 12 vectors produced by pass 2 Test12= 1.31D-14 8.33D-09 XBig12= 6.14D-01 1.20D-01. 12 vectors produced by pass 3 Test12= 1.31D-14 8.33D-09 XBig12= 1.04D-02 1.72D-02. 12 vectors produced by pass 4 Test12= 1.31D-14 8.33D-09 XBig12= 1.27D-04 2.47D-03. 12 vectors produced by pass 5 Test12= 1.31D-14 8.33D-09 XBig12= 3.89D-07 1.19D-04. 7 vectors produced by pass 6 Test12= 1.31D-14 8.33D-09 XBig12= 8.60D-10 4.73D-06. 3 vectors produced by pass 7 Test12= 1.31D-14 8.33D-09 XBig12= 1.53D-12 2.06D-07. 1 vectors produced by pass 8 Test12= 1.31D-14 8.33D-09 XBig12= 3.57D-15 8.89D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 83 with 12 vectors. Isotropic polarizability for W= 0.000000 30.08 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 (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16965 -19.16965 -10.30072 -10.30049 -1.10772 Alpha occ. eigenvalues -- -1.08853 -0.72936 -0.59902 -0.54228 -0.49442 Alpha occ. eigenvalues -- -0.48811 -0.43146 -0.42231 -0.34657 -0.27391 Alpha virt. eigenvalues -- -0.09035 -0.06808 0.00203 0.01836 0.04376 Alpha virt. eigenvalues -- 0.04531 0.07549 0.07875 0.08271 0.11784 Alpha virt. eigenvalues -- 0.14932 0.16846 0.19666 0.19995 0.20786 Alpha virt. eigenvalues -- 0.23497 0.24741 0.25390 0.27686 0.28788 Alpha virt. eigenvalues -- 0.30649 0.34649 0.39009 0.45846 0.48520 Alpha virt. eigenvalues -- 0.48980 0.50561 0.54242 0.55184 0.61542 Alpha virt. eigenvalues -- 0.63079 0.66110 0.73863 0.75865 0.80190 Alpha virt. eigenvalues -- 0.91197 0.91748 0.97649 0.98490 1.03076 Alpha virt. eigenvalues -- 1.03872 1.04401 1.06527 1.07380 1.08835 Alpha virt. eigenvalues -- 1.25102 1.25651 1.30302 1.36716 1.47364 Alpha virt. eigenvalues -- 1.49246 1.50646 1.53902 1.61474 1.66905 Alpha virt. eigenvalues -- 1.81294 1.82643 1.84873 1.94795 1.98207 Alpha virt. eigenvalues -- 2.15986 2.21282 2.27655 2.39748 2.42014 Alpha virt. eigenvalues -- 2.46864 2.50440 2.67876 2.69273 2.85174 Alpha virt. eigenvalues -- 2.87324 2.93272 3.18854 3.23101 3.27880 Alpha virt. eigenvalues -- 3.30027 3.33520 3.36126 3.39392 3.41064 Alpha virt. eigenvalues -- 3.55968 3.70460 3.88010 3.91833 4.16687 Alpha virt. eigenvalues -- 4.97975 4.99243 5.05696 5.08951 5.90150 Alpha virt. eigenvalues -- 5.92189 6.74658 6.75800 6.78349 6.79685 Alpha virt. eigenvalues -- 6.92685 6.99727 7.12587 7.13951 7.15470 Alpha virt. eigenvalues -- 7.15950 23.88967 24.07259 49.89232 49.90573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.999882 0.415014 -0.063857 0.004083 -0.062824 0.004739 2 C 0.415014 4.766628 0.363992 -0.063857 0.389033 -0.065937 3 C -0.063857 0.363992 4.766628 0.415014 -0.065937 0.389033 4 O 0.004083 -0.063857 0.415014 7.999882 0.004739 -0.062824 5 H -0.062824 0.389033 -0.065937 0.004739 0.622653 0.010424 6 H 0.004739 -0.065937 0.389033 -0.062824 0.010424 0.622653 Mulliken charges: 1 1 O -0.297038 2 C 0.195126 3 C 0.195126 4 O -0.297038 5 H 0.101912 6 