Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105281/Gau-465081.inp" -scrdir="/scratch/webmo-1704971/105281/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465082. 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 8-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C2H6O2 1,2-ethanediol --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 O 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 2 B4 1 A3 3 D2 0 H 2 B5 1 A4 3 D3 0 O 1 B6 2 A5 3 D4 0 H 7 B7 1 A6 2 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.54 B2 1.5 B3 1.05 B4 1.09 B5 1.09 B6 1.5 B7 1.05 B8 1.09 B9 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 D1 180. D2 120. D3 -120. D4 180. D5 180. D6 -60. D7 60. 8 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(1,7) 1.5 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(2,5) 1.09 estimate D2E/DX2 ! ! R7 R(2,6) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.05 estimate D2E/DX2 ! ! R9 R(7,8) 1.05 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(1,7,8) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(7,1,2,5) -60.0 estimate D2E/DX2 ! ! D3 D(7,1,2,6) 60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(9,1,2,5) 60.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(10,1,2,5) 180.0 estimate D2E/DX2 ! ! D9 D(10,1,2,6) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 180.0 estimate D2E/DX2 ! ! D11 D(9,1,7,8) 60.0 estimate D2E/DX2 ! ! D12 D(10,1,7,8) -60.0 estimate D2E/DX2 ! ! D13 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D14 D(5,2,3,4) 60.0 estimate D2E/DX2 ! ! D15 D(6,2,3,4) -60.0 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= 48 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 1.414214 0.000000 2.040000 4 1 0 1.414214 0.000000 3.090000 5 1 0 -0.513831 0.889981 1.903333 6 1 0 -0.513831 -0.889981 1.903333 7 8 0 -1.414214 0.000000 -0.500000 8 1 0 -1.414214 0.000000 -1.550000 9 1 0 0.513831 0.889981 -0.363333 10 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 2.482257 1.500000 0.000000 4 H 3.398250 2.098214 1.050000 0.000000 5 H 2.163046 1.090000 2.127933 2.432612 0.000000 6 H 2.163046 1.090000 2.127933 2.432612 1.779963 7 O 1.500000 2.482257 3.801526 4.570350 2.716389 8 H 2.098214 3.398250 4.570350 5.434114 3.678079 9 H 1.090000 2.163046 2.716389 3.678079 2.488748 10 H 1.090000 2.163046 2.716389 3.678079 3.059760 6 7 8 9 10 6 H 0.000000 7 O 2.716389 0.000000 8 H 3.678079 1.050000 0.000000 9 H 3.059760 2.127933 2.432612 0.000000 10 H 2.488748 2.127933 2.432612 1.779963 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.438691 0.632811 0.000000 2 6 0 -0.438691 -0.632811 0.000000 3 8 0 0.438691 -1.849446 0.000000 4 1 0 -0.159524 -2.712370 0.000000 5 1 0 -1.067976 -0.638666 0.889981 6 1 0 -1.067976 -0.638666 -0.889981 7 8 0 -0.438691 1.849446 0.000000 8 1 0 0.159524 2.712370 0.000000 9 1 0 1.067976 0.638666 0.889981 10 1 0 1.067976 0.638666 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 30.4328502 3.5916845 3.3484703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 125.0470775017 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 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= 144 RedAO= T EigKep= 9.78D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) Virtual (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (BU) (AU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=68411939. 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) = -230.316756963 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13820 -19.13820 -10.22838 -10.22816 -0.99988 Alpha occ. eigenvalues -- -0.99011 -0.74324 -0.61461 -0.51796 -0.48597 Alpha occ. eigenvalues -- -0.47479 -0.41502 -0.40284 -0.36229 -0.33702 Alpha occ. eigenvalues -- -0.28678 -0.28672 Alpha virt. eigenvalues -- -0.01809 -0.00549 0.03185 0.04433 0.04901 Alpha virt. eigenvalues -- 0.07096 0.07402 0.11488 0.12492 0.13737 Alpha virt. eigenvalues -- 0.13959 0.15505 0.16455 0.17623 0.18819 Alpha virt. eigenvalues -- 0.20251 0.22734 0.23229 0.23767 0.24715 Alpha virt. eigenvalues -- 0.25249 0.30378 0.30916 0.31332 0.36408 Alpha virt. eigenvalues -- 0.40085 0.42195 0.45126 0.49687 0.49788 Alpha virt. eigenvalues -- 0.52269 0.55534 0.60377 0.60475 0.63021 Alpha virt. eigenvalues -- 0.64318 0.64961 0.68628 0.75395 0.80879 Alpha virt. eigenvalues -- 0.87673 0.94093 0.97536 0.97941 0.99796 Alpha virt. eigenvalues -- 1.02441 1.04853 1.07133 1.09427 1.15392 Alpha virt. eigenvalues -- 1.16750 1.16946 1.22856 1.26117 1.26695 Alpha virt. eigenvalues -- 1.34581 1.41123 1.47964 1.48011 1.51592 Alpha virt. eigenvalues -- 1.53213 1.54263 1.57885 1.67033 1.68915 Alpha virt. eigenvalues -- 1.72658 1.74312 1.82814 1.96830 1.98090 Alpha virt. eigenvalues -- 2.01519 2.02877 2.07824 2.15922 2.17293 Alpha virt. eigenvalues -- 2.19337 2.19912 2.25833 2.31528 2.36193 Alpha virt. eigenvalues -- 2.38990 2.40787 2.50293 2.55813 2.60164 Alpha virt. eigenvalues -- 2.69185 2.71005 2.72410 2.77249 2.85937 Alpha virt. eigenvalues -- 2.88149 3.11026 3.22508 3.25265 3.33073 Alpha virt. eigenvalues -- 3.39555 3.42853 3.43663 3.45371 3.45416 Alpha virt. eigenvalues -- 3.53993 3.57340 3.81633 3.91776 4.18889 Alpha virt. eigenvalues -- 4.23393 4.38952 4.98225 5.00501 5.21534 Alpha virt. eigenvalues -- 5.26717 5.53100 5.54563 6.83443 6.87315 Alpha virt. eigenvalues -- 6.94908 6.98776 6.98988 6.99652 7.09407 Alpha virt. eigenvalues -- 7.13146 7.32175 7.35155 23.85511 23.91630 Alpha virt. eigenvalues -- 49.89469 49.89767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.953709 0.171037 -0.094958 0.012068 -0.055598 -0.055598 2 C 0.171037 4.953709 0.249810 -0.012266 0.434907 0.434907 3 O -0.094958 0.249810 8.138358 0.237640 -0.038740 -0.038740 4 H 0.012068 -0.012266 0.237640 0.504637 -0.005668 -0.005668 5 H -0.055598 0.434907 -0.038740 -0.005668 0.596679 -0.050800 6 H -0.055598 0.434907 -0.038740 -0.005668 -0.050800 0.596679 7 O 0.249810 -0.094958 0.004329 -0.000319 0.004030 0.004030 8 H -0.012266 0.012068 -0.000319 0.000013 -0.000409 -0.000409 9 H 0.434907 -0.055598 0.004030 -0.000409 -0.009002 0.008064 10 H 0.434907 -0.055598 0.004030 -0.000409 0.008064 -0.009002 7 8 9 10 1 C 0.249810 -0.012266 0.434907 0.434907 2 C -0.094958 0.012068 -0.055598 -0.055598 3 O 0.004329 -0.000319 0.004030 0.004030 4 H -0.000319 0.000013 -0.000409 -0.000409 5 H 0.004030 -0.000409 -0.009002 0.008064 6 H 0.004030 -0.000409 0.008064 -0.009002 7 O 8.138358 0.237640 -0.038740 -0.038740 8 H 0.237640 0.504637 -0.005668 -0.005668 9 H -0.038740 -0.005668 0.596679 -0.050800 10 H -0.038740 -0.005668 -0.050800 0.596679 Mulliken charges: 1 1 C -0.038017 2 C -0.038017 3 O -0.465441 4 H 0.270382 5 H 0.116538 6 H 0.116538 7 O -0.465441 8 H 0.270382 9 H 0.116538 10 H 0.116538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.195059 2 C 0.195059 3 O -0.195059 7 O -0.195059 Electronic spatial extent (au): = 371.9651 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9296 YY= -19.6091 ZZ= -26.0506 XY= 7.7524 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7331 YY= 4.5873 ZZ= -1.8542 XY= 7.7524 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -74.8465 YYYY= -215.6674 ZZZZ= -39.5591 XXXY= 16.0428 XXXZ= -0.0000 YYYX= 44.9995 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -75.2570 XXZZ= -17.6593 YYZZ= -69.0968 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 7.0273 N-N= 1.250470775017D+02 E-N=-7.908530094158D+02 KE= 2.289676364807D+02 Symmetry AG KE= 1.093407014780D+02 Symmetry BG KE= 6.747786200530D+00 Symmetry AU KE= 6.667267194418D+00 Symmetry BU KE= 1.062118816077D+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 6 -0.015952827 0.000000000 -0.005318712 2 6 0.015952827 0.000000000 0.005318712 3 8 -0.024985752 0.000000000 0.041722955 4 1 -0.005978817 0.000000000 -0.065902182 5 1 -0.000730189 0.000867692 0.000758205 6 1 -0.000730189 -0.000867692 0.000758205 7 8 0.024985752 0.000000000 -0.041722955 8 1 0.005978817 0.000000000 0.065902182 9 1 0.000730189 0.000867692 -0.000758205 10 1 0.000730189 -0.000867692 -0.000758205 ------------------------------------------------------------------- Cartesian Forces: Max 0.065902182 RMS 0.021649388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065902222 RMS 0.018397351 Search for a local minimum. Step number 1 out of a maximum of 48 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 0.00369 0.00369 0.05007 0.05007 Eigenvalues --- 0.05774 0.05774 0.10955 0.10955 0.13589 Eigenvalues --- 0.13589 0.16000 0.16000 0.22065 0.22065 Eigenvalues --- 0.28519 0.32377 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 