H 0.101912 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.297038 2 C 0.297038 3 C 0.297038 4 O -0.297038 APT charges: 1 1 O -0.573103 2 C 0.630845 3 C 0.630845 4 O -0.573103 5 H -0.057742 6 H -0.057742 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.573103 2 C 0.573103 3 C 0.573103 4 O -0.573103 Electronic spatial extent (au): = 253.6618 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 3.0516 Tot= 3.0516 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.2614 YY= -28.7572 ZZ= -21.8222 XY= 1.7688 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.6855 YY= -4.8103 ZZ= 2.1248 XY= 1.7688 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.8131 XYY= -0.0000 XXY= -0.0000 XXZ= 1.4076 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.3698 XYZ= -1.7069 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -70.0994 YYYY= -195.4864 ZZZZ= -53.5135 XXXY= 37.6364 XXXZ= -0.0000 YYYX= 45.3055 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -45.5050 XXZZ= -18.8130 YYZZ= -39.7792 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 11.5410 N-N= 1.026161868525D+02 E-N=-7.405202326742D+02 KE= 2.271270036659D+02 Symmetry A KE= 1.150448927960D+02 Symmetry B KE= 1.120821108699D+02 Exact polarizability: 26.953 -4.292 33.069 0.000 -0.000 30.217 Approx polarizability: 33.956 -3.102 49.156 0.000 -0.000 46.185 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 --- -158.1496 -4.1799 -2.4310 -1.9587 -0.0014 0.0004 Low frequencies --- 0.0039 293.5080 454.2350 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 3.7193762 3.0107192 10.4124833 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 B Frequencies -- -158.1496 293.5080 454.2350 Red. masses -- 2.1288 5.7673 2.3830 Frc consts -- 0.0314 0.2927 0.2897 IR Inten -- 7.0214 4.5091 35.5407 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 -0.09 -0.10 -0.19 0.30 0.08 -0.11 0.06 -0.01 2 6 0.09 0.08 0.10 0.08 0.13 -0.12 0.16 -0.03 -0.12 3 6 -0.09 -0.08 0.10 -0.08 -0.13 -0.12 0.16 -0.03 0.12 4 8 0.04 0.09 -0.10 0.19 -0.30 0.08 -0.11 0.06 0.01 5 1 0.36 0.41 0.40 0.47 0.19 0.28 -0.09 -0.52 -0.40 6 1 -0.36 -0.41 0.40 -0.47 -0.19 0.28 -0.09 -0.52 0.40 4 5 6 A B A Frequencies -- 778.3576 1001.4862 1068.1614 Red. masses -- 2.8656 2.2445 2.4143 Frc consts -- 1.0229 1.3264 1.6230 IR Inten -- 3.3658 19.6762 2.4636 Atom AN X Y Z X Y Z X Y Z 1 8 -0.04 0.06 -0.07 0.02 -0.07 -0.02 -0.05 -0.01 -0.02 2 6 -0.14 0.20 0.11 0.01 0.13 0.18 0.23 0.05 0.06 3 6 0.14 -0.20 0.11 0.01 0.13 -0.18 -0.23 -0.05 0.06 4 8 0.04 -0.06 -0.07 0.02 -0.07 0.02 0.05 0.01 -0.02 5 1 -0.54 0.20 -0.29 -0.43 -0.41 -0.30 -0.21 -0.46 -0.42 6 1 0.54 -0.20 -0.29 -0.43 -0.41 0.30 0.21 0.46 -0.42 7 8 9 B A B Frequencies -- 1382.3438 1400.4088 1799.2755 Red. masses -- 1.1680 1.2676 10.6761 Frc consts -- 1.3150 1.4647 20.3638 IR Inten -- 4.4924 4.7616 150.0396 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 -0.02 0.04 -0.03 -0.02 