0.39877 RFO step: Lambda=-3.36068470D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.995 Iteration 1 RMS(Cart)= 0.09421627 RMS(Int)= 0.00111998 Iteration 2 RMS(Cart)= 0.00085155 RMS(Int)= 0.00012968 Iteration 3 RMS(Cart)= 0.00000214 RMS(Int)= 0.00012968 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012968 ClnCor: largest displacement from symmetrization is 1.46D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01734 0.00000 -0.05414 -0.05414 2.85604 R2 2.83459 -0.03725 0.00000 -0.10374 -0.10374 2.73085 R3 2.05980 0.00131 0.00000 0.00340 0.00340 2.06320 R4 2.05980 0.00131 0.00000 0.00340 0.00340 2.06320 R5 2.83459 -0.03725 0.00000 -0.10374 -0.10374 2.73085 R6 2.05980 0.00131 0.00000 0.00340 0.00340 2.06320 R7 2.05980 0.00131 0.00000 0.00340 0.00340 2.06320 R8 1.98421 -0.06590 0.00000 -0.15168 -0.15168 1.83253 R9 1.98421 -0.06590 0.00000 -0.15168 -0.15168 1.83253 A1 1.91063 -0.01704 0.00000 -0.07006 -0.07005 1.84058 A2 1.91063 0.00425 0.00000 0.01629 0.01615 1.92679 A3 1.91063 0.00425 0.00000 0.01629 0.01615 1.92679 A4 1.91063 0.00521 0.00000 0.01665 0.01657 1.92721 A5 1.91063 0.00521 0.00000 0.01665 0.01657 1.92721 A6 1.91063 -0.00187 0.00000 0.00417 0.00372 1.91436 A7 1.91063 -0.01704 0.00000 -0.07006 -0.07005 1.84058 A8 1.91063 0.00425 0.00000 0.01629 0.01615 1.92679 A9 1.91063 0.00425 0.00000 0.01629 0.01615 1.92679 A10 1.91063 0.00521 0.00000 0.01665 0.01657 1.92721 A11 1.91063 0.00521 0.00000 0.01665 0.01657 1.92721 A12 1.91063 -0.00187 0.00000 0.00417 0.00372 1.91436 A13 1.91063 -0.01186 0.00000 -0.06098 -0.06098 1.84966 A14 1.91063 -0.01186 0.00000 -0.06098 -0.06098 1.84966 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00146 0.00000 -0.01253 -0.01261 -1.05980 D3 1.04720 0.00146 0.00000 0.01253 0.01261 1.05980 D4 -1.04720 -0.00146 0.00000 -0.01253 -0.01261 -1.05980 D5 1.04720 -0.00291 0.00000 -0.02506 -0.02521 1.02199 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04720 0.00146 0.00000 0.01253 0.01261 1.05980 D8 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.04720 0.00291 0.00000 0.02506 0.02521 -1.02199 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 0.00204 0.00000 0.01275 0.01288 1.06008 D12 -1.04720 -0.00204 0.00000 -0.01275 -0.01288 -1.06008 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 1.04720 0.00204 0.00000 0.01275 0.01288 1.06008 D15 -1.04720 -0.00204 0.00000 -0.01275 -0.01288 -1.06008 Item Value Threshold Converged? Maximum Force 0.065902 0.000450 NO RMS Force 0.018397 0.000300 NO Maximum Displacement 0.311593 0.001800 NO RMS Displacement 0.093891 0.001200 NO Predicted change in Energy=-1.836035D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.024644 0.000000 0.014727 2 6 0 -0.024644 0.000000 1.525273 3 8 0 1.354887 0.000000 1.955648 4 1 0 1.332057 0.000000 2.925112 5 1 0 -0.537248 0.892624 1.889263 6 1 0 -0.537248 -0.892624 1.889263 7 8 0 -1.354887 0.000000 -0.415648 8 1 0 -1.332057 0.000000 -1.385112 9 1 0 0.537248 0.892624 -0.349263 10 1 0 0.537248 -0.892624 -0.349263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511349 0.000000 3 O 2.353024 1.445105 0.000000 4 H 3.190559 1.949407 0.969733 0.000000 5 H 2.150903 1.091801 2.093170 2.316045 0.000000 6 H 2.150903 1.091801 2.093170 2.316045 1.785247 7 O 1.445105 2.353024 3.600823 4.287231 2.603444 8 H 1.949407 3.190559 4.287231 5.067104 3.485689 9 H 1.091801 2.150903 2.603444 3.485689 2.483050 10 H 1.091801 2.150903 2.603444 3.485689 3.058210 6 7 8 9 10 6 H 0.000000 7 O 2.603444 0.000000 8 H 3.485689 0.969733 0.000000 9 H 3.058210 2.093170 2.316045 0.000000 10 H 2.483050 2.093170 2.316045 1.785247 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.447309 0.609064 0.000000 2 6 0 -0.447309 -0.609064 0.000000 3 8 0 0.447309 -1.743960 0.000000 4 1 0 -0.119594 -2.530728 0.000000 5 1 0 -1.075913 -0.619513 0.892624 6 1 0 -1.075913 -0.619513 -0.892624 7 8 0 -0.447309 1.743960 0.000000 8 1 0 0.119594 2.530728 0.000000 9 1 0 1.075913 0.619513 0.892624 10 1 0 1.075913 0.619513 -0.892624 --------------------------------------------------------------------- Rotational constants (GHZ): 29.7777538 4.0108209 3.7010144 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.8296589079 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 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= 144 RedAO= T EigKep= 8.37D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105281/Gau-465082.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 -0.000000 0.000000 -0.005274 Ang= -0.60 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (AU) (BG) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=68411939. 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) = -230.334976391 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0038 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 -0.017306244 0.000000000 0.001547361 2 6 0.017306244 0.000000000 -0.001547361 3 8 -0.009895479 0.000000000 0.010872467 4 1 0.004694132 0.000000000 -0.006522654 5 1 -0.002158998 0.000646615 -0.000504827 6 1 -0.002158998 -0.000646615 -0.000504827 7 8 0.009895479 0.000000000 -0.010872467 8 1 -0.004694132 0.000000000 0.006522654 9 1 0.002158998 0.000646615 0.000504827 10 1 0.002158998 -0.000646615 0.000504827 ------------------------------------------------------------------- Cartesian Forces: Max 0.017306244 RMS 0.006289037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008318698 RMS 0.003200958 Search for a local minimum. Step number 2 out of a maximum of 48 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.82D-02 DEPred=-1.84D-02 R= 9.92D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1245D-01 Trust test= 9.92D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.00369 0.05434 0.05434 Eigenvalues --- 0.05729 0.05809 0.10533 0.10552 0.13267 Eigenvalues --- 0.13267 0.16000 0.16648 0.21984 0.23372 Eigenvalues --- 0.28786 0.32377 0.32555 0.34751 0.34813 Eigenvalues --- 0.34813 0.34813 0.38527 0.39877 RFO step: Lambda=-2.09741136D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.00957. Iteration 1 RMS(Cart)= 0.01633627 RMS(Int)= 0.00035228 Iteration 2 RMS(Cart)= 0.00046599 RMS(Int)= 0.00017351 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00017351 ClnCor: largest displacement from symmetrization is 7.83D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85604 0.00154 -0.00052 0.00227 0.00176 2.85779 R2 2.73085 -0.00367 -0.00099 -0.01742 -0.01841 2.71244 R3 2.06320 0.00137 0.00003 0.00416 0.00419 2.06740 R4 2.06320 0.00137 0.00003 0.00416 0.00419 2.06740 R5 2.73085 -0.00367 -0.00099 -0.01742 -0.01841 2.71244 R6 2.06320 0.00137 0.00003 0.00416 0.00419 2.06740 R7 2.06320 0.00137 0.00003 0.00416 0.00419 2.06740 R8 1.83253 -0.00663 -0.00145 -0.02567 -0.02712 1.80541 R9 1.83253 -0.00663 -0.00145 -0.02567 -0.02712 1.80541 A1 1.84058 0.00623 -0.00067 0.02982 0.02914 1.86973 A2 1.92679 -0.00243 0.00015 -0.01576 -0.01591 1.91088 A3 1.92679 -0.00243 0.00015 -0.01576 -0.01591 1.91088 A4 1.92721 -0.00085 0.00016 0.00854 0.00880 1.93600 A5 1.92721 -0.00085 0.00016 0.00854 0.00880 1.93600 A6 1.91436 0.00044 0.00004 -0.01393 -0.01429 1.90006 A7 1.84058 0.00623 -0.00067 0.02982 0.02914 1.86973 A8 1.92679 -0.00243 0.00015 -0.01576 -0.01591 1.91088 A9 1.92679 -0.00243 0.00015 -0.01576 -0.01591 1.91088 A10 1.92721 -0.00085 0.00016 0.00854 0.00880 1.93600 A11 1.92721 -0.00085 0.00016 0.00854 0.00880 1.93600 A12 1.91436 0.00044 0.00004 -0.01393 -0.01429 1.90006 A13 1.84966 0.00832 -0.00058 0.04850 0.04792 1.89757 A14 1.84966 0.00832 -0.00058 0.04850 0.04792 1.89757 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05980 0.00133 -0.00012 0.01920 0.01892 -1.04088 D3 1.05980 -0.00133 0.00012 -0.01920 -0.01892 1.04088 D4 -1.05980 0.00133 -0.00012 0.01920 0.01892 -1.04088 D5 1.02199 0.00266 -0.00024 0.03840 0.03784 1.05982 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D7 1.05980 -0.00133 0.00012 -0.01920 -0.01892 1.04088 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.02199 -0.00266 0.00024 -0.03840 -0.03784 -1.05982 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.06008 -0.00029 0.00012 -0.00308 -0.00312 1.05697 D12 -1.06008 0.00029 -0.00012 0.00308 0.00312 -1.05697 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.06008 -0.00029 0.00012 -0.00308 -0.00312 1.05697 D15 -1.06008 0.00029 -0.00012 0.00308 0.00312 -1.05697 Item Value Threshold Converged? Maximum Force 0.008319 0.000450 NO RMS Force 0.003201 0.000300 NO Maximum Displacement 0.047294 0.001800 NO RMS Displacement 0.016122 0.001200 NO Predicted change in Energy=-1.058550D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.014516 0.000000 0.014000 2 6 0 -0.014516 0.000000 1.526000 3 8 0 1.348822 0.000000 1.974966 4 1 0 1.357084 0.000000 2.930313 5 1 0 -0.542735 0.889913 1.880849 6 1 0 -0.542735 -0.889913 1.880849 7 8 0 -1.348822 0.000000 -0.434966 8 1 0 -1.357084 0.000000 -1.390313 9 1 0 0.542735 0.889913 -0.340849 10 1 0 0.542735 -0.889913 -0.340849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512279 0.000000 3 O 2.371868 1.435361 0.000000 4 H 3.210509 1.963003 0.955383 0.000000 5 H 2.141868 1.094020 2.092556 2.345769 0.000000 6 H 2.141868 1.094020 2.092556 2.345769 1.779826 7 O 1.435361 2.371868 3.617326 4.318220 2.608586 8 H 1.963003 3.210509 4.318220 5.102403 3.486490 9 H 1.094020 2.141868 2.608586 3.486490 2.472689 10 H 1.094020 2.141868 2.608586 3.486490 3.046633 6 7 8 9 10 6 H 0.000000 7 O 2.608586 0.000000 8 H 3.486490 0.955383 0.000000 9 H 3.046633 2.092556 2.345769 0.000000 10 H 2.472689 2.092556 2.345769 1.779826 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.437293 0.616864 0.000000 2 6 0 -0.437293 -0.616864 0.000000 3 8 0 0.437293 -1.755004 0.000000 4 1 0 -0.093312 -2.549495 0.000000 5 1 0 -1.073626 -0.613087 0.889913 6 1 0 -1.073626 -0.613087 -0.889913 7 8 0 -0.437293 1.755004 0.000000 8 1 0 0.093312 2.549495 0.000000 9 1 0 1.073626 0.613087 0.889913 10 1 0 1.073626 0.613087 -0.889913 --------------------------------------------------------------------- Rotational constants (GHZ): 30.6030294 3.9630944 3.6714732 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.9115049424 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 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= 144 RedAO= T EigKep= 8.54D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105281/Gau-465082.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000820 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=68411939. 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) = -230.335918025 A.U. after 8 cycles NFock= 8 Conv=0.53D-08 -V/T= 2.0036 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004698745 0.000000000 -0.002543333 2 6 0.004698745 0.000000000 0.002543333 3 8 -0.003916160 0.000000000 -0.008721478 4 1 0.000038769 -0.000000000 0.006751706 5 1 -0.000841984 0.000276299 0.000289608 6 1 -0.000841984 -0.000276299 0.000289608 7 8 0.003916160 -0.000000000 0.008721478 8 1 -0.000038769 0.000000000 -0.006751706 9 1 0.000841984 0.000276299 -0.000289608 10 1 0.000841984 -0.000276299 -0.000289608 ------------------------------------------------------------------- Cartesian Forces: Max 0.008721478 RMS 0.003339387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006751679 RMS 0.001894108 Search for a local minimum. Step number 3 out of a maximum of 48 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= -9.42D-04 DEPred=-1.06D-03 R= 8.90D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 8.4853D-01 3.6221D-01 Trust test= 8.90D-01 RLast= 1.21D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.00369 0.05241 0.05241 Eigenvalues --- 0.05554 0.05856 0.10444 0.10610 0.13403 Eigenvalues --- 0.13403 0.15517 0.16000 0.21996 0.23118 Eigenvalues --- 0.28428 0.31747 0.32377 0.34813 0.34813 Eigenvalues --- 0.34813 0.34877 0.39877 0.53320 RFO step: Lambda=-2.84975809D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of -0.09523. Iteration 1 RMS(Cart)= 0.00376020 RMS(Int)= 0.00002419 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00001493 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001493 ClnCor: largest displacement from symmetrization is 8.82D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85779 0.00117 -0.00017 0.00361 0.00345 2.86124 R2 2.71244 -0.00430 0.00175 -0.01602 -0.01427 2.69817 R3 2.06740 0.00073 -0.00040 0.00270 0.00230 2.06970 R4 2.06740 0.00073 -0.00040 0.00270 0.00230 2.06970 R5 2.71244 -0.00430 0.00175 -0.01602 -0.01427 2.69817 R6 2.06740 0.00073 -0.00040 0.00270 0.00230 2.06970 R7 2.06740 0.00073 -0.00040 0.00270 0.00230 2.06970 R8 1.80541 0.00675 0.00258 0.00859 0.01118 1.81659 R9 1.80541 0.00675 0.00258 0.00859 0.01118 1.81659 A1 1.86973 -0.00116 -0.00278 0.00134 -0.00144 1.86829 A2 1.91088 0.00026 0.00152 -0.00261 -0.00107 1.90981 A3 1.91088 0.00026 0.00152 -0.00261 -0.00107 1.90981 A4 1.93600 0.00055 -0.00084 0.00528 0.00443 1.94043 A5 1.93600 0.00055 -0.00084 0.00528 0.00443 1.94043 A6 1.90006 -0.00045 0.00136 -0.00669 -0.00530 1.89476 A7 1.86973 -0.00116 -0.00278 0.00134 -0.00144 1.86829 A8 1.91088 0.00026 0.00152 -0.00261 -0.00107 1.90981 A9 1.91088 0.00026 0.00152 -0.00261 -0.00107 1.90981 A10 1.93600 0.00055 -0.00084 0.00528 0.00443 1.94043 A11 1.93600 0.00055 -0.00084 0.00528 0.00443 1.94043 A12 1.90006 -0.00045 0.00136 -0.00669 -0.00530 1.89476 A13 1.89757 -0.00004 -0.00456 0.00898 0.00442 1.90199 A14 1.89757 -0.00004 -0.00456 0.00898 0.00442 1.90199 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04088 0.00012 -0.00180 0.00566 0.00387 -1.03701 D3 1.04088 -0.00012 0.00180 -0.00566 -0.00387 1.03701 D4 -1.04088 0.00012 -0.00180 0.00566 0.00387 -1.03701 D5 1.05982 0.00024 -0.00360 0.01132 0.00774 1.06757 D6 -3.14159 -0.00000 -0.00000 0.00000 -0.00000 -3.14159 D7 1.04088 -0.00012 0.00180 -0.00566 -0.00387 1.03701 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.05982 -0.00024 0.00360 -0.01132 -0.00774 -1.06757 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05697 0.00009 0.00030 -0.00066 -0.00035 1.05662 D12 -1.05697 -0.00009 -0.00030 0.00066 0.00035 -1.05662 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.05697 0.00009 0.00030 -0.00066 -0.00035 1.05662 D15 -1.05697 -0.00009 -0.00030 0.00066 0.00035 -1.05662 Item Value Threshold Converged? Maximum Force 0.006752 0.000450 NO RMS Force 0.001894 0.000300 NO Maximum Displacement 0.009784 0.001800 NO RMS Displacement 0.003762 0.001200 NO Predicted change in Energy=-1.531138D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013531 0.000000 0.013070 2 6 0 -0.013531 0.000000 1.526930 3 8 0 1.343862 0.000000 1.969788 4 1 0 1.359079 0.000000 2.930965 5 1 0 -0.545490 0.889211 1.881707 6 1 0 -0.545490 -0.889211 1.881707 7 8 0 -1.343862 0.000000 -0.429788 8 1 0 -1.359079 0.000000 -1.390965 9 1 0 0.545490 0.889211 -0.341707 10 1 0 0.545490 -0.889211 -0.341707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514103 0.000000 3 O 2.366121 1.427809 0.000000 4 H 3.213193 1.963510 0.961297 0.000000 5 H 2.143597 1.095237 2.090001 2.349260 0.000000 6 H 2.143597 1.095237 2.090001 2.349260 1.778422 7 O 1.427809 2.366121 3.603030 4.312835 2.602135 8 H 1.963510 3.213193 4.312835 5.105630 3.487550 9 H 1.095237 2.143597 2.602135 3.487550 2.476653 10 H 1.095237 2.143597 2.602135 3.487550 3.049032 6 7 8 9 10 6 H 0.000000 7 O 2.602135 0.000000 8 H 3.487550 0.961297 0.000000 9 H 3.049032 2.090001 2.349260 0.000000 10 H 2.476653 2.090001 2.349260 1.778422 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436767 0.618354 0.000000 2 6 0 -0.436767 -0.618354 0.000000 3 8 0 0.436767 -1.747767 -0.000000 4 1 0 -0.091063 -2.551190 -0.000000 5 1 0 -1.076154 -0.612655 0.889211 6 1 0 -1.076154 -0.612655 -0.889211 7 8 0 -0.436767 1.747767 -0.000000 8 1 0 0.091063 2.551190 -0.000000 9 1 0 1.076154 0.612655 0.889211 10 1 0 1.076154 0.612655 -0.889211 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5808937 3.9874236 3.6917502 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1243569213 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 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= 144 RedAO= T EigKep= 8.62D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105281/Gau-465082.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000328 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=68411939. 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) = -230.336089453 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0037 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 -0.001132538 0.000000000 -0.001088337 2 6 0.001132538 -0.000000000 0.001088337 3 8 -0.000120309 0.000000000 -0.000906432 4 1 -0.000098488 -0.000000000 0.000583928 5 1 -0.000419003 0.000061914 -0.000008004 6 1 -0.000419003 -0.000061914 -0.000008004 7 8 0.000120309 -0.000000000 0.000906432 8 1 0.000098488 -0.000000000 -0.000583928 9 1 0.000419003 0.000061914 0.000008004 10 1 0.000419003 -0.000061914 0.000008004 ------------------------------------------------------------------- Cartesian Forces: Max 0.001132538 RMS 0.000517224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000748220 RMS 0.000245735 Search for a local minimum. Step number 4 out of a maximum of 48 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= -1.71D-04 DEPred=-1.53D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-02 DXNew= 8.4853D-01 9.7353D-02 Trust test= 1.12D+00 RLast= 3.