0.05 0.01 -0.27 0.25 2 6 0.06 -0.02 0.00 0.06 -0.05 -0.04 -0.04 0.37 -0.35 3 6 0.06 -0.02 -0.00 -0.06 0.05 -0.04 -0.04 0.37 0.35 4 8 -0.03 -0.02 -0.04 0.03 0.02 0.05 0.01 -0.27 -0.25 5 1 -0.31 0.55 -0.31 -0.22 0.60 -0.28 0.32 -0.09 -0.03 6 1 -0.31 0.55 0.31 0.22 -0.60 -0.28 0.32 -0.09 0.03 10 11 12 A B A Frequencies -- 1803.4832 2861.9020 2882.6839 Red. masses -- 11.3680 1.0825 1.0828 Frc consts -- 21.7850 5.2240 5.3014 IR Inten -- 105.9396 77.9612 92.5428 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 -0.28 0.24 0.00 0.00 0.00 0.00 -0.00 0.00 2 6 -0.04 0.43 -0.31 0.04 0.00 -0.04 -0.04 0.00 0.04 3 6 0.04 -0.43 -0.31 0.04 0.00 0.04 0.04 -0.00 0.04 4 8 -0.01 0.28 0.24 0.00 0.00 -0.00 -0.00 0.00 0.00 5 1 0.16 -0.22 -0.09 -0.49 -0.04 0.50 0.50 0.03 -0.49 6 1 -0.16 0.22 -0.09 -0.49 -0.04 -0.50 -0.50 -0.03 -0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 8 and mass 15.99491 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 58.00548 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 56.505432 334.557185 362.428616 X -0.425096 0.000000 0.905148 Y 0.905148 0.000000 0.425096 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.53284 0.25889 0.23898 Rotational constants (GHZ): 31.93925 5.39442 4.97958 1 imaginary frequencies ignored. Zero-point vibrational energy 94061.4 (Joules/Mol) 22.48122 (Kcal/Mol) Warning -- explicit consideration of 2 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 422.29 653.54 1119.88 1440.92 1536.85 (Kelvin) 1988.88 2014.88 2588.76 2594.81 4117.64 4147.54 Zero-point correction= 0.035826 (Hartree/Particle) Thermal correction to Energy= 0.039515 Thermal correction to Enthalpy= 0.040459 Thermal correction to Gibbs Free Energy= 0.010607 Sum of electronic and zero-point Energies= -227.854286 Sum of electronic and thermal Energies= -227.850597 Sum of electronic and thermal Enthalpies= -227.849652 Sum of electronic and thermal Free Energies= -227.879505 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.796 10.639 62.829 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.095 Rotational 0.889 2.981 22.065 Vibrational 23.019 4.678 2.670 Vibration 1 0.688 1.686 1.454 Vibration 2 0.813 1.352 0.783 Q Log10(Q) Ln(Q) Total Bot 0.132154D-04 -4.878920 -11.234129 Total V=0 0.398045D+12 11.599933 26.709832 Vib (Bot) 0.513707D-16 -16.289285 -37.507464 Vib (Bot) 1 0.650291D+00 -0.186892 -0.430335 Vib (Bot) 2 0.376229D+00 -0.424548 -0.977558 Vib (V=0) 0.154728D+01 0.189568 0.436497 Vib (V=0) 1 0.132029D+01 0.120670 0.277853 Vib (V=0) 2 0.112574D+01 0.051437 0.118439 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173643D+08 7.239657 16.669927 Rotational 0.148152D+05 4.170707 9.603408 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000037 -0.000000149 -0.000006654 2 6 0.000003130 -0.000000412 0.000011284 3 6 -0.000008164 0.000007725 -0.000003312 4 8 0.000003851 -0.000005394 0.000000613 5 1 0.000000711 -0.000000194 -0.000001535 6 1 0.000000508 -0.000001577 -0.000000395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011284 RMS 0.000004528 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000006678 RMS 0.000002863 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.86846 R2 0.04479 0.21176 R3 0.03788 0.00692 0.29306 R4 0.00762 0.04479 0.00545 0.86846 R5 0.00545 0.00692 0.00204 0.03788 0.29306 A1 0.01851 0.00855 -0.01252 -0.00103 0.00155 A2 0.01870 -0.01275 0.00201 -0.00453 -0.00333 A3 -0.03721 0.00418 0.01052 0.00561 0.00178 A4 -0.00103 0.00855 0.00155 0.01851 -0.01252 A5 0.00561 0.00418 0.00178 -0.03721 0.01052 A6 -0.00453 -0.01275 -0.00333 0.01870 0.00201 D1 0.00392 -0.00292 0.00011 0.00392 0.00011 D2 -0.00126 -0.00028 0.00010 0.00261 -0.00039 D3 0.00261 -0.00028 -0.00039 -0.00126 0.00010 D4 -0.00257 0.00235 -0.00040 -0.00257 -0.00040 A1 A2 A3 A4 A5 A1 0.09977 A2 -0.06746 0.11217 A3 -0.03232 -0.04472 0.07707 A4 -0.00469 -0.00178 0.00671 0.09977 A5 0.00671 -0.00163 -0.00527 -0.03232 0.07707 A6 -0.00178 0.00336 -0.00163 -0.06746 -0.04472 D1 0.00905 -0.00167 -0.00700 0.00905 -0.00700 D2 -0.01370 0.00262 0.01143 0.01122 -0.00984 D3 0.01122 -0.00171 -0.00984 -0.01370 0.01143 D4 -0.01153 0.00258 0.00858 -0.01153 0.00858 A6 D1 D2 D3 D4 A6 0.11217 D1 -0.00167 0.03630 D2 -0.00171 0.00001 0.03142 D3 0.00262 0.00001 -0.03267 0.03142 D4 0.00258 -0.03628 -0.00126 -0.00126 0.03376 ITU= 0 Eigenvalues --- -0.00278 0.05053 0.05788 0.11105 0.12830 Eigenvalues --- 0.16773 0.17454 0.21896 0.29184 0.29416 Eigenvalues --- 0.86633 0.88716 Eigenvectors required to have negative eigenvalues: D4 D2 D3 D1 A1 1 -0.52748 -0.49904 -0.49904 -0.47059 -0.02440 A4 A3 A5 R5 R3 1 -0.02440 0.02214 0.02214 -0.00318 -0.00318 Angle between quadratic step and forces= 65.09 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00001985 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26807 0.00001 0.00000 0.00001 0.00001 2.26808 R2 2.89333 -0.00000 0.00000 -0.00003 -0.00003 2.89331 R3 2.10088 -0.00000 0.00000 -0.00001 -0.00001 2.10087 R4 2.26807 0.00001 0.00000 0.00001 0.00001 2.26808 R5 2.10088 -0.00000 0.00000 -0.00001 -0.00001 2.10087 A1 2.13324 -0.00000 0.00000 -0.00001 -0.00001 2.13323 A2 2.13132 -0.00000 0.00000 -0.00001 -0.00001 2.13131 A3 2.01856 0.00000 0.00000 0.00002 0.00002 2.01858 A4 2.13324 -0.00000 0.00000 -0.00001 -0.00001 2.13323 A5 2.01856 0.00000 0.00000 0.00002 0.00002 2.01858 A6 2.13132 -0.00000 0.00000 -0.00001 -0.00001 2.13131 D1 -1.32899 0.00000 0.00000 0.00004 0.00004 -1.32895 D2 1.82430 -0.00000 0.00000 0.00003 0.00003 1.82433 D3 1.82430 -0.00000 0.00000 0.00003 0.00003 1.82433 D4 -1.30560 -0.00000 0.00000 0.00003 0.00003 -1.30557 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000042 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-1.824221D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2002 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5311 -DE/DX = 0.0 ! ! R3 R(2,5) 1.1117 -DE/DX = 0.0 ! ! R4 R(3,4) 1.2002 -DE/DX = 0.0 ! ! R5 R(3,6) 1.1117 -DE/DX = 0.0 ! ! A1 A(1,2,3) 122.2255 -DE/DX = 0.0 ! ! A2 A(1,2,5) 122.1158 -DE/DX = 0.0 ! ! A3 A(3,2,5) 115.6551 -DE/DX = 0.0 ! ! A4 A(2,3,4) 122.2255 -DE/DX = 0.0 ! ! A5 A(2,3,6) 115.6551 -DE/DX = 0.0 ! ! A6 A(4,3,6) 122.1158 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -76.1453 -DE/DX = 0.0 ! ! D2 D(1,2,3,6) 104.5248 -DE/DX = 0.0 ! ! D3 D(5,2,3,4) 104.5248 -DE/DX = 0.0 ! ! D4 D(5,2,3,6) -74.8051 -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 0.120058D+01 0.305158D+01 0.101790D+02 x -0.506482D+00 -0.128735D+01 -0.429413D+01 y 0.735877D+00 0.187041D+01 0.623902D+01 z 0.802101D+00 0.203874D+01 0.680049D+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 0.300794D+02 0.445731D+01 0.495943D+01 aniso 0.912970D+01 0.135288D+01 0.150528D+01 xx 0.310573D+02 0.460222D+01 0.512066D+01 yx -0.315921D+01 -0.468147D+00 -0.520884D+00 yy 0.273672D+02 0.405540D+01 0.451224D+01 zx 0.342917D+01 0.508151D+00 0.565394D+00 zy 0.619423D+00 0.917891D-01 0.102129D+00 zz 0.318138D+02 0.471432D+01 0.524538D+01 ---------------------------------------------------------------------- Dipole orientation: 8 0.00275152 0.00704691 0.00586460 6 0.95674774 -1.39030390 1.51631373 6 3.79392275 -1.95759891 1.51631373 8 4.74791897 -3.35494973 0.00586460 1 -0.16071721 -2.33993165 3.02069880 1 4.91138770 -1.00797117 3.02069880 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.120058D+01 0.305158D+01 0.101790D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.120058D+01 0.305158D+01 0.101790D+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 0.300794D+02 0.445731D+01 0.495943D+01 aniso 0.912970D+01 0.135288D+01 0.150528D+01 xx 0.328940D+02 0.487438D+01 0.542348D+01 yx -0.441100D+01 -0.653643D+00 -0.727276D+00 yy 0.271276D+02 0.401989D+01 0.447273D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.302167D+02 0.447766D+01 0.498207D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H2O2\ESSELMAN\24-May- 2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C2H2O2 glyoxal C2\\0,1\O,0.0005695301,0.0050170946,0.0004 019518\C,-0.0002731771,0.0002761186,1.2006047827\C,1.2943804204,0.0004 160461,2.0179778817\O,1.9679233655,-0.9841517298,2.1501755297\H,-0.942 2561845,0.0072145441,1.7910117691\H,1.5646852583,0.9693706711,2.491288 3156\\Version=ES64L-G16RevC.01\State=1-A\HF=-227.8901117\RMSD=6.342e-1 0\RMSF=4.528e-06\ZeroPoint=0.0358261\Thermal=0.0395152\ETot=-227.85059 65\HTot=-227.8496523\GTot=-227.8795046\Dipole=-0.5064819,0.7358765,0.8 021009\DipoleDeriv=-0.5008874,0.0083233,-0.0345886,-0.0136028,-0.29233 59,0.0180499,-0.0592123,0.0160249,-0.9260867,0.7310761,-0.0015076,-0.0 772299,-0.0328878,0.1233907,-0.0643362,-0.1390163,-0.0287384,1.0380683 ,0.5490046,-0.2054614,0.2273426,-0.1715577,1.0055421,0.1316887,0.28681 39,0.0944975,0.3379882,-0.6060957,0.2163895,-0.1500052,0.2400502,-0.74 10842,0.0261162,-0.126973,0.0270458,-0.37213,-0.1716953,0.010232,0.104 8175,0.0053956,0.0804063,-0.0130508,0.0936232,0.0031084,-0.0819361,-0. 