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.00369 0.04996 0.05239 Eigenvalues --- 0.05239 0.05874 0.10224 0.10580 0.13398 Eigenvalues --- 0.13398 0.16000 0.16217 0.21982 0.23501 Eigenvalues --- 0.27563 0.32377 0.32583 0.34813 0.34813 Eigenvalues --- 0.34813 0.35199 0.39877 0.51245 RFO step: Lambda=-9.49516328D-06 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.13774. Iteration 1 RMS(Cart)= 0.00141637 RMS(Int)= 0.00000417 Iteration 2 RMS(Cart)= 0.00000296 RMS(Int)= 0.00000288 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000288 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86124 0.00075 0.00047 0.00256 0.00304 2.86428 R2 2.69817 -0.00031 -0.00197 -0.00015 -0.00212 2.69605 R3 2.06970 0.00025 0.00032 0.00068 0.00099 2.07069 R4 2.06970 0.00025 0.00032 0.00068 0.00099 2.07069 R5 2.69817 -0.00031 -0.00197 -0.00015 -0.00212 2.69605 R6 2.06970 0.00025 0.00032 0.00068 0.00099 2.07069 R7 2.06970 0.00025 0.00032 0.00068 0.00099 2.07069 R8 1.81659 0.00058 0.00154 -0.00042 0.00112 1.81771 R9 1.81659 0.00058 0.00154 -0.00042 0.00112 1.81771 A1 1.86829 -0.00018 -0.00020 0.00028 0.00008 1.86837 A2 1.90981 -0.00008 -0.00015 -0.00150 -0.00165 1.90815 A3 1.90981 -0.00008 -0.00015 -0.00150 -0.00165 1.90815 A4 1.94043 0.00023 0.00061 0.00252 0.00313 1.94356 A5 1.94043 0.00023 0.00061 0.00252 0.00313 1.94356 A6 1.89476 -0.00013 -0.00073 -0.00237 -0.00311 1.89165 A7 1.86829 -0.00018 -0.00020 0.00028 0.00008 1.86837 A8 1.90981 -0.00008 -0.00015 -0.00150 -0.00165 1.90815 A9 1.90981 -0.00008 -0.00015 -0.00150 -0.00165 1.90815 A10 1.94043 0.00023 0.00061 0.00252 0.00313 1.94356 A11 1.94043 0.00023 0.00061 0.00252 0.00313 1.94356 A12 1.89476 -0.00013 -0.00073 -0.00237 -0.00311 1.89165 A13 1.90199 -0.00020 0.00061 -0.00104 -0.00044 1.90156 A14 1.90199 -0.00020 0.00061 -0.00104 -0.00044 1.90156 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.03701 0.00013 0.00053 0.00234 0.00287 -1.03414 D3 1.03701 -0.00013 -0.00053 -0.00234 -0.00287 1.03414 D4 -1.03701 0.00013 0.00053 0.00234 0.00287 -1.03414 D5 1.06757 0.00025 0.00107 0.00468 0.00574 1.07331 D6 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D7 1.03701 -0.00013 -0.00053 -0.00234 -0.00287 1.03414 D8 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D9 -1.06757 -0.00025 -0.00107 -0.00468 -0.00574 -1.07331 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05662 0.00007 -0.00005 0.00022 0.00017 1.05679 D12 -1.05662 -0.00007 0.00005 -0.00022 -0.00017 -1.05679 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.05662 0.00007 -0.00005 0.00022 0.00017 1.05679 D15 -1.05662 -0.00007 0.00005 -0.00022 -0.00017 -1.05679 Item Value Threshold Converged? Maximum Force 0.000748 0.000450 NO RMS Force 0.000246 0.000300 YES Maximum Displacement 0.003521 0.001800 NO RMS Displacement 0.001416 0.001200 NO Predicted change in Energy=-7.270721D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012704 0.000000 0.012251 2 6 0 -0.012704 -0.000000 1.527749 3 8 0 1.344079 0.000000 1.968861 4 1 0 1.359878 0.000000 2.930621 5 1 0 -0.547353 0.888642 1.881528 6 1 0 -0.547353 -0.888642 1.881528 7 8 0 -1.344079 -0.000000 -0.428861 8 1 0 -1.359878 -0.000000 -1.390621 9 1 0 0.547353 0.888642 -0.341528 10 1 0 0.547353 -0.888642 -0.341528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515710 0.000000 3 O 2.366618 1.426689 0.000000 4 H 3.214305 1.962659 0.961890 0.000000 5 H 2.144188 1.095762 2.091609 2.351130 0.000000 6 H 2.144188 1.095762 2.091609 2.351130 1.777284 7 O 1.426689 2.366618 3.602120 4.312482 2.600453 8 H 1.962659 3.214305 4.312482 5.105899 3.486666 9 H 1.095762 2.144188 2.600453 3.486666 2.477975 10 H 1.095762 2.144188 2.600453 3.486666 3.049442 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 3.486666 0.961890 0.000000 9 H 3.049442 2.091609 2.351130 0.000000 10 H 2.477975 2.091609 2.351130 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436785 0.619325 -0.000000 2 6 0 -0.436785 -0.619325 -0.000000 3 8 0 0.436785 -1.747294 0.000000 4 1 0 -0.091206 -2.551320 0.000000 5 1 0 -1.077833 -0.611038 0.888642 6 1 0 -1.077833 -0.611038 -0.888642 7 8 0 -0.436785 1.747294 0.000000 8 1 0 0.091206 2.551320 0.000000 9 1 0 1.077833 0.611038 0.888642 10 1 0 1.077833 0.611038 -0.888642 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5543947 3.9886101 3.6921605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1225856914 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 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= 144 RedAO= T EigKep= 8.66D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105281/Gau-465082.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000019 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=68411939. 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) = -230.336096480 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0037 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 0.000024007 0.000000000 -0.000028942 2 6 -0.000024007 0.000000000 0.000028942 3 8 -0.000023223 0.000000000 -0.000000096 4 1 -0.000013102 0.000000000 0.000009136 5 1 0.000027841 0.000011350 0.000021343 6 1 0.000027841 -0.000011350 0.000021343 7 8 0.000023223 0.000000000 0.000000096 8 1 0.000013102 0.000000000 -0.000009136 9 1 -0.000027841 0.000011350 -0.000021343 10 1 -0.000027841 -0.000011350 -0.000021343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028942 RMS 0.000018124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080607 RMS 0.000022947 Search for a local minimum. Step number 5 out of a maximum of 48 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= -7.03D-06 DEPred=-7.27D-06 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 1.39D-02 DXNew= 8.4853D-01 4.1724D-02 Trust test= 9.67D-01 RLast= 1.39D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.00369 0.05233 0.05233 Eigenvalues --- 0.05263 0.05892 0.10498 0.10562 0.13399 Eigenvalues --- 0.13399 0.16000 0.16143 0.21976 0.23219 Eigenvalues --- 0.26593 0.32377 0.32891 0.34813 0.34813 Eigenvalues --- 0.34813 0.35362 0.39877 0.50238 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-1.27862176D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.94272 0.05728 Iteration 1 RMS(Cart)= 0.00028145 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 1.19D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.00008 -0.00017 0.00046 0.00028 2.86456 R2 2.69605 -0.00003 0.00012 -0.00016 -0.00004 2.69601 R3 2.07069 0.00000 -0.00006 0.00006 0.00000 2.07069 R4 2.07069 0.00000 -0.00006 0.00006 0.00000 2.07069 R5 2.69605 -0.00003 0.00012 -0.00016 -0.00004 2.69601 R6 2.07069 0.00000 -0.00006 0.00006 0.00000 2.07069 R7 2.07069 0.00000 -0.00006 0.00006 0.00000 2.07069 R8 1.81771 0.00001 -0.00006 0.00008 0.00002 1.81773 R9 1.81771 0.00001 -0.00006 0.00008 0.00002 1.81773 A1 1.86837 0.00003 -0.00000 0.00012 0.00012 1.86849 A2 1.90815 0.00001 0.00009 0.00009 0.00018 1.90834 A3 1.90815 0.00001 0.00009 0.00009 0.00018 1.90834 A4 1.94356 -0.00003 -0.00018 -0.00012 -0.00030 1.94326 A5 1.94356 -0.00003 -0.00018 -0.00012 -0.00030 1.94326 A6 1.89165 0.00001 0.00018 -0.00005 0.00013 1.89178 A7 1.86837 0.00003 -0.00000 0.00012 0.00012 1.86849 A8 1.90815 0.00001 0.00009 0.00009 0.00018 1.90834 A9 1.90815 0.00001 0.00009 0.00009 0.00018 1.90834 A10 1.94356 -0.00003 -0.00018 -0.00012 -0.00030 1.94326 A11 1.94356 -0.00003 -0.00018 -0.00012 -0.00030 1.94326 A12 1.89165 0.00001 0.00018 -0.00005 0.00013 1.89178 A13 1.90156 -0.00002 0.00002 -0.00019 -0.00016 1.90140 A14 1.90156 -0.00002 0.00002 -0.00019 -0.00016 1.90140 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03414 -0.00001 -0.00016 -0.00002 -0.00019 -1.03433 D3 1.03414 0.00001 0.00016 0.00002 0.00019 1.03433 D4 -1.03414 -0.00001 -0.00016 -0.00002 -0.00019 -1.03433 D5 1.07331 -0.00002 -0.00033 -0.00005 -0.00038 1.07293 D6 -3.14159 -0.00000 -0.00000 -0.00000 -0.00000 3.14159 D7 1.03414 0.00001 0.00016 0.00002 0.00019 1.03433 D8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D9 -1.07331 0.00002 0.00033 0.00005 0.00038 -1.07293 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.05679 -0.00002 -0.00001 -0.00011 -0.00012 1.05667 D12 -1.05679 0.00002 0.00001 0.00011 0.00012 -1.05667 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 1.05679 -0.00002 -0.00001 -0.00011 -0.00012 1.05667 D15 -1.05679 0.00002 0.00001 0.00011 0.00012 -1.05667 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000564 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-6.392970D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4267 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4267 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.0497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3292 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3292 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.3579 -DE/DX = 0.0 ! ! A5 A(7,1,10) 111.3579 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0497 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.3292 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.3292 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.3579 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.3579 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.3837 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9513 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.9513 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.252 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.252 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.252 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 61.496 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.252 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -61.496 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 60.5498 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -60.5498 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 60.5498 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -60.5498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012704 -0.000000 0.012251 2 6 0 -0.012704 0.000000 1.527749 3 8 0 1.344079 -0.000000 1.968861 4 1 0 1.359878 0.000000 2.930621 5 1 0 -0.547353 0.888642 1.881528 6 1 0 -0.547353 -0.888642 1.881528 7 8 0 -1.344079 0.000000 -0.428861 8 1 0 -1.359878 -0.000000 -1.390621 9 1 0 0.547353 0.888642 -0.341528 10 1 0 0.547353 -0.888642 -0.341528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515710 0.000000 3 O 2.366618 1.426689 0.000000 4 H 3.214305 1.962659 0.961890 0.000000 5 H 2.144188 1.095762 2.091609 2.351130 0.000000 6 H 2.144188 1.095762 2.091609 2.351130 1.777284 7 O 1.426689 2.366618 3.602120 4.312482 2.600453 8 H 1.962659 3.214305 4.312482 5.105899 3.486666 9 H 1.095762 2.144188 2.600453 3.486666 2.477975 10 H 1.095762 2.144188 2.600453 3.486666 3.049442 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 3.486666 0.961890 0.000000 9 H 3.049442 2.091609 2.351130 0.000000 10 H 2.477975 2.091609 2.351130 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436785 0.619325 -0.000000 2 6 0 -0.436785 -0.619325 -0.000000 3 8 0 0.436785 -1.747294 0.000000 4 1 0 -0.091206 -2.551320 0.000000 5 1 0 -1.077833 -0.611038 0.888642 6 1 0 -1.077833 -0.611038 -0.888642 7 8 0 -0.436785 1.747294 -0.000000 8 1 0 0.091206 2.551320 -0.000000 9 1 0 1.077833 0.611038 0.888642 10 1 0 1.077833 0.611038 -0.888642 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5543947 3.9886101 3.6921605 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13072 -19.13072 -10.21899 -10.21874 -1.03536 Alpha occ. eigenvalues -- -1.02470 -0.74799 -0.61484 -0.54694 -0.49128 Alpha occ. eigenvalues -- -0.48992 -0.42542 -0.40522 -0.36891 -0.33667 Alpha occ. eigenvalues -- -0.28608 -0.28568 Alpha virt. eigenvalues -- -0.00533 0.00160 0.03526 0.04304 0.05542 Alpha virt. eigenvalues -- 0.07233 0.07450 0.12445 0.14097 0.14827 Alpha virt. eigenvalues -- 0.15610 0.16912 0.17564 0.17772 0.19859 Alpha virt. eigenvalues -- 0.22380 0.23105 0.23427 0.24964 0.25319 Alpha virt. eigenvalues -- 0.25732 0.31850 0.31922 0.32497 0.36308 Alpha virt. eigenvalues -- 0.40738 0.41865 0.47074 0.50182 0.54431 Alpha virt. eigenvalues -- 0.55191 0.58168 0.60520 0.61554 0.63924 Alpha virt. eigenvalues -- 0.64890 0.65160 0.68586 0.77539 0.81242 Alpha virt. eigenvalues -- 0.86581 0.94048 0.97763 0.98607 0.99840 Alpha virt. eigenvalues -- 1.00469 1.04232 1.07035 1.11893 1.13599 Alpha virt. eigenvalues -- 1.18372 1.19769 1.23373 1.26702 1.28597 Alpha virt. eigenvalues -- 1.38904 1.40810 1.48213 1.48960 1.52561 Alpha virt. eigenvalues -- 1.54556 1.54651 1.62803 1.70798 1.73910 Alpha virt. eigenvalues -- 1.74863 1.76194 1.86159 1.98734 2.04842 Alpha virt. eigenvalues -- 2.07996 2.08198 2.12727 2.20409 2.21175 Alpha virt. eigenvalues -- 2.21384 2.26128 2.29814 2.34057 2.37236 Alpha virt. eigenvalues -- 2.42628 2.44723 2.50602 2.59845 2.64592 Alpha virt. eigenvalues -- 2.72688 2.72997 2.73247 2.82465 2.92383 Alpha virt. eigenvalues -- 3.00139 3.14576 3.24700 3.26410 3.34019 Alpha virt. eigenvalues -- 3.40748 3.42719 3.46041 3.48505 3.56908 Alpha virt. eigenvalues -- 3.57518 3.59445 3.83437 3.93887 4.18252 Alpha virt. eigenvalues -- 4.22563 4.47559 4.98243 5.01941 5.35282 Alpha virt. eigenvalues -- 5.38621 5.77039 5.80638 6.84489 6.89395 Alpha virt. eigenvalues -- 6.95890 7.00940 7.01246 7.01271 7.13959 Alpha virt. eigenvalues -- 7.16155 7.30495 7.34108 23.90778 23.96978 Alpha virt. eigenvalues -- 49.93104 49.94295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967950 0.176551 -0.112615 0.017306 -0.057745 -0.057745 2 C 0.176551 4.967950 0.241581 -0.018698 0.441118 0.441118 3 O -0.112615 0.241581 8.127848 0.256035 -0.040844 -0.040844 4 H 0.017306 -0.018698 0.256035 0.494029 -0.007156 -0.007156 5 H -0.057745 0.441118 -0.040844 -0.007156 0.609499 -0.056269 6 H -0.057745 0.441118 -0.040844 -0.007156 -0.056269 0.609499 7 O 0.241581 -0.112615 0.005447 -0.000463 0.004906 0.004906 8 H -0.018698 0.017306 -0.000463 0.000038 -0.000682 -0.000682 9 H 0.441118 -0.057745 0.004906 -0.000682 -0.009789 0.008288 10 H 0.441118 -0.057745 0.004906 -0.000682 0.008288 -0.009789 7 8 9 10 1 C 0.241581 -0.018698 0.441118 0.441118 2 C -0.112615 0.017306 -0.057745 -0.057745 3 O 0.005447 -0.000463 0.004906 0.004906 4 H -0.000463 0.000038 -0.000682 -0.000682 5 H 0.004906 -0.000682 -0.009789 0.008288 6 H 0.004906 -0.000682 0.008288 -0.009789 7 O 8.127848 0.256035 -0.040844 -0.040844 8 H 0.256035 0.494029 -0.007156 -0.007156 9 H -0.040844 -0.007156 0.609499 -0.056269 10 H -0.040844 -0.007156 -0.056269 0.609499 Mulliken charges: 1 1 C -0.038821 2 C -0.038821 3 O -0.445958 4 H 0.267429 5 H 0.108675 6 H 0.108675 7 O -0.445958 8 H 0.267429 9 H 0.108675 10 H 0.108675 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178530 2 C 0.178530 3 O -0.178530 7 O -0.178530 Electronic spatial extent (au): = 343.4842 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9939 YY= -19.4727 ZZ= -25.8599 XY= 6.8081 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8851 YY= 4.6361 ZZ= -1.7510 XY= 6.8081 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.4135 YYYY= -198.5464 ZZZZ= -39.5959 XXXY= 14.8475 XXXZ= -0.0000 YYYX= 35.6487 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -68.5201 XXZZ= -17.9749 YYZZ= -61.3718 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 6.3894 N-N= 1.301225856914D+02 E-N=-8.012697090736D+02 KE= 2.294897447164D+02 Symmetry AG KE= 1.096496329391D+02 Symmetry BG KE= 6.705041402196D+00 Symmetry AU KE= 6.680814847718D+00 Symmetry BU KE= 1.064542555273D+02 B after Tr= 0.001228 0.000000 0.000001 Rot= 1.000000 -0.000000 0.000422 -0.000000 Ang= 0.05 deg. Final structure in terms of initial Z-matrix: C C,1,B1 O,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,2,B4,1,A3,3,D2,0 H,2,B5,1,A4,3,D3,0 O,1,B6,2,A5,3,D4,0 H,7,B7,1,A6,2,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.51571014 B2=1.42668873 B3=0.96188966 B4=1.09576205 B5=1.09576205 B6=1.42668873 B7=0.96188966 B8=1.09576205 B9=1.09576205 A1=107.04971722 A2=108.95126428 A3=109.32919028 A4=109.32919028 A5=107.04971722 A6=108.95126428 A7=109.32919028 A8=109.32919028 D1=180. D2=120.74800267 D3=-120.74800267 D4=180. D5=180. D6=-59.25199733 D7=59.25199733 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C2H6O2\BESSELMAN\08-Feb -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C2H6O2 1,2 -ethanediol\\0,1\C,0.0127036925,0.,0.0122514126\C,-0.0127036925,0.,1.5 277485874\O,1.3440794613,0.,1.9688610503\H,1.3598775753,0.,2.930620970 1\H,-0.5473534551,0.8886417535,1.8815280865\H,-0.5473534551,-0.8886417 535,1.8815280865\O,-1.3440794613,0.,-0.4288610503\H,-1.3598775753,0.,- 1.3906209701\H,0.5473534551,0.8886417535,-0.3415280865\H,0.5473534551, -0.8886417535,-0.3415280865\\Version=ES64L-G16RevC.01\State=1-AG\HF=-2 30.3360965\RMSD=2.899e-09\RMSF=1.812e-05\Dipole=0.,0.,0.\Quadrupole=-5 .0837005,-1.3018579,6.3855584,0.,0.7429295,0.\PG=C02H [SGH(C2H2O2),X(H 4)]\\@ The archive entry for this job was punched. I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN Job cpu time: 0 days 0 hours 0 minutes 51.