0014023,-0.0279757,-0.0703365,-0.0273975,-0.175919,-0.0984679,-0.05523 56,-0.1119384,0.0040962\Polar=31.0573326,-3.1592115,27.3671683,3.42917 1,0.6194234,31.8137758\Quadrupole=0.320614,0.9597772,-1.2803912,1.5848 848,-2.2490865,1.569525\PG=C02 [X(C2H2O2)]\NImag=1\\0.06742731,-0.0015 9472,0.01840087,-0.00065645,-0.00186972,0.86845589,-0.09061787,0.00091 686,0.00889092,0.47770101,0.00255294,-0.05820208,0.00314844,-0.0060071 8,0.20697078,-0.00792425,-0.00167832,-0.78344035,-0.03010446,0.0116202 1,0.93475881,0.01766206,0.00423281,-0.01283737,-0.15128994,-0.02057606 ,-0.01288404,0.53143757,0.00186805,0.02244094,-0.00249535,-0.02641202, -0.09495178,-0.01186467,-0.24456955,0.78675749,-0.03679722,0.00294527, -0.04088890,-0.01614901,-0.01636319,-0.09038337,0.12736231,0.03699354, 0.30123553,-0.00393259,-0.00588642,-0.00705208,-0.01552059,0.04314633, -0.01062377,-0.30015209,0.33258911,-0.05598487,0.30620694,-0.00028191, -0.00028685,0.00462710,0.02633652,0.00039971,0.00626382,0.31627245,-0. 55358278,0.05085670,-0.37609785,0.60258872,0.00403919,-0.00261191,0.00 105852,-0.02133121,0.02082569,0.01433498,-0.05632956,0.05736609,-0.078 52543,0.07009834,-0.06099929,0.04548842,0.01595802,0.00038596,0.017972 85,-0.23074997,-0.00064864,0.07569381,-0.01026383,-0.00217649,0.015942 01,-0.00521055,0.00463275,-0.00424318,0.23185228,-0.00005121,0.0193243 8,-0.00015991,0.00093869,-0.05850822,-0.00281288,0.00332691,0.02571422 ,0.00389000,-0.00652706,-0.00243621,-0.00283644,-0.00096133,0.01747635 ,0.03757453,0.00047075,-0.04263679,0.07232540,-0.00285576,-0.08878134, -0.01045341,0.00093180,0.01282983,-0.00001466,0.00101865,-0.00307583,- 0.10169409,0.00088350,0.12433158,-0.00649694,0.00194550,-0.00631787,0. 01047736,-0.01846739,-0.01415728,-0.08739378,-0.06129910,-0.03437321,0 .01860887,0.02913804,0.00776641,-0.00158595,0.00327400,0.00226223,0.06 639044,-0.00249314,-0.00167726,-0.00325055,0.00422713,0.00429159,-0.00 152818,-0.05868657,-0.18637809,-0.07832232,0.01277589,-0.04668260,-0.0 1174416,-0.00123224,-0.00157053,-0.00044895,0.04540894,0.23201689,0.00 376420,0.00274391,-0.00254837,-0.01363164,-0.01637539,0.01351127,-0.03 485791,-0.08093142,-0.10426766,0.00357704,-0.00176698,0.02071934,-0.00 367140,0.00103573,-0.00266745,0.04481972,0.09529414,0.07525288\\0.0000 0004,0.00000015,0.00000665,-0.00000313,0.00000041,-0.00001128,0.000008 16,-0.00000773,0.00000331,-0.00000385,0.00000539,-0.00000061,-0.000000 71,0.00000019,0.00000154,-0.00000051,0.00000158,0.00000039\\\@ The archive entry for this job was punched. A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 2 minutes 2.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.2 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat May 24 14:52:29 2025.