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 51.7 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:27:43 2024. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/105281/Gau-465082.chk" --------------------- C2H6O2 1,2-ethanediol --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0127036925,0.,0.0122514126 C,0,-0.0127036925,0.,1.5277485874 O,0,1.3440794613,0.,1.9688610503 H,0,1.3598775753,0.,2.9306209701 H,0,-0.5473534551,0.8886417535,1.8815280865 H,0,-0.5473534551,-0.8886417535,1.8815280865 O,0,-1.3440794613,0.,-0.4288610503 H,0,-1.3598775753,0.,-1.3906209701 H,0,0.5473534551,0.8886417535,-0.3415280865 H,0,0.5473534551,-0.8886417535,-0.3415280865 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.4267 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0958 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0958 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4267 calculate D2E/DX2 analytically ! ! R6 R(2,5) 1.0958 calculate D2E/DX2 analytically ! ! R7 R(2,6) 1.0958 calculate D2E/DX2 analytically ! ! R8 R(3,4) 0.9619 calculate D2E/DX2 analytically ! ! R9 R(7,8) 0.9619 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.0497 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 109.3292 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.3292 calculate D2E/DX2 analytically ! ! A4 A(7,1,9) 111.3579 calculate D2E/DX2 analytically ! ! A5 A(7,1,10) 111.3579 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 108.3837 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.0497 calculate D2E/DX2 analytically ! ! A8 A(1,2,5) 109.3292 calculate D2E/DX2 analytically ! ! A9 A(1,2,6) 109.3292 calculate D2E/DX2 analytically ! ! A10 A(3,2,5) 111.3579 calculate D2E/DX2 analytically ! ! A11 A(3,2,6) 111.3579 calculate D2E/DX2 analytically ! ! A12 A(5,2,6) 108.3837 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 108.9513 calculate D2E/DX2 analytically ! ! A14 A(1,7,8) 108.9513 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,5) -59.252 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,6) 59.252 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,3) -59.252 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,5) 61.496 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(10,1,2,3) 59.252 calculate D2E/DX2 analytically ! ! D8 D(10,1,2,5) 180.0 calculate D2E/DX2 analytically ! ! D9 D(10,1,2,6) -61.496 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(9,1,7,8) 60.5498 calculate D2E/DX2 analytically ! ! D12 D(10,1,7,8) -60.5498 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D14 D(5,2,3,4) 60.5498 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -60.5498 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 0.012704 -0.000000 0.012251 2 6 0 -0.012704 0.000000 1.527749 3 8 0 1.344079 -0.000000 1.968861 4 1 0 1.359878 0.000000 2.930621 5 1 0 -0.547353 0.888642 1.881528 6 1 0 -0.547353 -0.888642 1.881528 7 8 0 -1.344079 0.000000 -0.428861 8 1 0 -1.359878 -0.000000 -1.390621 9 1 0 0.547353 0.888642 -0.341528 10 1 0 0.547353 -0.888642 -0.341528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515710 0.000000 3 O 2.366618 1.426689 0.000000 4 H 3.214305 1.962659 0.961890 0.000000 5 H 2.144188 1.095762 2.091609 2.351130 0.000000 6 H 2.144188 1.095762 2.091609 2.351130 1.777284 7 O 1.426689 2.366618 3.602120 4.312482 2.600453 8 H 1.962659 3.214305 4.312482 5.105899 3.486666 9 H 1.095762 2.144188 2.600453 3.486666 2.477975 10 H 1.095762 2.144188 2.600453 3.486666 3.049442 6 7 8 9 10 6 H 0.000000 7 O 2.600453 0.000000 8 H 3.486666 0.961890 0.000000 9 H 3.049442 2.091609 2.351130 0.000000 10 H 2.477975 2.091609 2.351130 1.777284 0.000000 Stoichiometry C2H6O2 Framework group C2H[SGH(C2H2O2),X(H4)] Deg. of freedom 8 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436785 0.619325 0.000000 2 6 0 -0.436785 -0.619325 -0.000000 3 8 0 0.436785 -1.747294 0.000000 4 1 0 -0.091206 -2.551320 0.000000 5 1 0 -1.077833 -0.611038 0.888642 6 1 0 -1.077833 -0.611038 -0.888642 7 8 0 -0.436785 1.747294 0.000000 8 1 0 0.091206 2.551320 0.000000 9 1 0 1.077833 0.611038 0.888642 10 1 0 1.077833 0.611038 -0.888642 --------------------------------------------------------------------- Rotational constants (GHZ): 30.5543947 3.9886101 3.6921605 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 53 symmetry adapted cartesian basis functions of AG symmetry. There are 23 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 53 symmetry adapted cartesian basis functions of BU symmetry. There are 49 symmetry adapted basis functions of AG symmetry. There are 23 symmetry adapted basis functions of BG symmetry. There are 23 symmetry adapted basis functions of AU symmetry. There are 49 symmetry adapted basis functions of BU symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 130.1225856914 Hartrees. NAtoms= 10 NActive= 10 NUniq= 4 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= 144 RedAO= T EigKep= 8.66D-05 NBF= 49 23 23 49 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 49 23 23 49 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105281/Gau-465082.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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=68411939. 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) = -230.336096480 A.U. after 1 cycles NFock= 1 Conv=0.51D-09 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 144 NOA= 17 NOB= 17 NVA= 127 NVB= 127 **** Warning!!: The largest alpha MO coefficient is 0.37529984D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 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=1111111111 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=68416496. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.44D-14 6.67D-09 XBig12= 2.00D+01 1.70D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.44D-14 6.67D-09 XBig12= 3.64D+00 6.16D-01. 15 vectors produced by pass 2 Test12= 1.44D-14 6.67D-09 XBig12= 1.50D-01 7.51D-02. 15 vectors produced by pass 3 Test12= 1.44D-14 6.67D-09 XBig12= 1.45D-03 5.07D-03. 15 vectors produced by pass 4 Test12= 1.44D-14 6.67D-09 XBig12= 8.19D-06 5.13D-04. 15 vectors produced by pass 5 Test12= 1.44D-14 6.67D-09 XBig12= 2.25D-08 2.09D-05. 9 vectors produced by pass 6 Test12= 1.44D-14 6.67D-09 XBig12= 4.95D-11 1.06D-06. 3 vectors produced by pass 7 Test12= 1.44D-14 6.67D-09 XBig12= 8.18D-14 4.09D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 102 with 15 vectors. Isotropic polarizability for W= 0.000000 35.53 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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (AG) (BG) (BU) (AG) (BG) (AU) Virtual (BU) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AG) (AU) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (BU) (AG) (BG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.13072 -19.13072 -10.21899 -10.21874 -1.03536 Alpha occ. eigenvalues -- -1.02470 -0.74799 -0.61484 -0.54694 -0.49128 Alpha occ. eigenvalues -- -0.48992 -0.42542 -0.40522 -0.36891 -0.33667 Alpha occ. eigenvalues -- -0.28608 -0.28568 Alpha virt. eigenvalues -- -0.00533 0.00160 0.03526 0.04304 0.05542 Alpha virt. eigenvalues -- 0.07233 0.07450 0.12445 0.14097 0.14827 Alpha virt. eigenvalues -- 0.15610 0.16912 0.17564 0.17772 0.19859 Alpha virt. eigenvalues -- 0.22380 0.23105 0.23427 0.24964 0.25319 Alpha virt. eigenvalues -- 0.25732 0.31850 0.31922 0.32497 0.36308 Alpha virt. eigenvalues -- 0.40738 0.41865 0.47074 0.50182 0.54431 Alpha virt. eigenvalues -- 0.55191 0.58168 0.60520 0.61554 0.63924 Alpha virt. eigenvalues -- 0.64890 0.65160 0.68586 0.77539 0.81242 Alpha virt. eigenvalues -- 0.86581 0.94048 0.97763 0.98607 0.99840 Alpha virt. eigenvalues -- 1.00469 1.04232 1.07035 1.11893 1.13599 Alpha virt. eigenvalues -- 1.18372 1.19769 1.23373 1.26702 1.28597 Alpha virt. eigenvalues -- 1.38904 1.40810 1.48213 1.48960 1.52561 Alpha virt. eigenvalues -- 1.54556 1.54651 1.62803 1.70798 1.73910 Alpha virt. eigenvalues -- 1.74863 1.76194 1.86159 1.98734 2.04842 Alpha virt. eigenvalues -- 2.07996 2.08198 2.12727 2.20409 2.21175 Alpha virt. eigenvalues -- 2.21384 2.26128 2.29814 2.34057 2.37236 Alpha virt. eigenvalues -- 2.42628 2.44723 2.50602 2.59845 2.64592 Alpha virt. eigenvalues -- 2.72688 2.72997 2.73247 2.82465 2.92383 Alpha virt. eigenvalues -- 3.00139 3.14576 3.24700 3.26410 3.34019 Alpha virt. eigenvalues -- 3.40748 3.42719 3.46041 3.48505 3.56908 Alpha virt. eigenvalues -- 3.57518 3.59445 3.83437 3.93887 4.18252 Alpha virt. eigenvalues -- 4.22563 4.47559 4.98243 5.01941 5.35282 Alpha virt. eigenvalues -- 5.38621 5.77039 5.80638 6.84489 6.89395 Alpha virt. eigenvalues -- 6.95890 7.00940 7.01246 7.01271 7.13959 Alpha virt. eigenvalues -- 7.16155 7.30495 7.34108 23.90777 23.96978 Alpha virt. eigenvalues -- 49.93104 49.94295 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.967950 0.176551 -0.112615 0.017306 -0.057745 -0.057745 2 C 0.176551 4.967950 0.241581 -0.018698 0.441118 0.441118 3 O -0.112615 0.241581 8.127848 0.256035 -0.040844 -0.040844 4 H 0.017306 -0.018698 0.256035 0.494029 -0.007156 -0.007156 5 H -0.057745 0.441118 -0.040844 -0.007156 0.609499 -0.056269 6 H -0.057745 0.441118 -0.040844 -0.007156 -0.056269 0.609499 7 O 0.241581 -0.112615 0.005447 -0.000463 0.004906 0.004906 8 H -0.018698 0.017306 -0.000463 0.000038 -0.000682 -0.000682 9 H 0.441118 -0.057745 0.004906 -0.000682 -0.009789 0.008288 10 H 0.441118 -0.057745 0.004906 -0.000682 0.008288 -0.009789 7 8 9 10 1 C 0.241581 -0.018698 0.441118 0.441118 2 C -0.112615 0.017306 -0.057745 -0.057745 3 O 0.005447 -0.000463 0.004906 0.004906 4 H -0.000463 0.000038 -0.000682 -0.000682 5 H 0.004906 -0.000682 -0.009789 0.008288 6 H 0.004906 -0.000682 0.008288 -0.009789 7 O 8.127848 0.256035 -0.040844 -0.040844 8 H 0.256035 0.494029 -0.007156 -0.007156 9 H -0.040844 -0.007156 0.609499 -0.056269 10 H -0.040844 -0.007156 -0.056269 0.609499 Mulliken charges: 1 1 C -0.038821 2 C -0.038821 3 O -0.445958 4 H 0.267429 5 H 0.108675 6 H 0.108675 7 O -0.445958 8 H 0.267429 9 H 0.108675 10 H 0.108675 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.178530 2 C 0.178530 3 O -0.178530 7 O -0.178530 APT charges: 1 1 C 0.478270 2 C 0.478270 3 O -0.613927 4 H 0.254558 5 H -0.059451 6 H -0.059451 7 O -0.613927 8 H 0.254558 9 H -0.059451 10 H -0.059451 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.359369 2 C 0.359369 3 O -0.359369 7 O -0.359369 Electronic spatial extent (au): = 343.4842 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.9939 YY= -19.4727 ZZ= -25.8599 XY= 6.8081 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8851 YY= 4.6361 ZZ= -1.7510 XY= 6.8081 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -75.4135 YYYY= -198.5464 ZZZZ= -39.5959 XXXY= 14.8475 XXXZ= 0.0000 YYYX= 35.6487 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.5201 XXZZ= -17.9749 YYZZ= -61.3718 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 6.3894 N-N= 1.301225856914D+02 E-N=-8.012697101063D+02 KE= 2.294897451978D+02 Symmetry AG KE= 1.096496330630D+02 Symmetry BG KE= 6.705041527730D+00 Symmetry AU KE= 6.680814962242D+00 Symmetry BU KE= 1.064542556448D+02 Exact polarizability: 34.608 -0.772 40.546 -0.000 0.000 31.433 Approx polarizability: 46.340 -1.167 48.170 0.000 -0.000 42.183 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 --- -5.4651 -0.0002 0.0003 0.0004 2.1397 6.8790 Low frequencies --- 109.8067 184.5573 213.4709 Diagonal vibrational polarizability: 3.0020691 11.2401349 241.3317744 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 AU BG AU Frequencies -- 109.8067 184.5566 213.4709 Red. masses -- 3.3507 1.1155 1.0438 Frc consts -- 0.0238 0.0224 0.0280 IR Inten -- 49.5561 0.0000 220.8705 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.21 -0.00 -0.00 0.04 -0.00 0.00 -0.04 2 6 0.00 0.00 -0.21 -0.00 -0.00 -0.04 0.00 -0.00 -0.04 3 8 -0.00 -0.00 0.21 0.00 0.00 -0.05 -0.00 0.00 -0.01 4 1 0.00 -0.00 -0.14 0.00 -0.00 0.70 0.00 -0.00 0.70 5 1 -0.19 0.18 -0.35 -0.03 -0.03 -0.06 0.00 0.03 -0.04 6 1 0.19 -0.18 -0.35 0.03 0.03 -0.06 -0.00 -0.03 -0.04 7 8 0.00 0.00 0.21 0.00 0.00 0.05 0.00 -0.00 -0.01 8 1 -0.00 0.00 -0.14 0.00 -0.00 -0.70 -0.00 0.00 0.70 9 1 0.19 -0.18 -0.35 -0.03 -0.03 0.06 -0.00 -0.03 -0.04 10 1 -0.19 0.18 -0.35 0.03 0.03 0.06 0.00 0.03 -0.04 4 5 6 BU AG AU Frequencies -- 295.1858 476.7427 833.6314 Red. masses -- 3.3343 6.8506 1.0955 Frc consts -- 0.1712 0.9174 0.4485 IR Inten -- 21.0312 0.0000 0.8255 Atom AN X Y Z X Y Z X Y Z 1 6 0.20 0.12 0.00 0.13 -0.18 -0.00 0.00 -0.00 -0.06 2 6 0.20 0.12 -0.00 -0.13 0.18 -0.00 -0.00 0.00 -0.06 3 8 -0.15 -0.13 -0.00 -0.03 0.40 0.00 0.00 -0.00 0.02 4 1 -0.43 0.05 0.00 0.24 0.23 0.00 -0.00 0.00 -0.03 5 1 0.19 0.28 -0.01 -0.12 0.28 0.01 0.38 0.23 0.22 6 1 0.19 0.28 0.01 -0.12 0.28 -0.01 -0.38 -0.23 0.22 7 8 -0.15 -0.13 0.00 0.03 -0.40 0.00 -0.00 0.00 0.02 8 1 -0.43 0.05 -0.00 -0.24 -0.23 0.00 0.00 -0.00 -0.03 9 1 0.19 0.28 0.01 0.12 -0.28 0.01 -0.38 -0.23 0.22 10 1 0.19 0.28 -0.01 0.12 -0.28 -0.01 0.38 0.23 0.22 7 8 9 AG BU AG Frequencies -- 983.8831 1051.7825 1066.1762 Red. masses -- 2.2352 9.2445 4.5811 Frc consts -- 1.2748 6.0254 3.0681 IR Inten -- 0.0000 225.3072 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.21 0.10 0.00 -0.26 0.35 -0.00 -0.13 0.28 -0.00 2 6 -0.21 -0.10 0.00 -0.26 0.35 0.00 0.13 -0.28 -0.00 3 8 -0.00 -0.02 -0.00 0.24 -0.28 -0.00 -0.16 0.15 0.00 4 1 0.48 -0.34 -0.00 -0.24 0.01 0.00 0.03 0.04 -0.00 5 1 -0.20 -0.10 0.01 -0.21 0.11 0.01 0.05 -0.42 -0.03 6 1 -0.20 -0.10 -0.01 -0.21 0.11 -0.01 0.05 -0.42 0.03 7 8 0.00 0.02 -0.00 0.24 -0.28 0.00 0.16 -0.15 0.00 8 1 -0.48 0.34 -0.00 -0.24 0.01 -0.00 -0.03 -0.04 -0.00 9 1 0.20 0.10 0.01 -0.21 0.11 -0.01 -0.05 0.42 -0.03 10 1 0.20 0.10 -0.01 -0.21 0.11 0.01 -0.05 0.42 0.03 10 11 12 BG BU AU Frequencies -- 1155.6189 1189.1376 1223.7894 Red. masses -- 1.5392 1.0351 1.1298 Frc consts -- 1.2111 0.8623 0.9969 IR Inten -- 0.0000 85.5025 1.4047 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.15 -0.01 0.01 0.00 -0.00 -0.00 0.06 2 6 -0.00 0.00 -0.15 -0.01 0.01 -0.00 0.00 0.00 0.06 3 8 0.00 0.00 0.05 -0.02 -0.02 0.00 -0.00 -0.00 -0.04 4 1 -0.00 0.00 -0.00 0.48 -0.34 -0.00 0.00 -0.00 -0.01 5 1 0.42 -0.20 0.15 -0.01 0.27 -0.00 -0.18 0.46 -0.06 6 1 -0.42 0.20 0.15 -0.01 0.27 0.00 0.18 -0.46 -0.06 7 8 0.00 0.00 -0.05 -0.02 -0.02 -0.00 0.00 0.00 -0.04 8 1 -0.00 0.00 0.00 0.48 -0.34 0.00 -0.00 0.00 -0.01 9 1 0.42 -0.20 -0.15 -0.01 0.27 0.00 0.18 -0.46 -0.06 10 1 -0.42 0.20 -0.15 -0.01 0.27 -0.00 -0.18 0.46 -0.06 13 14 15 AG BG BU Frequencies -- 1283.6022 1305.5090 1406.3589 Red. masses -- 1.2486 1.1027 1.3294 Frc consts -- 1.2121 1.1073 1.5492 IR Inten -- 0.0000 0.0000 8.8000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.00 -0.00 -0.00 0.00 0.06 -0.04 -0.10 -0.00 2 6 0.09 0.00 -0.00 -0.00 0.00 -0.06 -0.04 -0.10 0.00 3 8 -0.05 -0.01 0.00 0.00 -0.00 -0.01 0.05 0.01 -0.00 4 1 0.45 -0.32 -0.00 0.00 -0.00 -0.01 -0.28 0.22 0.00 5 1 0.10 0.29 0.00 0.11 0.49 0.02 -0.03 0.42 0.01 6 1 0.10 0.29 -0.00 -0.11 -0.49 0.02 -0.03 0.42 -0.01 7 8 0.05 0.01 0.00 0.00 -0.00 0.01 0.05 0.01 0.00 8 1 -0.45 0.32 -0.00 0.00 -0.00 0.01 -0.28 0.22 -0.00 9 1 -0.10 -0.29 0.00 0.11 0.49 -0.02 -0.03 0.42 -0.01 10 1 -0.10 -0.29 -0.00 -0.11 -0.49 -0.02 -0.03 0.42 0.01 16 17 18 AG AG BU Frequencies -- 1475.8363 1520.3937 1531.0739 Red. masses -- 1.5755 1.0823 1.0887 Frc consts -- 2.0218 1.4741 1.5037 IR Inten -- 0.0000 0.0000 5.6164 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.15 0.00 0.06 0.01 0.00 -0.06 0.00 0.00 2 6 -0.04 -0.15 0.00 -0.06 -0.01 0.00 -0.06 0.00 -0.00 3 8 0.04 0.01 -0.00 -0.01 0.00 -0.00 -0.00 0.00 0.00 4 1 -0.25 0.19 -0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 5 1 -0.03 0.43 0.02 0.40 -0.03 0.30 0.39 -0.01 0.30 6 1 -0.03 0.43 -0.02 0.40 -0.03 -0.30 0.39 -0.01 -0.30 7 8 -0.04 -0.01 -0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 8 1 0.25 -0.19 -0.00 0.01 -0.01 0.00 0.00 -0.00 0.00 9 1 0.03 -0.43 0.02 -0.40 0.03 0.30 0.39 -0.01 -0.30 10 1 0.03 -0.43 -0.02 -0.40 0.03 -0.30 0.39 -0.01 0.30 19 20 21 AG BU BG Frequencies -- 2996.0324 3002.8003 3021.5437 Red. masses -- 1.0543 1.0547 1.1066 Frc consts -- 5.5760 5.6029 5.9522 IR Inten -- 0.0000 103.3890 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.00 -0.00 0.05 0.00 -0.00 0.00 -0.00 0.07 2 6 0.05 0.00 -0.00 0.05 0.00 0.00 0.00 -0.00 -0.07 3 8 0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 4 1 0.01 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 -0.28 -0.00 0.42 -0.28 -0.00 0.41 -0.29 -0.00 0.40 6 1 -0.28 -0.00 -0.42 -0.28 -0.00 -0.41 0.29 0.00 0.40 7 8 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 -0.01 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 9 1 0.28 0.00 0.42 -0.28 -0.00 -0.41 -0.29 -0.00 -0.40 10 1 0.28 0.00 -0.42 -0.28 -0.00 0.41 0.29 0.00 -0.40 22 23 24 AU AG BU Frequencies -- 3050.3566 3850.0991 3850.6393 Red. masses -- 1.1122 1.0669 1.0668 Frc consts -- 6.0972 9.3175 9.3192 IR Inten -- 81.3588 0.0000 80.3498 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.07 0.00 0.00 0.00 -0.00 0.00 -0.00 2 6 -0.00 0.00 -0.07 -0.00 -0.00 0.00 -0.00 0.00 0.00 3 8 0.00 -0.00 0.00 -0.02 -0.04 0.00 -0.02 -0.04 0.00 4 1 -0.00 0.00 0.00 0.38 0.59 -0.00 0.38 0.59 -0.00 5 1 -0.29 -0.01 0.40 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.29 0.01 0.40 -0.00 0.00 0.00 -0.00 0.00 0.00 7 8 -0.00 0.00 0.00 0.02 0.04 0.00 -0.02 -0.04 -0.00 8 1 0.00 -0.00 0.00 -0.38 -0.59 -0.00 0.38 0.59 0.00 9 1 0.29 0.01 0.40 0.00 -0.00 -0.00 -0.00 0.00 0.00 10 1 -0.29 -0.01 0.40 0.00 -0.00 0.00 -0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Molecular mass: 62.03678 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 59.066502 452.473705 488.803566 X -0.135578 0.990767 0.000000 Y 0.990767 0.135578 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.46638 0.19142 0.17720 Rotational constants (GHZ): 30.55439 3.98861 3.69216 Zero-point vibrational energy 221775.9 (Joules/Mol) 53.00570 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 157.99 265.54 307.14 424.71 685.93 (Kelvin) 1199.41 1415.59 1513.28 1533.99 1662.68 1710.90 1760.76 1846.82 1878.34 2023.44 2123.40 2187.51 2202.87 4310.62 4320.36 4347.33 4388.78 5539.43 5540.21 Zero-point correction= 0.084470 (Hartree/Particle) Thermal correction to Energy= 0.090076 Thermal correction to Enthalpy= 0.091020 Thermal correction to Gibbs Free Energy= 0.057097 Sum of electronic and zero-point Energies= -230.251627 Sum of electronic and thermal Energies= -230.246020 Sum of electronic and thermal Enthalpies= -230.245076 Sum of electronic and thermal Free Energies= -230.279000 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.524 17.457 71.399 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.295 Rotational 0.889 2.981 22.706 Vibrational 54.746 11.495 10.398 Vibration 1 0.606 1.941 3.272 Vibration 2 0.631 1.861 2.282 Vibration 3 0.644 1.820 2.014 Vibration 4 0.689 1.683 1.444 Vibration 5 0.833 1.302 0.719 Q Log10(Q) Ln(Q) Total Bot 0.546313D-26 -26.262558 -60.471775 Total V=0 0.389846D+13 12.590893 28.991601 Vib (Bot) 0.139048D-37 -37.856836 -87.168586 Vib (Bot) 1 0.186528D+01 0.270743 0.623410 Vib (Bot) 2 0.108656D+01 0.036052 0.083013 Vib (Bot) 3 0.929109D+00 -0.031933 -0.073529 Vib (Bot) 4 0.645995D+00 -0.189771 -0.436963 Vib (Bot) 5 0.351789D+00 -0.453718 -1.044724 Vib (V=0) 0.992235D+01 0.996615 2.294790 Vib (V=0) 1 0.243113D+01 0.385808 0.888356 Vib (V=0) 2 0.169608D+01 0.229446 0.528319 Vib (V=0) 3 0.155510D+01 0.191759 0.441542 Vib (V=0) 4 0.131689D+01 0.119550 0.275273 Vib (V=0) 5 0.111136D+01 0.045853 0.105580 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.192056D+08 7.283428 16.770712 Rotational 0.204574D+05 4.310850 9.926099 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000024015 0.000000000 -0.000028926 2 6 -0.000024015 -0.000000000 0.000028926 3 8 -0.000023212 0.000000000 -0.000000113 4 1 -0.000013099 0.000000000 0.000009154 5 1 0.000027839 0.000011354 0.000021344 6 1 0.000027839 -0.000011354 0.000021344 7 8 0.000023212 0.000000000 0.000000113 8 1 0.000013099 -0.000000000 -0.000009154 9 1 -0.000027839 0.000011354 -0.000021344 10 1 -0.000027839 -0.000011354 -0.000021344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028926 RMS 0.000018123 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080595 RMS 0.000022945 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 --- 0.00101 0.00114 0.00275 0.04765 0.04930 Eigenvalues --- 0.05787 0.06692 0.09621 0.10259 0.11720 Eigenvalues --- 0.14958 0.15090 0.15796 0.19289 0.24744 Eigenvalues --- 0.29580 0.31640 0.31836 0.31959 0.32734 Eigenvalues --- 0.35928 0.39558 0.53324 0.53351 Angle between quadratic step and forces= 39.86 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023302 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.88D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86428 0.00008 0.00000 0.00021 0.00021 2.86449 R2 2.69605 -0.00003 0.00000 -0.00001 -0.00001 2.69604 R3 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R4 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R5 2.69605 -0.00003 0.00000 -0.00001 -0.00001 2.69604 R6 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R7 2.07069 0.00000 0.00000 -0.00000 -0.00000 2.07069 R8 1.81771 0.00001 0.00000 0.00002 0.00002 1.81773 R9 1.81771 0.00001 0.00000 0.00002 0.00002 1.81773 A1 1.86837 0.00003 0.00000 0.00009 0.00009 1.86846 A2 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A3 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A4 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A5 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A6 1.89165 0.00001 0.00000 0.00018 0.00018 1.89184 A7 1.86837 0.00003 0.00000 0.00009 0.00009 1.86846 A8 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A9 1.90815 0.00001 0.00000 0.00013 0.00013 1.90829 A10 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A11 1.94356 -0.00003 0.00000 -0.00026 -0.00026 1.94330 A12 1.89165 0.00001 0.00000 0.00018 0.00018 1.89184 A13 1.90156 -0.00002 0.00000 -0.00016 -0.00016 1.90139 A14 1.90156 -0.00002 0.00000 -0.00016 -0.00016 1.90139 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.03414 -0.00001 0.00000 -0.00019 -0.00019 -1.03433 D3 1.03414 0.00001 0.00000 0.00019 0.00019 1.03433 D4 -1.03414 -0.00001 0.00000 -0.00019 -0.00019 -1.03433 D5 1.07331 -0.00002 0.00000 -0.00038 -0.00038 1.07293 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 1.03414 0.00001 0.00000 0.00019 0.00019 1.03433 D8 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D9 -1.07331 0.00002 0.00000 0.00038 0.00038 -1.07293 D10 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.05679 -0.00002 0.00000 -0.00007 -0.00007 1.05673 D12 -1.05679 0.00002 0.00000 0.00007 0.00007 -1.05673 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 1.05679 -0.00002 0.00000 -0.00007 -0.00007 1.05673 D15 -1.05679 0.00002 0.00000 0.00007 0.00007 -1.05673 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000443 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-5.361843D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5157 -DE/DX = 0.0001 ! ! R2 R(1,7) 1.4267 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0958 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0958 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4267 -DE/DX = 0.0 ! ! R6 R(2,5) 1.0958 -DE/DX = 0.0 ! ! R7 R(2,6) 1.0958 -DE/DX = 0.0 ! ! R8 R(3,4) 0.9619 -DE/DX = 0.0 ! ! R9 R(7,8) 0.9619 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.0497 -DE/DX = 0.0 ! ! A2 A(2,1,9) 109.3292 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.3292 -DE/DX = 0.0 ! ! A4 A(7,1,9) 111.3579 -DE/DX = 0.0 ! ! A5 A(7,1,10) 111.3579 -DE/DX = 0.0 ! ! A6 A(9,1,10) 108.3837 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.0497 -DE/DX = 0.0 ! ! A8 A(1,2,5) 109.3292 -DE/DX = 0.0 ! ! A9 A(1,2,6) 109.3292 -DE/DX = 0.0 ! ! A10 A(3,2,5) 111.3579 -DE/DX = 0.0 ! ! A11 A(3,2,6) 111.3579 -DE/DX = 0.0 ! ! A12 A(5,2,6) 108.3837 -DE/DX = 0.0 ! ! A13 A(2,3,4) 108.9513 -DE/DX = 0.0 ! ! A14 A(1,7,8) 108.9513 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,5) -59.252 -DE/DX = 0.0 ! ! D3 D(7,1,2,6) 59.252 -DE/DX = 0.0 ! ! D4 D(9,1,2,3) -59.252 -DE/DX = 0.0 ! ! D5 D(9,1,2,5) 61.496 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(10,1,2,3) 59.252 -DE/DX = 0.0 ! ! D8 D(10,1,2,5) 180.0 -DE/DX = 0.0 ! ! D9 D(10,1,2,6) -61.496 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 180.0 -DE/DX = 0.0 ! ! D11 D(9,1,7,8) 60.5498 -DE/DX = 0.0 ! ! D12 D(10,1,7,8) -60.5498 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D14 D(5,2,3,4) 60.5498 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -60.5498 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.355290D+02 0.526486D+01 0.585794D+01 aniso 0.812346D+01 0.120377D+01 0.133938D+01 xx 0.372052D+02 0.551325D+01 0.613431D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.314329D+02 0.465787D+01 0.518258D+01 zx 0.304544D+01 0.451288D+00 0.502126D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.379489D+02 0.562345D+01 0.625694D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C2H6O2\BESSELMAN\08-Feb -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C2H6O2 1,2-ethanediol\\0,1\C,0.0127036925,0.,0.012251412 6\C,-0.0127036925,0.,1.5277485874\O,1.3440794613,0.,1.9688610503\H,1.3 598775753,0.,2.9306209701\H,-0.5473534551,0.8886417535,1.8815280865\H, -0.5473534551,-0.8886417535,1.8815280865\O,-1.3440794613,0.,-0.4288610 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The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 1 minutes 26.9 seconds. Elapsed time: 0 days 0 hours 1 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:29:10 2024.